X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 18:41:42 Author: Axel T. Brunger Copyright: 1988-96 (Yale University), 1987 (Harvard University) X-PLOR>! dgsa.inp -- Clean up the output of dg.inp using simulated annealing X-PLOR>! Dave Schweisguth , 22 Jul 1996 X-PLOR>! Derived from nmr/dgsa.inp X-PLOR> X-PLOR>evaluate ($init_t=3000) ! Temperature for constant-temperature MD EVALUATE: symbol $INIT_T set to 3000.00 (real) X-PLOR>evaluate ($high_steps=6000) ! Number of steps at high temp EVALUATE: symbol $HIGH_STEPS set to 6000.00 (real) X-PLOR>evaluate ($high_timestep=0.002) ! Time of each MD step at high temp EVALUATE: symbol $HIGH_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($final_t=300) ! Final temperature EVALUATE: symbol $FINAL_T set to 300.000 (real) X-PLOR>evaluate ($cool_steps=7500) ! Number of steps for cooling EVALUATE: symbol $COOL_STEPS set to 7500.00 (real) X-PLOR>evaluate ($cool_timestep=0.002) ! Time of each MD step when cooling EVALUATE: symbol $COOL_TIMESTEP set to 0.200000E-02 (real) X-PLOR>evaluate ($tempstep=50) ! Degree increment for cooling EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR> X-PLOR>set seed=@xplor.seed end ! Use 'xplor -s' ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/xplor.seed opened. SEED=96059.8100280762 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:39:32 created by user: COOR>ATOM 1 P GUA 1 11.985 -3.989 8.809 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.459 -6.228 5.905 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @template.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/template.pdb opened. COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0159 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9339 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0175 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8652 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0537 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9818 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9270 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2543 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9265 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2559 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3958 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0938 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2049 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9050 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4962 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1320 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5991 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8584 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5746 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8760 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5772 X-PLOR> X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 15374 intra-atom interactions NBONDS: found 15440 intra-atom interactions NBONDS: found 15481 intra-atom interactions NBONDS: found 15537 intra-atom interactions NBONDS: found 15620 intra-atom interactions NBONDS: found 15648 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =103110.704 grad(E)=307.879 E(BOND)=13649.583 E(VDW )=11634.365 | | E(CDIH)=4237.745 E(NOE )=73055.296 E(PLAN)=533.714 | ------------------------------------------------------------------------------- NBONDS: found 15697 intra-atom interactions NBONDS: found 15662 intra-atom interactions NBONDS: found 15675 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =57897.684 grad(E)=187.581 E(BOND)=4664.487 E(VDW )=7987.025 | | E(CDIH)=3133.839 E(NOE )=41807.199 E(PLAN)=305.133 | ------------------------------------------------------------------------------- NBONDS: found 15690 intra-atom interactions NBONDS: found 15663 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =41082.386 grad(E)=100.602 E(BOND)=1882.151 E(VDW )=5749.711 | | E(CDIH)=2704.177 E(NOE )=30559.537 E(PLAN)=186.810 | ------------------------------------------------------------------------------- NBONDS: found 15574 intra-atom interactions NBONDS: found 15499 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =32272.147 grad(E)=99.939 E(BOND)=1545.868 E(VDW )=4079.787 | | E(CDIH)=2101.478 E(NOE )=24300.225 E(PLAN)=244.790 | ------------------------------------------------------------------------------- NBONDS: found 15377 intra-atom interactions NBONDS: found 15284 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =26466.842 grad(E)=76.131 E(BOND)=1034.247 E(VDW )=2813.893 | | E(CDIH)=1479.050 E(NOE )=20863.211 E(PLAN)=276.441 | ------------------------------------------------------------------------------- NBONDS: found 15156 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =22492.333 grad(E)=51.200 E(BOND)=631.459 E(VDW )=1972.894 | | E(CDIH)=1257.743 E(NOE )=18336.284 E(PLAN)=293.953 | ------------------------------------------------------------------------------- NBONDS: found 15002 intra-atom interactions NBONDS: found 14624 intra-atom interactions NBONDS: found 14949 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =20634.248 grad(E)=62.861 E(BOND)=769.969 E(VDW )=1682.634 | | E(CDIH)=1278.024 E(NOE )=16624.709 E(PLAN)=278.912 | ------------------------------------------------------------------------------- NBONDS: found 14811 intra-atom interactions NBONDS: found 14688 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =18505.048 grad(E)=57.049 E(BOND)=583.522 E(VDW )=1351.864 | | E(CDIH)=1206.878 E(NOE )=15109.955 E(PLAN)=252.829 | ------------------------------------------------------------------------------- NBONDS: found 14559 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =17141.289 grad(E)=38.611 E(BOND)=413.279 E(VDW )=1302.085 | | E(CDIH)=1102.863 E(NOE )=14110.304 E(PLAN)=212.758 | ------------------------------------------------------------------------------- NBONDS: found 14438 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =16015.712 grad(E)=32.176 E(BOND)=343.292 E(VDW )=1084.115 | | E(CDIH)=847.614 E(NOE )=13521.634 E(PLAN)=219.057 | ------------------------------------------------------------------------------- NBONDS: found 14207 intra-atom interactions NBONDS: found 14375 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =15269.385 grad(E)=32.429 E(BOND)=288.460 E(VDW )=873.281 | | E(CDIH)=813.985 E(NOE )=13077.356 E(PLAN)=216.302 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =14795.785 grad(E)=20.146 E(BOND)=227.024 E(VDW )=772.305 | | E(CDIH)=734.696 E(NOE )=12851.964 E(PLAN)=209.796 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14779.268 grad(E)=18.751 E(BOND)=223.025 E(VDW )=770.311 | | E(CDIH)=732.976 E(NOE )=12843.436 E(PLAN)=209.520 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14956.211 grad(E)=22.707 E(BOND)=222.994 E(VDW )=770.288 | | E(CDIH)=910.081 E(NOE )=12843.332 E(PLAN)=209.517 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14779.089 grad(E)=18.740 E(BOND)=222.994 E(VDW )=770.288 | | E(CDIH)=732.956 E(NOE )=12843.334 E(PLAN)=209.517 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =14779.089 grad(E)=18.740 E(BOND)=222.994 E(VDW )=770.288 | | E(CDIH)=732.956 E(NOE )=12843.334 E(PLAN)=209.517 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 14348 intra-atom interactions NBONDS: found 14289 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =107646.730 grad(E)=351.648 E(BOND)=13994.601 E(ANGL)=71372.608 | | E(VDW )=2812.963 E(CDIH)=2182.896 E(NOE )=16914.566 E(PLAN)=369.095 | ------------------------------------------------------------------------------- NBONDS: found 14222 intra-atom interactions NBONDS: found 14231 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =71793.305 grad(E)=189.687 E(BOND)=5209.680 E(ANGL)=38367.841 | | E(VDW )=3340.452 E(CDIH)=2869.496 E(NOE )=21546.503 E(PLAN)=459.334 | ------------------------------------------------------------------------------- NBONDS: found 14241 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =58720.332 grad(E)=108.351 E(BOND)=3748.069 E(ANGL)=25955.403 | | E(VDW )=3347.017 E(CDIH)=3358.264 E(NOE )=21867.725 E(PLAN)=443.854 | ------------------------------------------------------------------------------- NBONDS: found 14195 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =51967.806 grad(E)=102.931 E(BOND)=2887.085 E(ANGL)=21698.834 | | E(VDW )=3271.691 E(CDIH)=3385.101 E(NOE )=20290.758 E(PLAN)=434.338 | ------------------------------------------------------------------------------- NBONDS: found 14116 intra-atom interactions NBONDS: found 13970 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =47223.838 grad(E)=84.314 E(BOND)=2178.645 E(ANGL)=18584.988 | | E(VDW )=2910.686 E(CDIH)=3369.777 E(NOE )=19732.285 E(PLAN)=447.458 | ------------------------------------------------------------------------------- NBONDS: found 13849 intra-atom interactions NBONDS: found 13647 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =43773.214 grad(E)=83.990 E(BOND)=1875.118 E(ANGL)=16206.018 | | E(VDW )=2818.636 E(CDIH)=3210.048 E(NOE )=19190.081 E(PLAN)=473.313 | ------------------------------------------------------------------------------- NBONDS: found 13499 intra-atom interactions NBONDS: found 13402 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =40306.306 grad(E)=85.224 E(BOND)=1998.579 E(ANGL)=13583.831 | | E(VDW )=2451.472 E(CDIH)=3086.466 E(NOE )=18747.416 E(PLAN)=438.542 | ------------------------------------------------------------------------------- NBONDS: found 13270 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =36793.274 grad(E)=62.330 E(BOND)=1797.090 E(ANGL)=10893.557 | | E(VDW )=2154.865 E(CDIH)=3040.899 E(NOE )=18497.002 E(PLAN)=409.860 | ------------------------------------------------------------------------------- NBONDS: found 13181 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =33964.668 grad(E)=73.995 E(BOND)=1577.377 E(ANGL)=9939.237 | | E(VDW )=1887.941 E(CDIH)=2920.953 E(NOE )=17242.057 E(PLAN)=397.103 | ------------------------------------------------------------------------------- NBONDS: found 13172 intra-atom interactions NBONDS: found 13137 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =31761.640 grad(E)=50.971 E(BOND)=1490.991 E(ANGL)=9578.501 | | E(VDW )=1468.833 E(CDIH)=2857.354 E(NOE )=15980.174 E(PLAN)=385.787 | ------------------------------------------------------------------------------- NBONDS: found 13081 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =30227.430 grad(E)=44.805 E(BOND)=1357.821 E(ANGL)=9357.984 | | E(VDW )=1275.056 E(CDIH)=2804.124 E(NOE )=15059.671 E(PLAN)=372.775 | ------------------------------------------------------------------------------- NBONDS: found 13043 intra-atom interactions NBONDS: found 12969 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =28876.035 grad(E)=41.584 E(BOND)=1242.929 E(ANGL)=9120.043 | | E(VDW )=1240.515 E(CDIH)=2579.720 E(NOE )=14345.891 E(PLAN)=346.937 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =27803.036 grad(E)=32.584 E(BOND)=1149.383 E(ANGL)=8777.131 | | E(VDW )=1256.140 E(CDIH)=2502.229 E(NOE )=13802.025 E(PLAN)=316.128 | ------------------------------------------------------------------------------- NBONDS: found 12973 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =26989.904 grad(E)=35.152 E(BOND)=1159.159 E(ANGL)=8636.474 | | E(VDW )=1278.412 E(CDIH)=2452.902 E(NOE )=13167.616 E(PLAN)=295.342 | ------------------------------------------------------------------------------- NBONDS: found 12916 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =26258.815 grad(E)=41.445 E(BOND)=1044.510 E(ANGL)=8460.021 | | E(VDW )=1278.116 E(CDIH)=2403.104 E(NOE )=12789.271 E(PLAN)=283.791 | ------------------------------------------------------------------------------- NBONDS: found 12816 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =25490.728 grad(E)=38.240 E(BOND)=1049.132 E(ANGL)=8182.246 | | E(VDW )=1222.052 E(CDIH)=2369.896 E(NOE )=12380.491 E(PLAN)=286.911 | ------------------------------------------------------------------------------- NBONDS: found 12709 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =24546.127 grad(E)=41.034 E(BOND)=1018.854 E(ANGL)=7915.316 | | E(VDW )=1142.768 E(CDIH)=2316.622 E(NOE )=11834.765 E(PLAN)=317.802 | ------------------------------------------------------------------------------- NBONDS: found 12625 intra-atom interactions NBONDS: found 12548 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =23482.131 grad(E)=41.246 E(BOND)=871.211 E(ANGL)=7598.719 | | E(VDW )=1144.336 E(CDIH)=2271.436 E(NOE )=11264.547 E(PLAN)=331.882 | ------------------------------------------------------------------------------- NBONDS: found 12507 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =22571.574 grad(E)=39.672 E(BOND)=787.874 E(ANGL)=7242.324 | | E(VDW )=1106.373 E(CDIH)=2285.262 E(NOE )=10821.031 E(PLAN)=328.709 | ------------------------------------------------------------------------------- NBONDS: found 12498 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =21849.898 grad(E)=33.567 E(BOND)=752.682 E(ANGL)=6818.029 | | E(VDW )=1016.351 E(CDIH)=2287.400 E(NOE )=10643.333 E(PLAN)=332.102 | ------------------------------------------------------------------------------- NBONDS: found 12466 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =21124.477 grad(E)=35.120 E(BOND)=752.324 E(ANGL)=6686.955 | | E(VDW )=981.074 E(CDIH)=2260.140 E(NOE )=10104.274 E(PLAN)=339.711 | ------------------------------------------------------------------------------- NBONDS: found 12425 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =20497.691 grad(E)=29.997 E(BOND)=725.886 E(ANGL)=6523.706 | | E(VDW )=942.607 E(CDIH)=2241.254 E(NOE )=9736.536 E(PLAN)=327.703 | ------------------------------------------------------------------------------- NBONDS: found 12382 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =19970.929 grad(E)=29.044 E(BOND)=699.997 E(ANGL)=6287.904 | | E(VDW )=892.881 E(CDIH)=2211.786 E(NOE )=9560.139 E(PLAN)=318.221 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =19542.065 grad(E)=24.742 E(BOND)=678.665 E(ANGL)=6125.102 | | E(VDW )=855.748 E(CDIH)=2206.122 E(NOE )=9355.607 E(PLAN)=320.819 | ------------------------------------------------------------------------------- NBONDS: found 12362 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =19218.460 grad(E)=22.018 E(BOND)=668.928 E(ANGL)=6007.462 | | E(VDW )=864.032 E(CDIH)=2193.552 E(NOE )=9159.252 E(PLAN)=325.235 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =18963.741 grad(E)=19.958 E(BOND)=651.281 E(ANGL)=5990.797 | | E(VDW )=863.800 E(CDIH)=2163.335 E(NOE )=8970.424 E(PLAN)=324.103 | ------------------------------------------------------------------------------- NBONDS: found 12289 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =18764.940 grad(E)=18.943 E(BOND)=624.589 E(ANGL)=5930.540 | | E(VDW )=863.752 E(CDIH)=2145.582 E(NOE )=8880.642 E(PLAN)=319.836 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =18582.475 grad(E)=19.247 E(BOND)=619.317 E(ANGL)=5903.649 | | E(VDW )=855.708 E(CDIH)=2127.481 E(NOE )=8755.700 E(PLAN)=320.620 | ------------------------------------------------------------------------------- NBONDS: found 12217 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =18403.178 grad(E)=17.392 E(BOND)=618.758 E(ANGL)=5850.717 | | E(VDW )=826.900 E(CDIH)=2106.056 E(NOE )=8693.022 E(PLAN)=307.725 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =18223.673 grad(E)=19.191 E(BOND)=609.547 E(ANGL)=5767.660 | | E(VDW )=807.098 E(CDIH)=2101.471 E(NOE )=8644.956 E(PLAN)=292.940 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.192521295E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.15964 0.05868 0.02421 ang. mom. [amu A/ps] : -75792.56873-119122.59885 49070.61141 kin. ener. [Kcal/mol] : 2.38778 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12182 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24537.897 E(kin)=6122.988 temperature=3034.198 | | Etotal =18414.909 grad(E)=72.059 E(BOND)=60.955 E(ANGL)=576.766 | | E(DIHE)=0.000 E(IMPR)=5930.723 E(VDW )=807.098 E(CDIH)=2101.471 | | E(NOE )=8644.956 E(PLAN)=292.940 | ------------------------------------------------------------------------------- NBONDS: found 12138 intra-atom interactions NBONDS: found 12053 intra-atom interactions NBONDS: found 12040 intra-atom interactions NBONDS: found 12025 intra-atom interactions NBONDS: found 11963 intra-atom interactions NBONDS: found 11905 intra-atom interactions NBONDS: found 11857 intra-atom interactions NBONDS: found 11819 intra-atom interactions NBONDS: found 11796 intra-atom interactions NBONDS: found 11809 intra-atom interactions NBONDS: found 11812 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=23547.832 E(kin)=6474.420 temperature=3208.347 | | Etotal =17073.412 grad(E)=68.132 E(BOND)=2199.830 E(ANGL)=4526.913 | | E(DIHE)=0.000 E(IMPR)=2688.369 E(VDW )=664.358 E(CDIH)=1267.827 | | E(NOE )=5538.641 E(PLAN)=187.474 | ------------------------------------------------------------------------------- NBONDS: found 11791 intra-atom interactions NBONDS: found 11747 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11650 intra-atom interactions NBONDS: found 11622 intra-atom interactions NBONDS: found 11594 intra-atom interactions NBONDS: found 11583 intra-atom interactions NBONDS: found 11562 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11434 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=21138.034 E(kin)=6940.049 temperature=3439.086 | | Etotal =14197.985 grad(E)=67.667 E(BOND)=2038.708 E(ANGL)=3789.628 | | E(DIHE)=0.000 E(IMPR)=2343.257 E(VDW )=404.150 E(CDIH)=1062.477 | | E(NOE )=4376.828 E(PLAN)=182.936 | ------------------------------------------------------------------------------- NBONDS: found 11340 intra-atom interactions NBONDS: found 11238 intra-atom interactions NBONDS: found 11157 intra-atom interactions NBONDS: found 11109 intra-atom interactions NBONDS: found 11045 intra-atom interactions NBONDS: found 10951 intra-atom interactions NBONDS: found 10871 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10798 intra-atom interactions NBONDS: found 10685 intra-atom interactions NBONDS: found 10625 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18763.869 E(kin)=6437.863 temperature=3190.231 | | Etotal =12326.006 grad(E)=62.572 E(BOND)=1971.565 E(ANGL)=3429.173 | | E(DIHE)=0.000 E(IMPR)=1510.691 E(VDW )=438.806 E(CDIH)=717.146 | | E(NOE )=4078.492 E(PLAN)=180.132 | ------------------------------------------------------------------------------- NBONDS: found 10591 intra-atom interactions NBONDS: found 10550 intra-atom interactions NBONDS: found 10540 intra-atom interactions NBONDS: found 10511 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10500 intra-atom interactions NBONDS: found 10465 intra-atom interactions NBONDS: found 10472 intra-atom interactions NBONDS: found 10458 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10465 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10446 intra-atom interactions NBONDS: found 10431 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15555.402 E(kin)=6397.567 temperature=3170.263 | | Etotal =9157.835 grad(E)=62.961 E(BOND)=2032.927 E(ANGL)=2743.777 | | E(DIHE)=0.000 E(IMPR)=916.618 E(VDW )=220.073 E(CDIH)=477.757 | | E(NOE )=2643.612 E(PLAN)=123.070 | ------------------------------------------------------------------------------- NBONDS: found 10439 intra-atom interactions NBONDS: found 10487 intra-atom interactions NBONDS: found 10545 intra-atom interactions NBONDS: found 10577 intra-atom interactions NBONDS: found 10582 intra-atom interactions NBONDS: found 10577 intra-atom interactions NBONDS: found 10536 intra-atom interactions NBONDS: found 10540 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10606 intra-atom interactions NBONDS: found 10596 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14216.795 E(kin)=6113.081 temperature=3029.289 | | Etotal =8103.713 grad(E)=60.701 E(BOND)=1708.512 E(ANGL)=2378.281 | | E(DIHE)=0.000 E(IMPR)=921.484 E(VDW )=328.959 E(CDIH)=271.129 | | E(NOE )=2357.628 E(PLAN)=137.720 | ------------------------------------------------------------------------------- NBONDS: found 10580 intra-atom interactions NBONDS: found 10611 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10572 intra-atom interactions NBONDS: found 10528 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10519 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10458 intra-atom interactions NBONDS: found 10438 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14215.218 E(kin)=6066.424 temperature=3006.168 | | Etotal =8148.794 grad(E)=60.855 E(BOND)=1792.916 E(ANGL)=2628.931 | | E(DIHE)=0.000 E(IMPR)=999.108 E(VDW )=198.556 E(CDIH)=239.243 | | E(NOE )=2137.115 E(PLAN)=152.924 | ------------------------------------------------------------------------------- NBONDS: found 10418 intra-atom interactions NBONDS: found 10398 intra-atom interactions NBONDS: found 10385 intra-atom interactions NBONDS: found 10392 intra-atom interactions NBONDS: found 10427 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10440 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10379 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14195.985 E(kin)=6056.878 temperature=3001.437 | | Etotal =8139.107 grad(E)=61.519 E(BOND)=1867.657 E(ANGL)=2788.286 | | E(DIHE)=0.000 E(IMPR)=937.258 E(VDW )=235.326 E(CDIH)=215.859 | | E(NOE )=1988.771 E(PLAN)=105.950 | ------------------------------------------------------------------------------- NBONDS: found 10329 intra-atom interactions NBONDS: found 10298 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10241 intra-atom interactions NBONDS: found 10223 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10223 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19182.982 E(kin)=6282.168 temperature=3113.078 | | Etotal =12900.814 grad(E)=112.429 E(BOND)=3469.686 E(ANGL)=4922.261 | | E(DIHE)=0.000 E(IMPR)=1961.286 E(VDW )=180.903 E(CDIH)=224.675 | | E(NOE )=2052.739 E(PLAN)=89.265 | ------------------------------------------------------------------------------- NBONDS: found 10258 intra-atom interactions NBONDS: found 10259 intra-atom interactions NBONDS: found 10192 intra-atom interactions NBONDS: found 10201 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10265 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10293 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16031.357 E(kin)=6293.992 temperature=3118.937 | | Etotal =9737.365 grad(E)=88.040 E(BOND)=1897.274 E(ANGL)=3486.790 | | E(DIHE)=0.000 E(IMPR)=1220.071 E(VDW )=349.735 E(CDIH)=347.627 | | E(NOE )=2358.810 E(PLAN)=77.058 | ------------------------------------------------------------------------------- NBONDS: found 10279 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10215 intra-atom interactions NBONDS: found 10188 intra-atom interactions NBONDS: found 10170 intra-atom interactions NBONDS: found 10179 intra-atom interactions NBONDS: found 10167 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15373.569 E(kin)=5985.355 temperature=2965.995 | | Etotal =9388.214 grad(E)=87.257 E(BOND)=2001.966 E(ANGL)=3354.691 | | E(DIHE)=0.000 E(IMPR)=985.092 E(VDW )=210.227 E(CDIH)=420.969 | | E(NOE )=2371.802 E(PLAN)=43.466 | ------------------------------------------------------------------------------- NBONDS: found 10179 intra-atom interactions NBONDS: found 10236 intra-atom interactions NBONDS: found 10241 intra-atom interactions NBONDS: found 10230 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10339 intra-atom interactions NBONDS: found 10337 intra-atom interactions NBONDS: found 10293 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15068.513 E(kin)=6134.292 temperature=3039.799 | | Etotal =8934.221 grad(E)=86.355 E(BOND)=1967.715 E(ANGL)=2997.987 | | E(DIHE)=0.000 E(IMPR)=1008.918 E(VDW )=232.292 E(CDIH)=426.719 | | E(NOE )=2253.370 E(PLAN)=47.219 | ------------------------------------------------------------------------------- NBONDS: found 10260 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10207 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10260 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15038.571 E(kin)=5990.170 temperature=2968.381 | | Etotal =9048.401 grad(E)=88.187 E(BOND)=2077.011 E(ANGL)=2765.983 | | E(DIHE)=0.000 E(IMPR)=967.431 E(VDW )=308.143 E(CDIH)=347.463 | | E(NOE )=2479.183 E(PLAN)=103.186 | ------------------------------------------------------------------------------- NBONDS: found 10209 intra-atom interactions NBONDS: found 10214 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10228 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10249 intra-atom interactions NBONDS: found 10247 intra-atom interactions NBONDS: found 10273 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15120.063 E(kin)=5997.741 temperature=2972.133 | | Etotal =9122.322 grad(E)=87.152 E(BOND)=1974.818 E(ANGL)=3117.216 | | E(DIHE)=0.000 E(IMPR)=1066.084 E(VDW )=314.817 E(CDIH)=287.239 | | E(NOE )=2328.566 E(PLAN)=33.582 | ------------------------------------------------------------------------------- NBONDS: found 10310 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10317 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10401 intra-atom interactions NBONDS: found 10419 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15192.250 E(kin)=6218.570 temperature=3081.563 | | Etotal =8973.680 grad(E)=85.416 E(BOND)=1861.103 E(ANGL)=3100.563 | | E(DIHE)=0.000 E(IMPR)=1089.397 E(VDW )=239.344 E(CDIH)=278.717 | | E(NOE )=2351.959 E(PLAN)=52.596 | ------------------------------------------------------------------------------- NBONDS: found 10438 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10474 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10393 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10356 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15067.478 E(kin)=5980.556 temperature=2963.616 | | Etotal =9086.922 grad(E)=89.370 E(BOND)=2158.991 E(ANGL)=2933.431 | | E(DIHE)=0.000 E(IMPR)=944.139 E(VDW )=327.615 E(CDIH)=271.879 | | E(NOE )=2384.774 E(PLAN)=66.093 | ------------------------------------------------------------------------------- NBONDS: found 10413 intra-atom interactions NBONDS: found 10487 intra-atom interactions NBONDS: found 10447 intra-atom interactions NBONDS: found 10467 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10468 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16126.075 E(kin)=6032.181 temperature=2989.199 | | Etotal =10093.894 grad(E)=101.254 E(BOND)=1943.743 E(ANGL)=2953.165 | | E(DIHE)=0.000 E(IMPR)=2103.844 E(VDW )=292.322 E(CDIH)=289.697 | | E(NOE )=2472.559 E(PLAN)=38.564 | ------------------------------------------------------------------------------- NBONDS: found 10444 intra-atom interactions NBONDS: found 10450 intra-atom interactions NBONDS: found 10516 intra-atom interactions NBONDS: found 10591 intra-atom interactions NBONDS: found 10597 intra-atom interactions NBONDS: found 10672 intra-atom interactions NBONDS: found 10672 intra-atom interactions NBONDS: found 10737 intra-atom interactions NBONDS: found 10821 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14936.754 E(kin)=6236.311 temperature=3090.354 | | Etotal =8700.443 grad(E)=92.783 E(BOND)=1946.218 E(ANGL)=2944.782 | | E(DIHE)=0.000 E(IMPR)=817.743 E(VDW )=347.055 E(CDIH)=379.492 | | E(NOE )=2213.264 E(PLAN)=51.888 | ------------------------------------------------------------------------------- NBONDS: found 10883 intra-atom interactions NBONDS: found 10981 intra-atom interactions NBONDS: found 11062 intra-atom interactions NBONDS: found 11158 intra-atom interactions NBONDS: found 11218 intra-atom interactions NBONDS: found 11237 intra-atom interactions NBONDS: found 11245 intra-atom interactions NBONDS: found 11230 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14106.017 E(kin)=6238.286 temperature=3091.333 | | Etotal =7867.730 grad(E)=90.194 E(BOND)=1807.993 E(ANGL)=2558.336 | | E(DIHE)=0.000 E(IMPR)=872.984 E(VDW )=363.446 E(CDIH)=336.027 | | E(NOE )=1868.336 E(PLAN)=60.610 | ------------------------------------------------------------------------------- NBONDS: found 11249 intra-atom interactions NBONDS: found 11215 intra-atom interactions NBONDS: found 11184 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11287 intra-atom interactions NBONDS: found 11330 intra-atom interactions NBONDS: found 11429 intra-atom interactions NBONDS: found 11457 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11506 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13808.393 E(kin)=5873.889 temperature=2910.759 | | Etotal =7934.504 grad(E)=91.523 E(BOND)=2010.549 E(ANGL)=2464.080 | | E(DIHE)=0.000 E(IMPR)=857.238 E(VDW )=388.185 E(CDIH)=320.459 | | E(NOE )=1836.110 E(PLAN)=57.883 | ------------------------------------------------------------------------------- NBONDS: found 11537 intra-atom interactions NBONDS: found 11556 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11590 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11681 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11799 intra-atom interactions NBONDS: found 11855 intra-atom interactions NBONDS: found 11873 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13976.400 E(kin)=6219.366 temperature=3081.957 | | Etotal =7757.034 grad(E)=86.109 E(BOND)=1742.537 E(ANGL)=2583.668 | | E(DIHE)=0.000 E(IMPR)=779.039 E(VDW )=406.850 E(CDIH)=326.551 | | E(NOE )=1864.741 E(PLAN)=53.647 | ------------------------------------------------------------------------------- NBONDS: found 11965 intra-atom interactions NBONDS: found 12007 intra-atom interactions NBONDS: found 12058 intra-atom interactions NBONDS: found 12082 intra-atom interactions NBONDS: found 12051 intra-atom interactions NBONDS: found 12013 intra-atom interactions NBONDS: found 11936 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13987.158 E(kin)=6008.423 temperature=2977.426 | | Etotal =7978.734 grad(E)=90.502 E(BOND)=1912.872 E(ANGL)=2562.573 | | E(DIHE)=0.000 E(IMPR)=822.609 E(VDW )=397.270 E(CDIH)=304.572 | | E(NOE )=1910.434 E(PLAN)=68.404 | ------------------------------------------------------------------------------- NBONDS: found 11909 intra-atom interactions NBONDS: found 11921 intra-atom interactions NBONDS: found 11942 intra-atom interactions NBONDS: found 12004 intra-atom interactions NBONDS: found 12032 intra-atom interactions NBONDS: found 12054 intra-atom interactions NBONDS: found 12064 intra-atom interactions NBONDS: found 12060 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13631.577 E(kin)=5887.644 temperature=2917.575 | | Etotal =7743.933 grad(E)=91.883 E(BOND)=1847.383 E(ANGL)=2469.656 | | E(DIHE)=0.000 E(IMPR)=909.137 E(VDW )=403.203 E(CDIH)=324.042 | | E(NOE )=1727.775 E(PLAN)=62.737 | ------------------------------------------------------------------------------- NBONDS: found 12028 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 11966 intra-atom interactions NBONDS: found 11895 intra-atom interactions NBONDS: found 11902 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11870 intra-atom interactions NBONDS: found 11891 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13680.060 E(kin)=6082.626 temperature=3014.196 | | Etotal =7597.434 grad(E)=89.121 E(BOND)=1830.132 E(ANGL)=2418.482 | | E(DIHE)=0.000 E(IMPR)=716.702 E(VDW )=395.948 E(CDIH)=337.432 | | E(NOE )=1835.928 E(PLAN)=62.812 | ------------------------------------------------------------------------------- NBONDS: found 11973 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 12107 intra-atom interactions NBONDS: found 12052 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10734 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18689.659 E(kin)=5893.430 temperature=2920.442 | | Etotal =12796.228 grad(E)=179.596 E(BOND)=3793.579 E(ANGL)=4930.698 | | E(DIHE)=0.000 E(IMPR)=1534.194 E(VDW )=69.922 E(CDIH)=344.272 | | E(NOE )=2051.388 E(PLAN)=72.175 | ------------------------------------------------------------------------------- NBONDS: found 10844 intra-atom interactions NBONDS: found 10863 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10882 intra-atom interactions NBONDS: found 10871 intra-atom interactions NBONDS: found 10874 intra-atom interactions NBONDS: found 10875 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14669.675 E(kin)=6148.482 temperature=3046.831 | | Etotal =8521.193 grad(E)=136.616 E(BOND)=2197.114 E(ANGL)=2891.492 | | E(DIHE)=0.000 E(IMPR)=918.565 E(VDW )=74.215 E(CDIH)=353.327 | | E(NOE )=2021.546 E(PLAN)=64.935 | ------------------------------------------------------------------------------- NBONDS: found 10824 intra-atom interactions NBONDS: found 10782 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10810 intra-atom interactions NBONDS: found 10764 intra-atom interactions NBONDS: found 10764 intra-atom interactions NBONDS: found 10731 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14073.109 E(kin)=5883.436 temperature=2915.489 | | Etotal =8189.673 grad(E)=136.982 E(BOND)=2111.030 E(ANGL)=2779.345 | | E(DIHE)=0.000 E(IMPR)=898.317 E(VDW )=74.902 E(CDIH)=344.602 | | E(NOE )=1921.924 E(PLAN)=59.552 | ------------------------------------------------------------------------------- NBONDS: found 10761 intra-atom interactions NBONDS: found 10748 intra-atom interactions NBONDS: found 10724 intra-atom interactions NBONDS: found 10706 intra-atom interactions NBONDS: found 10734 intra-atom interactions NBONDS: found 10712 intra-atom interactions NBONDS: found 10707 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13866.666 E(kin)=5977.497 temperature=2962.101 | | Etotal =7889.169 grad(E)=128.172 E(BOND)=2068.530 E(ANGL)=2679.758 | | E(DIHE)=0.000 E(IMPR)=777.844 E(VDW )=74.820 E(CDIH)=346.630 | | E(NOE )=1874.034 E(PLAN)=67.553 | ------------------------------------------------------------------------------- NBONDS: found 10729 intra-atom interactions NBONDS: found 10786 intra-atom interactions NBONDS: found 10861 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10873 intra-atom interactions NBONDS: found 10952 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 11001 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13838.775 E(kin)=6376.624 temperature=3159.885 | | Etotal =7462.151 grad(E)=127.517 E(BOND)=1948.597 E(ANGL)=2550.185 | | E(DIHE)=0.000 E(IMPR)=736.520 E(VDW )=81.078 E(CDIH)=312.551 | | E(NOE )=1792.863 E(PLAN)=40.357 | ------------------------------------------------------------------------------- NBONDS: found 11090 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11110 intra-atom interactions NBONDS: found 11154 intra-atom interactions NBONDS: found 11154 intra-atom interactions NBONDS: found 11206 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13903.753 E(kin)=6009.245 temperature=2977.833 | | Etotal =7894.508 grad(E)=130.689 E(BOND)=2032.678 E(ANGL)=2818.283 | | E(DIHE)=0.000 E(IMPR)=786.666 E(VDW )=88.874 E(CDIH)=348.054 | | E(NOE )=1781.444 E(PLAN)=38.510 | ------------------------------------------------------------------------------- NBONDS: found 11285 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11313 intra-atom interactions NBONDS: found 11251 intra-atom interactions NBONDS: found 11212 intra-atom interactions NBONDS: found 11224 intra-atom interactions NBONDS: found 11276 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13898.685 E(kin)=6227.996 temperature=3086.234 | | Etotal =7670.689 grad(E)=126.381 E(BOND)=2002.365 E(ANGL)=2532.160 | | E(DIHE)=0.000 E(IMPR)=813.201 E(VDW )=85.128 E(CDIH)=311.007 | | E(NOE )=1874.440 E(PLAN)=52.387 | ------------------------------------------------------------------------------- NBONDS: found 11289 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11204 intra-atom interactions NBONDS: found 11203 intra-atom interactions NBONDS: found 11199 intra-atom interactions NBONDS: found 11205 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13922.372 E(kin)=5940.689 temperature=2943.861 | | Etotal =7981.684 grad(E)=127.862 E(BOND)=1994.346 E(ANGL)=2750.329 | | E(DIHE)=0.000 E(IMPR)=810.388 E(VDW )=79.385 E(CDIH)=295.070 | | E(NOE )=2002.039 E(PLAN)=50.126 | ------------------------------------------------------------------------------- NBONDS: found 11152 intra-atom interactions NBONDS: found 11123 intra-atom interactions NBONDS: found 11008 intra-atom interactions NBONDS: found 11013 intra-atom interactions NBONDS: found 11045 intra-atom interactions NBONDS: found 11052 intra-atom interactions NBONDS: found 11058 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13952.839 E(kin)=6170.364 temperature=3057.675 | | Etotal =7782.474 grad(E)=131.302 E(BOND)=2051.194 E(ANGL)=2516.594 | | E(DIHE)=0.000 E(IMPR)=774.188 E(VDW )=78.045 E(CDIH)=283.139 | | E(NOE )=2018.129 E(PLAN)=61.186 | ------------------------------------------------------------------------------- NBONDS: found 11086 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11213 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11487 intra-atom interactions NBONDS: found 11607 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13864.385 E(kin)=6056.160 temperature=3001.082 | | Etotal =7808.225 grad(E)=129.550 E(BOND)=2091.898 E(ANGL)=2677.604 | | E(DIHE)=0.000 E(IMPR)=777.915 E(VDW )=89.744 E(CDIH)=319.652 | | E(NOE )=1794.685 E(PLAN)=56.726 | ------------------------------------------------------------------------------- NBONDS: found 11691 intra-atom interactions NBONDS: found 11674 intra-atom interactions NBONDS: found 11664 intra-atom interactions NBONDS: found 11696 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11796 intra-atom interactions NBONDS: found 11841 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13843.288 E(kin)=6308.805 temperature=3126.278 | | Etotal =7534.483 grad(E)=128.768 E(BOND)=1904.150 E(ANGL)=2547.047 | | E(DIHE)=0.000 E(IMPR)=806.349 E(VDW )=99.162 E(CDIH)=263.324 | | E(NOE )=1871.757 E(PLAN)=42.694 | ------------------------------------------------------------------------------- NBONDS: found 11782 intra-atom interactions NBONDS: found 11770 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11678 intra-atom interactions NBONDS: found 11613 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11529 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13928.659 E(kin)=6001.672 temperature=2974.080 | | Etotal =7926.986 grad(E)=129.010 E(BOND)=1988.842 E(ANGL)=2825.552 | | E(DIHE)=0.000 E(IMPR)=786.396 E(VDW )=95.748 E(CDIH)=276.638 | | E(NOE )=1907.471 E(PLAN)=46.339 | ------------------------------------------------------------------------------- NBONDS: found 11398 intra-atom interactions NBONDS: found 11362 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11341 intra-atom interactions NBONDS: found 11292 intra-atom interactions NBONDS: found 11282 intra-atom interactions NBONDS: found 11274 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13785.470 E(kin)=6060.485 temperature=3003.225 | | Etotal =7724.985 grad(E)=128.900 E(BOND)=1940.740 E(ANGL)=2610.462 | | E(DIHE)=0.000 E(IMPR)=756.755 E(VDW )=86.018 E(CDIH)=355.895 | | E(NOE )=1928.794 E(PLAN)=46.322 | ------------------------------------------------------------------------------- NBONDS: found 11232 intra-atom interactions NBONDS: found 11208 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11228 intra-atom interactions NBONDS: found 11217 intra-atom interactions NBONDS: found 11239 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11199 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13904.044 E(kin)=6129.277 temperature=3037.314 | | Etotal =7774.767 grad(E)=127.988 E(BOND)=2028.725 E(ANGL)=2532.869 | | E(DIHE)=0.000 E(IMPR)=798.096 E(VDW )=78.445 E(CDIH)=306.793 | | E(NOE )=1957.926 E(PLAN)=71.913 | ------------------------------------------------------------------------------- NBONDS: found 11109 intra-atom interactions NBONDS: found 11065 intra-atom interactions NBONDS: found 11036 intra-atom interactions NBONDS: found 11032 intra-atom interactions NBONDS: found 11003 intra-atom interactions NBONDS: found 11001 intra-atom interactions NBONDS: found 10943 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13845.123 E(kin)=6108.787 temperature=3027.161 | | Etotal =7736.336 grad(E)=131.517 E(BOND)=1988.233 E(ANGL)=2610.011 | | E(DIHE)=0.000 E(IMPR)=790.449 E(VDW )=78.043 E(CDIH)=269.965 | | E(NOE )=1947.777 E(PLAN)=51.857 | ------------------------------------------------------------------------------- NBONDS: found 10845 intra-atom interactions NBONDS: found 10815 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10800 intra-atom interactions NBONDS: found 10758 intra-atom interactions NBONDS: found 10715 intra-atom interactions NBONDS: found 10703 intra-atom interactions NBONDS: found 10806 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13777.573 E(kin)=6032.035 temperature=2989.127 | | Etotal =7745.538 grad(E)=127.405 E(BOND)=1911.863 E(ANGL)=2724.633 | | E(DIHE)=0.000 E(IMPR)=784.509 E(VDW )=73.079 E(CDIH)=304.978 | | E(NOE )=1885.331 E(PLAN)=61.144 | ------------------------------------------------------------------------------- NBONDS: found 10786 intra-atom interactions NBONDS: found 10746 intra-atom interactions NBONDS: found 10687 intra-atom interactions NBONDS: found 10685 intra-atom interactions NBONDS: found 10653 intra-atom interactions NBONDS: found 10595 intra-atom interactions NBONDS: found 10595 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13895.865 E(kin)=6068.672 temperature=3007.282 | | Etotal =7827.192 grad(E)=130.350 E(BOND)=2084.674 E(ANGL)=2740.648 | | E(DIHE)=0.000 E(IMPR)=711.744 E(VDW )=72.400 E(CDIH)=310.587 | | E(NOE )=1848.246 E(PLAN)=58.894 | ------------------------------------------------------------------------------- NBONDS: found 10595 intra-atom interactions NBONDS: found 10568 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10553 intra-atom interactions NBONDS: found 10605 intra-atom interactions NBONDS: found 10594 intra-atom interactions NBONDS: found 10497 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13874.438 E(kin)=5902.939 temperature=2925.154 | | Etotal =7971.499 grad(E)=128.877 E(BOND)=2230.862 E(ANGL)=2559.879 | | E(DIHE)=0.000 E(IMPR)=771.775 E(VDW )=66.837 E(CDIH)=310.486 | | E(NOE )=1995.300 E(PLAN)=36.361 | ------------------------------------------------------------------------------- NBONDS: found 10535 intra-atom interactions NBONDS: found 10540 intra-atom interactions NBONDS: found 10556 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10395 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10312 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13907.772 E(kin)=6073.665 temperature=3009.756 | | Etotal =7834.107 grad(E)=127.212 E(BOND)=2008.899 E(ANGL)=2752.408 | | E(DIHE)=0.000 E(IMPR)=750.578 E(VDW )=63.424 E(CDIH)=290.618 | | E(NOE )=1904.873 E(PLAN)=63.307 | ------------------------------------------------------------------------------- NBONDS: found 10347 intra-atom interactions NBONDS: found 10344 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10269 intra-atom interactions NBONDS: found 10279 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10309 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=13889.301 E(kin)=6309.699 temperature=3126.721 | | Etotal =7579.602 grad(E)=128.061 E(BOND)=2101.332 E(ANGL)=2532.127 | | E(DIHE)=0.000 E(IMPR)=654.352 E(VDW )=71.635 E(CDIH)=316.517 | | E(NOE )=1862.544 E(PLAN)=41.096 | ------------------------------------------------------------------------------- NBONDS: found 10234 intra-atom interactions NBONDS: found 10288 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10265 intra-atom interactions NBONDS: found 10331 intra-atom interactions NBONDS: found 10329 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13959.516 E(kin)=6048.798 temperature=2997.433 | | Etotal =7910.718 grad(E)=130.226 E(BOND)=2030.749 E(ANGL)=2693.817 | | E(DIHE)=0.000 E(IMPR)=719.227 E(VDW )=74.795 E(CDIH)=352.795 | | E(NOE )=2009.351 E(PLAN)=29.985 | ------------------------------------------------------------------------------- NBONDS: found 10339 intra-atom interactions NBONDS: found 10298 intra-atom interactions NBONDS: found 10199 intra-atom interactions NBONDS: found 10196 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10140 intra-atom interactions NBONDS: found 10069 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=13888.318 E(kin)=6136.156 temperature=3040.723 | | Etotal =7752.162 grad(E)=124.287 E(BOND)=1865.148 E(ANGL)=2877.718 | | E(DIHE)=0.000 E(IMPR)=800.530 E(VDW )=70.450 E(CDIH)=258.260 | | E(NOE )=1847.660 E(PLAN)=32.396 | ------------------------------------------------------------------------------- NBONDS: found 10091 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10053 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13764.285 E(kin)=6124.250 temperature=3034.823 | | Etotal =7640.035 grad(E)=127.547 E(BOND)=1894.848 E(ANGL)=2710.343 | | E(DIHE)=0.000 E(IMPR)=734.368 E(VDW )=66.085 E(CDIH)=251.164 | | E(NOE )=1927.395 E(PLAN)=55.832 | ------------------------------------------------------------------------------- NBONDS: found 10045 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10043 intra-atom interactions NBONDS: found 10013 intra-atom interactions NBONDS: found 10037 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13813.363 E(kin)=5842.515 temperature=2895.212 | | Etotal =7970.847 grad(E)=130.199 E(BOND)=1979.731 E(ANGL)=2963.126 | | E(DIHE)=0.000 E(IMPR)=824.898 E(VDW )=67.520 E(CDIH)=327.733 | | E(NOE )=1763.728 E(PLAN)=44.111 | ------------------------------------------------------------------------------- NBONDS: found 9978 intra-atom interactions NBONDS: found 10046 intra-atom interactions NBONDS: found 10050 intra-atom interactions NBONDS: found 10025 intra-atom interactions NBONDS: found 10067 intra-atom interactions NBONDS: found 10047 intra-atom interactions NBONDS: found 10025 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=13887.998 E(kin)=5938.055 temperature=2942.555 | | Etotal =7949.943 grad(E)=128.903 E(BOND)=2020.996 E(ANGL)=2917.811 | | E(DIHE)=0.000 E(IMPR)=833.456 E(VDW )=63.210 E(CDIH)=249.469 | | E(NOE )=1828.314 E(PLAN)=36.688 | ------------------------------------------------------------------------------- NBONDS: found 9981 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9912 intra-atom interactions NBONDS: found 9868 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9827 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13742.243 E(kin)=6295.052 temperature=3119.463 | | Etotal =7447.190 grad(E)=121.513 E(BOND)=2022.950 E(ANGL)=2489.350 | | E(DIHE)=0.000 E(IMPR)=739.703 E(VDW )=57.608 E(CDIH)=240.754 | | E(NOE )=1820.606 E(PLAN)=76.220 | ------------------------------------------------------------------------------- NBONDS: found 9714 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9678 intra-atom interactions NBONDS: found 9715 intra-atom interactions NBONDS: found 9765 intra-atom interactions NBONDS: found 9756 intra-atom interactions NBONDS: found 9673 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13829.279 E(kin)=6114.575 temperature=3030.029 | | Etotal =7714.703 grad(E)=126.788 E(BOND)=1955.248 E(ANGL)=2648.146 | | E(DIHE)=0.000 E(IMPR)=804.145 E(VDW )=58.239 E(CDIH)=254.122 | | E(NOE )=1913.347 E(PLAN)=81.457 | ------------------------------------------------------------------------------- NBONDS: found 9759 intra-atom interactions NBONDS: found 9807 intra-atom interactions NBONDS: found 9770 intra-atom interactions NBONDS: found 9768 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9712 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=13815.428 E(kin)=6171.036 temperature=3058.007 | | Etotal =7644.393 grad(E)=129.239 E(BOND)=1780.091 E(ANGL)=2786.340 | | E(DIHE)=0.000 E(IMPR)=925.846 E(VDW )=56.886 E(CDIH)=283.590 | | E(NOE )=1767.202 E(PLAN)=44.437 | ------------------------------------------------------------------------------- NBONDS: found 9716 intra-atom interactions NBONDS: found 9751 intra-atom interactions NBONDS: found 9717 intra-atom interactions NBONDS: found 9628 intra-atom interactions NBONDS: found 9628 intra-atom interactions NBONDS: found 9623 intra-atom interactions NBONDS: found 9568 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=13888.474 E(kin)=5799.391 temperature=2873.842 | | Etotal =8089.083 grad(E)=133.327 E(BOND)=2181.555 E(ANGL)=2642.601 | | E(DIHE)=0.000 E(IMPR)=823.765 E(VDW )=52.218 E(CDIH)=316.999 | | E(NOE )=2014.292 E(PLAN)=57.654 | ------------------------------------------------------------------------------- NBONDS: found 9570 intra-atom interactions NBONDS: found 9608 intra-atom interactions NBONDS: found 9623 intra-atom interactions NBONDS: found 9700 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9752 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=13805.026 E(kin)=6129.549 temperature=3037.449 | | Etotal =7675.478 grad(E)=129.555 E(BOND)=2002.619 E(ANGL)=2646.866 | | E(DIHE)=0.000 E(IMPR)=744.019 E(VDW )=52.418 E(CDIH)=290.268 | | E(NOE )=1883.351 E(PLAN)=55.938 | ------------------------------------------------------------------------------- NBONDS: found 9774 intra-atom interactions NBONDS: found 9799 intra-atom interactions NBONDS: found 9824 intra-atom interactions NBONDS: found 9806 intra-atom interactions NBONDS: found 9905 intra-atom interactions NBONDS: found 9911 intra-atom interactions NBONDS: found 9897 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=13899.601 E(kin)=6085.588 temperature=3015.664 | | Etotal =7814.013 grad(E)=128.737 E(BOND)=1923.883 E(ANGL)=2784.708 | | E(DIHE)=0.000 E(IMPR)=813.055 E(VDW )=55.818 E(CDIH)=296.943 | | E(NOE )=1875.196 E(PLAN)=64.411 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9919 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22182.070 E(kin)=6085.588 temperature=3015.664 | | Etotal =16096.482 grad(E)=318.129 E(BOND)=4809.707 E(ANGL)=6961.770 | | E(DIHE)=0.000 E(IMPR)=2032.637 E(VDW )=55.818 E(CDIH)=296.943 | | E(NOE )=1875.196 E(PLAN)=64.411 | ------------------------------------------------------------------------------- NBONDS: found 9923 intra-atom interactions NBONDS: found 9881 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9644 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15645.806 E(kin)=6503.499 temperature=3222.757 | | Etotal =9142.307 grad(E)=225.580 E(BOND)=2373.391 E(ANGL)=3275.587 | | E(DIHE)=0.000 E(IMPR)=1042.296 E(VDW )=51.693 E(CDIH)=278.742 | | E(NOE )=2078.094 E(PLAN)=42.505 | ------------------------------------------------------------------------------- NBONDS: found 9617 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9480 intra-atom interactions NBONDS: found 9464 intra-atom interactions NBONDS: found 9400 intra-atom interactions NBONDS: found 9365 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14704.356 E(kin)=6258.559 temperature=3101.379 | | Etotal =8445.798 grad(E)=212.040 E(BOND)=2069.356 E(ANGL)=2861.459 | | E(DIHE)=0.000 E(IMPR)=938.130 E(VDW )=47.923 E(CDIH)=309.513 | | E(NOE )=2161.893 E(PLAN)=57.524 | ------------------------------------------------------------------------------- NBONDS: found 9369 intra-atom interactions NBONDS: found 9304 intra-atom interactions NBONDS: found 9337 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9311 intra-atom interactions NBONDS: found 9268 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14574.817 E(kin)=6100.846 temperature=3023.225 | | Etotal =8473.971 grad(E)=215.767 E(BOND)=2119.863 E(ANGL)=2854.376 | | E(DIHE)=0.000 E(IMPR)=964.528 E(VDW )=43.777 E(CDIH)=340.453 | | E(NOE )=2114.656 E(PLAN)=36.318 | ------------------------------------------------------------------------------- NBONDS: found 9217 intra-atom interactions NBONDS: found 9184 intra-atom interactions NBONDS: found 9215 intra-atom interactions NBONDS: found 9162 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9196 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14578.927 E(kin)=5820.266 temperature=2884.186 | | Etotal =8758.660 grad(E)=215.587 E(BOND)=2288.968 E(ANGL)=3046.767 | | E(DIHE)=0.000 E(IMPR)=825.643 E(VDW )=42.708 E(CDIH)=315.991 | | E(NOE )=2187.905 E(PLAN)=50.677 | ------------------------------------------------------------------------------- NBONDS: found 9201 intra-atom interactions NBONDS: found 9214 intra-atom interactions NBONDS: found 9190 intra-atom interactions NBONDS: found 9189 intra-atom interactions NBONDS: found 9205 intra-atom interactions NBONDS: found 9247 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14584.980 E(kin)=6171.888 temperature=3058.430 | | Etotal =8413.092 grad(E)=214.368 E(BOND)=2222.579 E(ANGL)=2828.203 | | E(DIHE)=0.000 E(IMPR)=882.636 E(VDW )=42.825 E(CDIH)=348.391 | | E(NOE )=2050.196 E(PLAN)=38.264 | ------------------------------------------------------------------------------- NBONDS: found 9271 intra-atom interactions NBONDS: found 9258 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9232 intra-atom interactions NBONDS: found 9280 intra-atom interactions NBONDS: found 9221 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14579.858 E(kin)=6060.764 temperature=3003.363 | | Etotal =8519.094 grad(E)=212.210 E(BOND)=2243.060 E(ANGL)=2887.672 | | E(DIHE)=0.000 E(IMPR)=800.317 E(VDW )=42.369 E(CDIH)=274.773 | | E(NOE )=2214.326 E(PLAN)=56.577 | ------------------------------------------------------------------------------- NBONDS: found 9169 intra-atom interactions NBONDS: found 9239 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9222 intra-atom interactions NBONDS: found 9210 intra-atom interactions NBONDS: found 9205 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14545.599 E(kin)=5826.510 temperature=2887.281 | | Etotal =8719.088 grad(E)=221.951 E(BOND)=2267.708 E(ANGL)=3121.889 | | E(DIHE)=0.000 E(IMPR)=875.864 E(VDW )=40.127 E(CDIH)=275.121 | | E(NOE )=2078.735 E(PLAN)=59.644 | ------------------------------------------------------------------------------- NBONDS: found 9274 intra-atom interactions NBONDS: found 9243 intra-atom interactions NBONDS: found 9281 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 18:39:32 created by user: COOR>ATOM 1 P GUA 1 11.985 -3.989 8.809 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.459 -6.228 5.905 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3495 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7435 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2770 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1832 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3325 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5138 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4453 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3633 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0366 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2240 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5023 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1185 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9163 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7883 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2953 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4048 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9551 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9030 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8954 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0870 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6756 X-PLOR> X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODBON: bond type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 14687 intra-atom interactions NBONDS: found 14759 intra-atom interactions NBONDS: found 14871 intra-atom interactions NBONDS: found 14959 intra-atom interactions NBONDS: found 15191 intra-atom interactions NBONDS: found 15344 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =114086.745 grad(E)=326.566 E(BOND)=13544.576 E(VDW )=9598.273 | | E(CDIH)=4878.881 E(NOE )=85370.746 E(PLAN)=694.268 | ------------------------------------------------------------------------------- NBONDS: found 15503 intra-atom interactions NBONDS: found 15548 intra-atom interactions NBONDS: found 15559 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64913.360 grad(E)=186.110 E(BOND)=5206.272 E(VDW )=7665.900 | | E(CDIH)=3925.810 E(NOE )=47612.693 E(PLAN)=502.685 | ------------------------------------------------------------------------------- NBONDS: found 15621 intra-atom interactions NBONDS: found 15638 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =46412.761 grad(E)=111.665 E(BOND)=2019.313 E(VDW )=5597.412 | | E(CDIH)=2923.933 E(NOE )=35519.373 E(PLAN)=352.730 | ------------------------------------------------------------------------------- NBONDS: found 15629 intra-atom interactions NBONDS: found 15566 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =37752.043 grad(E)=103.191 E(BOND)=1748.598 E(VDW )=4098.655 | | E(CDIH)=2784.817 E(NOE )=28811.792 E(PLAN)=308.182 | ------------------------------------------------------------------------------- NBONDS: found 15539 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =32201.955 grad(E)=62.499 E(BOND)=987.291 E(VDW )=3392.979 | | E(CDIH)=2790.754 E(NOE )=24729.982 E(PLAN)=300.950 | ------------------------------------------------------------------------------- NBONDS: found 15496 intra-atom interactions NBONDS: found 15408 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =28865.722 grad(E)=73.098 E(BOND)=1197.588 E(VDW )=2931.380 | | E(CDIH)=2721.436 E(NOE )=21708.894 E(PLAN)=306.424 | ------------------------------------------------------------------------------- NBONDS: found 15324 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =24059.774 grad(E)=69.211 E(BOND)=820.945 E(VDW )=2238.176 | | E(CDIH)=2042.385 E(NOE )=18649.842 E(PLAN)=308.425 | ------------------------------------------------------------------------------- NBONDS: found 15254 intra-atom interactions NBONDS: found 15170 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =20856.777 grad(E)=61.841 E(BOND)=735.696 E(VDW )=1755.355 | | E(CDIH)=1739.350 E(NOE )=16323.910 E(PLAN)=302.465 | ------------------------------------------------------------------------------- NBONDS: found 15131 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =18633.882 grad(E)=43.772 E(BOND)=455.640 E(VDW )=1497.335 | | E(CDIH)=1489.367 E(NOE )=14897.445 E(PLAN)=294.096 | ------------------------------------------------------------------------------- NBONDS: found 15020 intra-atom interactions NBONDS: found 15105 intra-atom interactions NBONDS: found 15049 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =16843.938 grad(E)=48.715 E(BOND)=562.592 E(VDW )=1286.495 | | E(CDIH)=1351.329 E(NOE )=13409.292 E(PLAN)=234.231 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16660.028 grad(E)=40.319 E(BOND)=468.157 E(VDW )=1259.152 | | E(CDIH)=1503.444 E(NOE )=13202.767 E(PLAN)=226.507 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16691.308 grad(E)=42.350 E(BOND)=468.278 E(VDW )=1259.080 | | E(CDIH)=1535.365 E(NOE )=13202.104 E(PLAN)=226.481 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16691.311 grad(E)=42.350 E(BOND)=468.278 E(VDW )=1259.080 | | E(CDIH)=1535.365 E(NOE )=13202.107 E(PLAN)=226.481 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16691.311 grad(E)=42.350 E(BOND)=468.278 E(VDW )=1259.080 | | E(CDIH)=1535.365 E(NOE )=13202.107 E(PLAN)=226.481 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end POWELL: number of degrees of freedom= 2031 CODANG: angle type-based parameters retrieved NBONDS: found 15040 intra-atom interactions NBONDS: found 14956 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =109050.977 grad(E)=314.578 E(BOND)=12230.069 E(ANGL)=73289.699 | | E(VDW )=2954.153 E(CDIH)=2791.116 E(NOE )=17268.762 E(PLAN)=517.179 | ------------------------------------------------------------------------------- NBONDS: found 14938 intra-atom interactions NBONDS: found 14968 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =74308.511 grad(E)=165.457 E(BOND)=4382.525 E(ANGL)=40533.564 | | E(VDW )=3580.222 E(CDIH)=3168.118 E(NOE )=22079.234 E(PLAN)=564.848 | ------------------------------------------------------------------------------- NBONDS: found 14878 intra-atom interactions NBONDS: found 14877 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =61376.302 grad(E)=176.276 E(BOND)=3545.412 E(ANGL)=26697.087 | | E(VDW )=3640.941 E(CDIH)=3512.662 E(NOE )=23333.635 E(PLAN)=646.565 | ------------------------------------------------------------------------------- NBONDS: found 14807 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =52183.205 grad(E)=121.000 E(BOND)=2549.379 E(ANGL)=20868.170 | | E(VDW )=2901.737 E(CDIH)=3561.881 E(NOE )=21675.416 E(PLAN)=626.622 | ------------------------------------------------------------------------------- NBONDS: found 14679 intra-atom interactions NBONDS: found 14576 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =46144.487 grad(E)=95.279 E(BOND)=2000.613 E(ANGL)=16357.730 | | E(VDW )=2534.993 E(CDIH)=3600.214 E(NOE )=21005.351 E(PLAN)=645.586 | ------------------------------------------------------------------------------- NBONDS: found 14445 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41938.246 grad(E)=78.367 E(BOND)=1774.548 E(ANGL)=13917.988 | | E(VDW )=2271.020 E(CDIH)=3497.117 E(NOE )=19842.796 E(PLAN)=634.778 | ------------------------------------------------------------------------------- NBONDS: found 14299 intra-atom interactions NBONDS: found 14148 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =39363.064 grad(E)=63.473 E(BOND)=1633.208 E(ANGL)=11851.070 | | E(VDW )=2263.053 E(CDIH)=3535.053 E(NOE )=19477.110 E(PLAN)=603.570 | ------------------------------------------------------------------------------- NBONDS: found 14083 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =36872.110 grad(E)=55.729 E(BOND)=1474.698 E(ANGL)=10428.735 | | E(VDW )=2004.435 E(CDIH)=3524.761 E(NOE )=18871.644 E(PLAN)=567.836 | ------------------------------------------------------------------------------- NBONDS: found 13990 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35141.212 grad(E)=53.881 E(BOND)=1358.639 E(ANGL)=9316.524 | | E(VDW )=1957.211 E(CDIH)=3498.854 E(NOE )=18460.661 E(PLAN)=549.322 | ------------------------------------------------------------------------------- NBONDS: found 13892 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33898.949 grad(E)=37.907 E(BOND)=1230.169 E(ANGL)=8556.615 | | E(VDW )=1972.911 E(CDIH)=3473.138 E(NOE )=18137.450 E(PLAN)=528.666 | ------------------------------------------------------------------------------- NBONDS: found 13867 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =32859.505 grad(E)=32.719 E(BOND)=1167.422 E(ANGL)=8060.260 | | E(VDW )=1939.721 E(CDIH)=3415.587 E(NOE )=17768.349 E(PLAN)=508.166 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =32257.441 grad(E)=29.241 E(BOND)=1133.416 E(ANGL)=7983.941 | | E(VDW )=1849.173 E(CDIH)=3359.022 E(NOE )=17433.014 E(PLAN)=498.876 | ------------------------------------------------------------------------------- NBONDS: found 13806 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =31770.195 grad(E)=33.518 E(BOND)=1146.936 E(ANGL)=7943.728 | | E(VDW )=1729.115 E(CDIH)=3342.983 E(NOE )=17125.003 E(PLAN)=482.430 | ------------------------------------------------------------------------------- NBONDS: found 13713 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =31144.513 grad(E)=31.028 E(BOND)=1183.744 E(ANGL)=7658.623 | | E(VDW )=1702.296 E(CDIH)=3283.264 E(NOE )=16848.398 E(PLAN)=468.189 | ------------------------------------------------------------------------------- NBONDS: found 13619 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =30591.910 grad(E)=28.879 E(BOND)=1170.331 E(ANGL)=7485.568 | | E(VDW )=1654.367 E(CDIH)=3242.758 E(NOE )=16586.150 E(PLAN)=452.735 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =30163.115 grad(E)=26.263 E(BOND)=1148.108 E(ANGL)=7243.072 | | E(VDW )=1653.866 E(CDIH)=3257.963 E(NOE )=16428.537 E(PLAN)=431.568 | ------------------------------------------------------------------------------- NBONDS: found 13559 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =29827.426 grad(E)=24.414 E(BOND)=1126.187 E(ANGL)=7008.767 | | E(VDW )=1664.207 E(CDIH)=3276.807 E(NOE )=16342.114 E(PLAN)=409.344 | ------------------------------------------------------------------------------- NBONDS: found 13475 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =29424.068 grad(E)=23.330 E(BOND)=1122.355 E(ANGL)=6694.891 | | E(VDW )=1678.345 E(CDIH)=3260.392 E(NOE )=16272.935 E(PLAN)=395.150 | ------------------------------------------------------------------------------- NBONDS: found 13392 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =28922.868 grad(E)=25.860 E(BOND)=1139.822 E(ANGL)=6385.354 | | E(VDW )=1678.707 E(CDIH)=3213.131 E(NOE )=16120.380 E(PLAN)=385.473 | ------------------------------------------------------------------------------- NBONDS: found 13291 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =28566.841 grad(E)=26.970 E(BOND)=1093.174 E(ANGL)=6304.639 | | E(VDW )=1689.790 E(CDIH)=3182.044 E(NOE )=15918.934 E(PLAN)=378.259 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =28253.479 grad(E)=20.586 E(BOND)=1070.571 E(ANGL)=6161.094 | | E(VDW )=1738.017 E(CDIH)=3191.979 E(NOE )=15720.274 E(PLAN)=371.543 | ------------------------------------------------------------------------------- NBONDS: found 13256 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =27994.364 grad(E)=22.501 E(BOND)=1079.309 E(ANGL)=6142.625 | | E(VDW )=1671.591 E(CDIH)=3183.064 E(NOE )=15566.366 E(PLAN)=351.409 | ------------------------------------------------------------------------------- NBONDS: found 13151 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =27740.329 grad(E)=18.674 E(BOND)=1043.983 E(ANGL)=6130.735 | | E(VDW )=1591.223 E(CDIH)=3176.320 E(NOE )=15471.354 E(PLAN)=326.714 | ------------------------------------------------------------------------------- NBONDS: found 13077 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27532.335 grad(E)=19.990 E(BOND)=1044.862 E(ANGL)=6088.513 | | E(VDW )=1563.541 E(CDIH)=3190.032 E(NOE )=15333.387 E(PLAN)=312.000 | ------------------------------------------------------------------------------- NBONDS: found 13044 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27360.969 grad(E)=18.031 E(BOND)=1025.381 E(ANGL)=6066.209 | | E(VDW )=1572.251 E(CDIH)=3181.736 E(NOE )=15200.135 E(PLAN)=315.258 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27179.676 grad(E)=17.937 E(BOND)=1033.647 E(ANGL)=6028.231 | | E(VDW )=1578.216 E(CDIH)=3166.251 E(NOE )=15050.406 E(PLAN)=322.925 | ------------------------------------------------------------------------------- NBONDS: found 12988 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27034.908 grad(E)=13.756 E(BOND)=1035.316 E(ANGL)=5967.628 | | E(VDW )=1564.018 E(CDIH)=3171.447 E(NOE )=14970.593 E(PLAN)=325.906 | ------------------------------------------------------------------------------- NBONDS: found 12971 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26843.127 grad(E)=17.042 E(BOND)=1031.600 E(ANGL)=5894.427 | | E(VDW )=1561.632 E(CDIH)=3166.221 E(NOE )=14863.235 E(PLAN)=326.012 | ------------------------------------------------------------------------------- NBONDS: found 12952 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26651.971 grad(E)=19.337 E(BOND)=1043.936 E(ANGL)=5879.886 | | E(VDW )=1548.451 E(CDIH)=3140.667 E(NOE )=14699.127 E(PLAN)=339.905 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26457.171 grad(E)=18.320 E(BOND)=1055.590 E(ANGL)=5855.457 | | E(VDW )=1489.753 E(CDIH)=3085.050 E(NOE )=14615.914 E(PLAN)=355.408 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 172635945. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : -0.04760 -0.10801 -0.09965 ang. mom. [amu A/ps] : 194546.11225 119078.53594 83943.26149 kin. ener. [Kcal/mol] : 1.93063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12892 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38638.133 E(kin)=5898.138 temperature=2922.775 | | Etotal =32739.995 grad(E)=89.427 E(BOND)=105.559 E(ANGL)=585.546 | | E(DIHE)=0.000 E(IMPR)=12502.766 E(VDW )=1489.753 E(CDIH)=3085.050 | | E(NOE )=14615.914 E(PLAN)=355.408 | ------------------------------------------------------------------------------- NBONDS: found 12870 intra-atom interactions NBONDS: found 12865 intra-atom interactions NBONDS: found 12796 intra-atom interactions NBONDS: found 12756 intra-atom interactions NBONDS: found 12673 intra-atom interactions NBONDS: found 12619 intra-atom interactions NBONDS: found 12574 intra-atom interactions NBONDS: found 12584 intra-atom interactions NBONDS: found 12557 intra-atom interactions NBONDS: found 12530 intra-atom interactions NBONDS: found 12517 intra-atom interactions NBONDS: found 12491 intra-atom interactions NBONDS: found 12474 intra-atom interactions NBONDS: found 12519 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33540.939 E(kin)=6804.875 temperature=3372.101 | | Etotal =26736.064 grad(E)=71.070 E(BOND)=3316.569 E(ANGL)=5698.429 | | E(DIHE)=0.000 E(IMPR)=6773.095 E(VDW )=919.923 E(CDIH)=1597.320 | | E(NOE )=8149.298 E(PLAN)=281.430 | ------------------------------------------------------------------------------- NBONDS: found 12468 intra-atom interactions NBONDS: found 12411 intra-atom interactions NBONDS: found 12395 intra-atom interactions NBONDS: found 12370 intra-atom interactions NBONDS: found 12414 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12404 intra-atom interactions NBONDS: found 12418 intra-atom interactions NBONDS: found 12435 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12435 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31272.875 E(kin)=6396.472 temperature=3169.720 | | Etotal =24876.403 grad(E)=70.878 E(BOND)=3150.916 E(ANGL)=5841.300 | | E(DIHE)=0.000 E(IMPR)=5796.584 E(VDW )=953.802 E(CDIH)=1563.156 | | E(NOE )=7253.807 E(PLAN)=316.837 | ------------------------------------------------------------------------------- NBONDS: found 12386 intra-atom interactions NBONDS: found 12347 intra-atom interactions NBONDS: found 12320 intra-atom interactions NBONDS: found 12323 intra-atom interactions NBONDS: found 12307 intra-atom interactions NBONDS: found 12292 intra-atom interactions NBONDS: found 12256 intra-atom interactions NBONDS: found 12272 intra-atom interactions NBONDS: found 12234 intra-atom interactions NBONDS: found 12206 intra-atom interactions NBONDS: found 12242 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30233.547 E(kin)=6382.468 temperature=3162.781 | | Etotal =23851.079 grad(E)=70.198 E(BOND)=2871.150 E(ANGL)=4927.405 | | E(DIHE)=0.000 E(IMPR)=5971.789 E(VDW )=780.824 E(CDIH)=1615.498 | | E(NOE )=7528.877 E(PLAN)=155.536 | ------------------------------------------------------------------------------- NBONDS: found 12283 intra-atom interactions NBONDS: found 12246 intra-atom interactions NBONDS: found 12249 intra-atom interactions NBONDS: found 12268 intra-atom interactions NBONDS: found 12338 intra-atom interactions NBONDS: found 12396 intra-atom interactions NBONDS: found 12424 intra-atom interactions NBONDS: found 12467 intra-atom interactions NBONDS: found 12472 intra-atom interactions NBONDS: found 12503 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29092.341 E(kin)=6281.688 temperature=3112.840 | | Etotal =22810.653 grad(E)=64.581 E(BOND)=2775.036 E(ANGL)=4866.598 | | E(DIHE)=0.000 E(IMPR)=5701.706 E(VDW )=846.053 E(CDIH)=1565.727 | | E(NOE )=6953.769 E(PLAN)=101.763 | ------------------------------------------------------------------------------- NBONDS: found 12569 intra-atom interactions NBONDS: found 12584 intra-atom interactions NBONDS: found 12592 intra-atom interactions NBONDS: found 12600 intra-atom interactions NBONDS: found 12655 intra-atom interactions NBONDS: found 12708 intra-atom interactions NBONDS: found 12697 intra-atom interactions NBONDS: found 12703 intra-atom interactions NBONDS: found 12714 intra-atom interactions NBONDS: found 12697 intra-atom interactions NBONDS: found 12642 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29516.705 E(kin)=6503.306 temperature=3222.661 | | Etotal =23013.399 grad(E)=69.351 E(BOND)=2769.626 E(ANGL)=5061.808 | | E(DIHE)=0.000 E(IMPR)=5679.935 E(VDW )=716.045 E(CDIH)=1590.836 | | E(NOE )=7065.457 E(PLAN)=129.691 | ------------------------------------------------------------------------------- NBONDS: found 12642 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12593 intra-atom interactions NBONDS: found 12518 intra-atom interactions NBONDS: found 12452 intra-atom interactions NBONDS: found 12388 intra-atom interactions NBONDS: found 12285 intra-atom interactions NBONDS: found 12265 intra-atom interactions NBONDS: found 12199 intra-atom interactions NBONDS: found 12165 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28655.186 E(kin)=6109.330 temperature=3027.430 | | Etotal =22545.856 grad(E)=66.676 E(BOND)=2847.390 E(ANGL)=4812.749 | | E(DIHE)=0.000 E(IMPR)=5296.065 E(VDW )=499.649 E(CDIH)=1669.532 | | E(NOE )=7298.466 E(PLAN)=122.005 | ------------------------------------------------------------------------------- NBONDS: found 12062 intra-atom interactions NBONDS: found 12036 intra-atom interactions NBONDS: found 12045 intra-atom interactions NBONDS: found 12073 intra-atom interactions NBONDS: found 12033 intra-atom interactions NBONDS: found 12022 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 12052 intra-atom interactions NBONDS: found 12013 intra-atom interactions NBONDS: found 12007 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28860.471 E(kin)=6093.644 temperature=3019.657 | | Etotal =22766.827 grad(E)=67.666 E(BOND)=2871.307 E(ANGL)=5143.363 | | E(DIHE)=0.000 E(IMPR)=5050.247 E(VDW )=734.682 E(CDIH)=1494.308 | | E(NOE )=7354.335 E(PLAN)=118.584 | ------------------------------------------------------------------------------- NBONDS: found 12022 intra-atom interactions NBONDS: found 12042 intra-atom interactions NBONDS: found 12052 intra-atom interactions NBONDS: found 12078 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12059 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=41626.586 E(kin)=6226.181 temperature=3085.334 | | Etotal =35400.405 grad(E)=124.595 E(BOND)=5432.812 E(ANGL)=10198.446 | | E(DIHE)=0.000 E(IMPR)=10278.940 E(VDW )=672.281 E(CDIH)=1446.810 | | E(NOE )=7173.882 E(PLAN)=197.234 | ------------------------------------------------------------------------------- NBONDS: found 12111 intra-atom interactions NBONDS: found 12116 intra-atom interactions NBONDS: found 12150 intra-atom interactions NBONDS: found 12183 intra-atom interactions NBONDS: found 12253 intra-atom interactions NBONDS: found 12223 intra-atom interactions NBONDS: found 12201 intra-atom interactions NBONDS: found 12212 intra-atom interactions NBONDS: found 12195 intra-atom interactions NBONDS: found 12186 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36808.746 E(kin)=7020.350 temperature=3478.878 | | Etotal =29788.396 grad(E)=94.290 E(BOND)=2914.294 E(ANGL)=7077.814 | | E(DIHE)=0.000 E(IMPR)=8260.026 E(VDW )=1180.604 E(CDIH)=1599.815 | | E(NOE )=8573.907 E(PLAN)=181.937 | ------------------------------------------------------------------------------- NBONDS: found 12189 intra-atom interactions NBONDS: found 12191 intra-atom interactions NBONDS: found 12194 intra-atom interactions NBONDS: found 12172 intra-atom interactions NBONDS: found 12186 intra-atom interactions NBONDS: found 12230 intra-atom interactions NBONDS: found 12231 intra-atom interactions NBONDS: found 12213 intra-atom interactions NBONDS: found 12216 intra-atom interactions NBONDS: found 12243 intra-atom interactions NBONDS: found 12295 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34501.723 E(kin)=6728.719 temperature=3334.363 | | Etotal =27773.004 grad(E)=90.407 E(BOND)=2891.630 E(ANGL)=6408.513 | | E(DIHE)=0.000 E(IMPR)=7529.328 E(VDW )=1141.734 E(CDIH)=1518.284 | | E(NOE )=8173.465 E(PLAN)=110.051 | ------------------------------------------------------------------------------- NBONDS: found 12291 intra-atom interactions NBONDS: found 12295 intra-atom interactions NBONDS: found 12265 intra-atom interactions NBONDS: found 12268 intra-atom interactions NBONDS: found 12304 intra-atom interactions NBONDS: found 12282 intra-atom interactions NBONDS: found 12337 intra-atom interactions NBONDS: found 12325 intra-atom interactions NBONDS: found 12355 intra-atom interactions NBONDS: found 12385 intra-atom interactions NBONDS: found 12424 intra-atom interactions NBONDS: found 12437 intra-atom interactions NBONDS: found 12448 intra-atom interactions NBONDS: found 12453 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33250.938 E(kin)=6006.756 temperature=2976.600 | | Etotal =27244.182 grad(E)=102.839 E(BOND)=2800.964 E(ANGL)=6264.468 | | E(DIHE)=0.000 E(IMPR)=7608.816 E(VDW )=995.104 E(CDIH)=1495.686 | | E(NOE )=7967.694 E(PLAN)=111.449 | ------------------------------------------------------------------------------- NBONDS: found 12478 intra-atom interactions NBONDS: found 12520 intra-atom interactions NBONDS: found 12525 intra-atom interactions NBONDS: found 12551 intra-atom interactions NBONDS: found 12548 intra-atom interactions NBONDS: found 12574 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12511 intra-atom interactions NBONDS: found 12518 intra-atom interactions NBONDS: found 12491 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32707.023 E(kin)=6321.130 temperature=3132.385 | | Etotal =26385.893 grad(E)=90.352 E(BOND)=2884.054 E(ANGL)=6546.933 | | E(DIHE)=0.000 E(IMPR)=6708.468 E(VDW )=985.725 E(CDIH)=1607.162 | | E(NOE )=7496.519 E(PLAN)=157.031 | ------------------------------------------------------------------------------- NBONDS: found 12486 intra-atom interactions NBONDS: found 12515 intra-atom interactions NBONDS: found 12490 intra-atom interactions NBONDS: found 12464 intra-atom interactions NBONDS: found 12457 intra-atom interactions NBONDS: found 12410 intra-atom interactions NBONDS: found 12450 intra-atom interactions NBONDS: found 12436 intra-atom interactions NBONDS: found 12441 intra-atom interactions NBONDS: found 12475 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31809.322 E(kin)=6225.659 temperature=3085.075 | | Etotal =25583.663 grad(E)=88.240 E(BOND)=2846.256 E(ANGL)=6104.051 | | E(DIHE)=0.000 E(IMPR)=6666.314 E(VDW )=844.418 E(CDIH)=1391.678 | | E(NOE )=7596.409 E(PLAN)=134.538 | ------------------------------------------------------------------------------- NBONDS: found 12476 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12514 intra-atom interactions NBONDS: found 12520 intra-atom interactions NBONDS: found 12536 intra-atom interactions NBONDS: found 12548 intra-atom interactions NBONDS: found 12521 intra-atom interactions NBONDS: found 12537 intra-atom interactions NBONDS: found 12542 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31404.265 E(kin)=6080.246 temperature=3013.017 | | Etotal =25324.019 grad(E)=90.325 E(BOND)=2868.043 E(ANGL)=6161.630 | | E(DIHE)=0.000 E(IMPR)=6553.224 E(VDW )=997.746 E(CDIH)=1496.172 | | E(NOE )=7163.242 E(PLAN)=83.960 | ------------------------------------------------------------------------------- NBONDS: found 12503 intra-atom interactions NBONDS: found 12501 intra-atom interactions NBONDS: found 12596 intra-atom interactions NBONDS: found 12620 intra-atom interactions NBONDS: found 12644 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12649 intra-atom interactions NBONDS: found 12705 intra-atom interactions NBONDS: found 12782 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30942.669 E(kin)=6090.743 temperature=3018.219 | | Etotal =24851.926 grad(E)=89.839 E(BOND)=2680.006 E(ANGL)=6226.913 | | E(DIHE)=0.000 E(IMPR)=6942.618 E(VDW )=635.862 E(CDIH)=1343.718 | | E(NOE )=6888.988 E(PLAN)=133.820 | ------------------------------------------------------------------------------- NBONDS: found 12843 intra-atom interactions NBONDS: found 12923 intra-atom interactions NBONDS: found 13032 intra-atom interactions NBONDS: found 13066 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 13119 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37470.757 E(kin)=6064.165 temperature=3005.048 | | Etotal =31406.592 grad(E)=107.990 E(BOND)=2485.249 E(ANGL)=5739.498 | | E(DIHE)=0.000 E(IMPR)=13957.777 E(VDW )=385.640 E(CDIH)=1518.916 | | E(NOE )=7218.131 E(PLAN)=101.381 | ------------------------------------------------------------------------------- NBONDS: found 13179 intra-atom interactions NBONDS: found 13222 intra-atom interactions NBONDS: found 13333 intra-atom interactions NBONDS: found 13373 intra-atom interactions NBONDS: found 13441 intra-atom interactions NBONDS: found 13508 intra-atom interactions NBONDS: found 13600 intra-atom interactions NBONDS: found 13683 intra-atom interactions NBONDS: found 13805 intra-atom interactions NBONDS: found 13909 intra-atom interactions NBONDS: found 14032 intra-atom interactions NBONDS: found 14176 intra-atom interactions NBONDS: found 14271 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31969.972 E(kin)=7349.935 temperature=3642.202 | | Etotal =24620.037 grad(E)=93.585 E(BOND)=2939.945 E(ANGL)=7570.773 | | E(DIHE)=0.000 E(IMPR)=3922.146 E(VDW )=490.011 E(CDIH)=1844.947 | | E(NOE )=7688.022 E(PLAN)=164.192 | ------------------------------------------------------------------------------- NBONDS: found 14344 intra-atom interactions NBONDS: found 14430 intra-atom interactions NBONDS: found 14549 intra-atom interactions NBONDS: found 14649 intra-atom interactions NBONDS: found 14772 intra-atom interactions NBONDS: found 14893 intra-atom interactions NBONDS: found 14955 intra-atom interactions NBONDS: found 15022 intra-atom interactions NBONDS: found 15062 intra-atom interactions NBONDS: found 15128 intra-atom interactions NBONDS: found 15132 intra-atom interactions NBONDS: found 15174 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31869.234 E(kin)=7804.469 temperature=3867.442 | | Etotal =24064.764 grad(E)=107.184 E(BOND)=3082.122 E(ANGL)=7425.310 | | E(DIHE)=0.000 E(IMPR)=3672.772 E(VDW )=538.958 E(CDIH)=1522.171 | | E(NOE )=7653.683 E(PLAN)=169.749 | ------------------------------------------------------------------------------- NBONDS: found 15198 intra-atom interactions NBONDS: found 15260 intra-atom interactions NBONDS: found 15258 intra-atom interactions NBONDS: found 15236 intra-atom interactions NBONDS: found 15313 intra-atom interactions NBONDS: found 15386 intra-atom interactions NBONDS: found 15480 intra-atom interactions NBONDS: found 15500 intra-atom interactions NBONDS: found 15552 intra-atom interactions NBONDS: found 15626 intra-atom interactions NBONDS: found 15652 intra-atom interactions NBONDS: found 15670 intra-atom interactions NBONDS: found 15684 intra-atom interactions NBONDS: found 15709 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29743.191 E(kin)=6832.510 temperature=3385.796 | | Etotal =22910.681 grad(E)=106.944 E(BOND)=3222.658 E(ANGL)=7336.261 | | E(DIHE)=0.000 E(IMPR)=2267.789 E(VDW )=568.586 E(CDIH)=1969.343 | | E(NOE )=7429.692 E(PLAN)=116.352 | ------------------------------------------------------------------------------- NBONDS: found 15688 intra-atom interactions NBONDS: found 15722 intra-atom interactions NBONDS: found 15787 intra-atom interactions NBONDS: found 15839 intra-atom interactions NBONDS: found 15904 intra-atom interactions NBONDS: found 15936 intra-atom interactions NBONDS: found 16020 intra-atom interactions NBONDS: found 16064 intra-atom interactions NBONDS: found 16064 intra-atom interactions NBONDS: found 16142 intra-atom interactions NBONDS: found 16175 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29447.355 E(kin)=6694.469 temperature=3317.390 | | Etotal =22752.886 grad(E)=132.346 E(BOND)=3266.788 E(ANGL)=7222.106 | | E(DIHE)=0.000 E(IMPR)=2506.152 E(VDW )=594.459 E(CDIH)=1907.325 | | E(NOE )=7063.178 E(PLAN)=192.878 | ------------------------------------------------------------------------------- NBONDS: found 16273 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16336 intra-atom interactions NBONDS: found 16393 intra-atom interactions NBONDS: found 16518 intra-atom interactions NBONDS: found 16586 intra-atom interactions NBONDS: found 16608 intra-atom interactions NBONDS: found 16643 intra-atom interactions NBONDS: found 16707 intra-atom interactions NBONDS: found 16778 intra-atom interactions NBONDS: found 16839 intra-atom interactions NBONDS: found 16871 intra-atom interactions NBONDS: found 16939 intra-atom interactions NBONDS: found 16988 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29458.339 E(kin)=6812.398 temperature=3375.829 | | Etotal =22645.941 grad(E)=106.526 E(BOND)=3221.942 E(ANGL)=7536.151 | | E(DIHE)=0.000 E(IMPR)=2304.115 E(VDW )=614.828 E(CDIH)=1771.540 | | E(NOE )=7033.680 E(PLAN)=163.684 | ------------------------------------------------------------------------------- NBONDS: found 17066 intra-atom interactions NBONDS: found 17109 intra-atom interactions NBONDS: found 17083 intra-atom interactions NBONDS: found 17045 intra-atom interactions NBONDS: found 17078 intra-atom interactions NBONDS: found 17091 intra-atom interactions NBONDS: found 17037 intra-atom interactions NBONDS: found 17011 intra-atom interactions NBONDS: found 16957 intra-atom interactions NBONDS: found 16905 intra-atom interactions NBONDS: found 16927 intra-atom interactions NBONDS: found 16889 intra-atom interactions NBONDS: found 16867 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28958.694 E(kin)=6306.903 temperature=3125.335 | | Etotal =22651.792 grad(E)=112.483 E(BOND)=3128.000 E(ANGL)=7145.877 | | E(DIHE)=0.000 E(IMPR)=2269.702 E(VDW )=610.188 E(CDIH)=1923.815 | | E(NOE )=7386.960 E(PLAN)=187.250 | ------------------------------------------------------------------------------- NBONDS: found 16799 intra-atom interactions NBONDS: found 16775 intra-atom interactions NBONDS: found 16763 intra-atom interactions NBONDS: found 16729 intra-atom interactions NBONDS: found 16684 intra-atom interactions NBONDS: found 16609 intra-atom interactions NBONDS: found 16505 intra-atom interactions NBONDS: found 16427 intra-atom interactions NBONDS: found 16491 intra-atom interactions NBONDS: found 16472 intra-atom interactions NBONDS: found 16425 intra-atom interactions NBONDS: found 16401 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29504.913 E(kin)=6976.856 temperature=3457.325 | | Etotal =22528.057 grad(E)=107.621 E(BOND)=3248.135 E(ANGL)=6750.076 | | E(DIHE)=0.000 E(IMPR)=2550.041 E(VDW )=578.939 E(CDIH)=1822.548 | | E(NOE )=7397.891 E(PLAN)=180.427 | ------------------------------------------------------------------------------- NBONDS: found 16380 intra-atom interactions NBONDS: found 16345 intra-atom interactions NBONDS: found 16389 intra-atom interactions NBONDS: found 16400 intra-atom interactions NBONDS: found 16330 intra-atom interactions NBONDS: found 16332 intra-atom interactions NBONDS: found 16312 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 14994 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=41400.182 E(kin)=6526.418 temperature=3234.114 | | Etotal =34873.764 grad(E)=206.722 E(BOND)=6675.024 E(ANGL)=13642.505 | | E(DIHE)=0.000 E(IMPR)=5027.184 E(VDW )=117.256 E(CDIH)=1792.439 | | E(NOE )=7451.033 E(PLAN)=168.324 | ------------------------------------------------------------------------------- NBONDS: found 14983 intra-atom interactions NBONDS: found 14980 intra-atom interactions NBONDS: found 14979 intra-atom interactions NBONDS: found 14999 intra-atom interactions NBONDS: found 15014 intra-atom interactions NBONDS: found 15096 intra-atom interactions NBONDS: found 15141 intra-atom interactions NBONDS: found 15151 intra-atom interactions NBONDS: found 15198 intra-atom interactions NBONDS: found 15181 intra-atom interactions NBONDS: found 15148 intra-atom interactions NBONDS: found 15124 intra-atom interactions NBONDS: found 15132 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36746.611 E(kin)=7032.074 temperature=3484.688 | | Etotal =29714.537 grad(E)=166.777 E(BOND)=3217.057 E(ANGL)=10270.335 | | E(DIHE)=0.000 E(IMPR)=2828.957 E(VDW )=120.591 E(CDIH)=2176.441 | | E(NOE )=10883.090 E(PLAN)=218.066 | ------------------------------------------------------------------------------- NBONDS: found 15122 intra-atom interactions NBONDS: found 15152 intra-atom interactions NBONDS: found 15171 intra-atom interactions NBONDS: found 15104 intra-atom interactions NBONDS: found 15122 intra-atom interactions NBONDS: found 15101 intra-atom interactions NBONDS: found 15106 intra-atom interactions NBONDS: found 15097 intra-atom interactions NBONDS: found 15120 intra-atom interactions NBONDS: found 15132 intra-atom interactions NBONDS: found 15149 intra-atom interactions NBONDS: found 15143 intra-atom interactions NBONDS: found 15140 intra-atom interactions NBONDS: found 15157 intra-atom interactions NBONDS: found 15175 intra-atom interactions NBONDS: found 15223 intra-atom interactions NBONDS: found 15248 intra-atom interactions NBONDS: found 15243 intra-atom interactions NBONDS: found 15286 intra-atom interactions NBONDS: found 15313 intra-atom interactions NBONDS: found 15369 intra-atom interactions NBONDS: found 15401 intra-atom interactions NBONDS: found 15426 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=39347.973 E(kin)=7728.270 temperature=3829.682 | | Etotal =31619.703 grad(E)=188.442 E(BOND)=4015.947 E(ANGL)=10872.132 | | E(DIHE)=0.000 E(IMPR)=3938.887 E(VDW )=122.637 E(CDIH)=2099.994 | | E(NOE )=10284.051 E(PLAN)=286.054 | ------------------------------------------------------------------------------- NBONDS: found 15428 intra-atom interactions NBONDS: found 15423 intra-atom interactions NBONDS: found 15416 intra-atom interactions NBONDS: found 15473 intra-atom interactions NBONDS: found 15492 intra-atom interactions NBONDS: found 15468 intra-atom interactions NBONDS: found 15456 intra-atom interactions NBONDS: found 15446 intra-atom interactions NBONDS: found 15432 intra-atom interactions NBONDS: found 15454 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15458 intra-atom interactions NBONDS: found 15489 intra-atom interactions NBONDS: found 15487 intra-atom interactions NBONDS: found 15559 intra-atom interactions NBONDS: found 15583 intra-atom interactions NBONDS: found 15571 intra-atom interactions NBONDS: found 15635 intra-atom interactions NBONDS: found 15641 intra-atom interactions NBONDS: found 15625 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35596.199 E(kin)=6792.448 temperature=3365.943 | | Etotal =28803.751 grad(E)=158.341 E(BOND)=3193.511 E(ANGL)=9648.535 | | E(DIHE)=0.000 E(IMPR)=3169.139 E(VDW )=130.177 E(CDIH)=2118.909 | | E(NOE )=10287.868 E(PLAN)=255.613 | ------------------------------------------------------------------------------- NBONDS: found 15594 intra-atom interactions NBONDS: found 15617 intra-atom interactions NBONDS: found 15611 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15612 intra-atom interactions NBONDS: found 15624 intra-atom interactions NBONDS: found 15595 intra-atom interactions NBONDS: found 15634 intra-atom interactions NBONDS: found 15621 intra-atom interactions NBONDS: found 15661 intra-atom interactions NBONDS: found 15630 intra-atom interactions NBONDS: found 15595 intra-atom interactions NBONDS: found 15613 intra-atom interactions NBONDS: found 15664 intra-atom interactions NBONDS: found 15699 intra-atom interactions NBONDS: found 15693 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=35478.192 E(kin)=6534.448 temperature=3238.093 | | Etotal =28943.744 grad(E)=170.575 E(BOND)=3870.091 E(ANGL)=9365.274 | | E(DIHE)=0.000 E(IMPR)=2534.122 E(VDW )=128.623 E(CDIH)=2224.097 | | E(NOE )=10652.919 E(PLAN)=168.619 | ------------------------------------------------------------------------------- NBONDS: found 15686 intra-atom interactions NBONDS: found 15706 intra-atom interactions NBONDS: found 15695 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15684 intra-atom interactions NBONDS: found 15673 intra-atom interactions NBONDS: found 15644 intra-atom interactions NBONDS: found 15655 intra-atom interactions NBONDS: found 15661 intra-atom interactions NBONDS: found 15654 intra-atom interactions NBONDS: found 15662 intra-atom interactions NBONDS: found 15693 intra-atom interactions NBONDS: found 15725 intra-atom interactions NBONDS: found 15695 intra-atom interactions NBONDS: found 15651 intra-atom interactions NBONDS: found 15695 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=35430.707 E(kin)=6166.612 temperature=3055.815 | | Etotal =29264.095 grad(E)=165.352 E(BOND)=3753.416 E(ANGL)=9985.547 | | E(DIHE)=0.000 E(IMPR)=2917.813 E(VDW )=131.554 E(CDIH)=2172.068 | | E(NOE )=10127.851 E(PLAN)=175.846 | ------------------------------------------------------------------------------- NBONDS: found 15688 intra-atom interactions NBONDS: found 15709 intra-atom interactions NBONDS: found 15700 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15737 intra-atom interactions NBONDS: found 15723 intra-atom interactions NBONDS: found 15677 intra-atom interactions NBONDS: found 15670 intra-atom interactions NBONDS: found 15687 intra-atom interactions NBONDS: found 15671 intra-atom interactions NBONDS: found 15677 intra-atom interactions NBONDS: found 15721 intra-atom interactions NBONDS: found 15699 intra-atom interactions NBONDS: found 15686 intra-atom interactions NBONDS: found 15700 intra-atom interactions NBONDS: found 15696 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=35046.742 E(kin)=6345.307 temperature=3144.366 | | Etotal =28701.436 grad(E)=161.880 E(BOND)=3552.504 E(ANGL)=10179.778 | | E(DIHE)=0.000 E(IMPR)=2311.954 E(VDW )=129.757 E(CDIH)=2172.937 | | E(NOE )=10173.330 E(PLAN)=181.174 | ------------------------------------------------------------------------------- NBONDS: found 15676 intra-atom interactions NBONDS: found 15694 intra-atom interactions NBONDS: found 15637 intra-atom interactions NBONDS: found 15636 intra-atom interactions NBONDS: found 15695 intra-atom interactions NBONDS: found 15685 intra-atom interactions NBONDS: found 15710 intra-atom interactions NBONDS: found 15752 intra-atom interactions NBONDS: found 15761 intra-atom interactions NBONDS: found 15741 intra-atom interactions NBONDS: found 15725 intra-atom interactions NBONDS: found 15733 intra-atom interactions NBONDS: found 15701 intra-atom interactions NBONDS: found 15661 intra-atom interactions NBONDS: found 15637 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=35155.155 E(kin)=6374.344 temperature=3158.755 | | Etotal =28780.811 grad(E)=159.887 E(BOND)=3614.393 E(ANGL)=9826.978 | | E(DIHE)=0.000 E(IMPR)=2667.257 E(VDW )=129.182 E(CDIH)=2171.631 | | E(NOE )=10176.558 E(PLAN)=194.811 | ------------------------------------------------------------------------------- NBONDS: found 15694 intra-atom interactions NBONDS: found 15690 intra-atom interactions NBONDS: found 15699 intra-atom interactions NBONDS: found 15648 intra-atom interactions NBONDS: found 15686 intra-atom interactions NBONDS: found 15723 intra-atom interactions NBONDS: found 15740 intra-atom interactions NBONDS: found 15749 intra-atom interactions NBONDS: found 15739 intra-atom interactions NBONDS: found 15758 intra-atom interactions NBONDS: found 15776 intra-atom interactions NBONDS: found 15791 intra-atom interactions NBONDS: found 15777 intra-atom interactions NBONDS: found 15775 intra-atom interactions NBONDS: found 15777 intra-atom interactions NBONDS: found 15792 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=35596.064 E(kin)=6356.575 temperature=3149.950 | | Etotal =29239.489 grad(E)=168.107 E(BOND)=3934.633 E(ANGL)=9476.506 | | E(DIHE)=0.000 E(IMPR)=2959.288 E(VDW )=130.095 E(CDIH)=2260.628 | | E(NOE )=10297.940 E(PLAN)=180.399 | ------------------------------------------------------------------------------- NBONDS: found 15805 intra-atom interactions NBONDS: found 15797 intra-atom interactions NBONDS: found 15776 intra-atom interactions NBONDS: found 15774 intra-atom interactions NBONDS: found 15787 intra-atom interactions NBONDS: found 15730 intra-atom interactions NBONDS: found 15705 intra-atom interactions NBONDS: found 15756 intra-atom interactions NBONDS: found 15758 intra-atom interactions NBONDS: found 15739 intra-atom interactions NBONDS: found 15747 intra-atom interactions NBONDS: found 15738 intra-atom interactions NBONDS: found 15722 intra-atom interactions NBONDS: found 15725 intra-atom interactions NBONDS: found 15722 intra-atom interactions NBONDS: found 15718 intra-atom interactions NBONDS: found 15715 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=34510.395 E(kin)=6450.015 temperature=3196.253 | | Etotal =28060.380 grad(E)=143.337 E(BOND)=3536.301 E(ANGL)=9443.707 | | E(DIHE)=0.000 E(IMPR)=2202.159 E(VDW )=131.927 E(CDIH)=2170.567 | | E(NOE )=10370.988 E(PLAN)=204.732 | ------------------------------------------------------------------------------- NBONDS: found 15713 intra-atom interactions NBONDS: found 15718 intra-atom interactions NBONDS: found 15742 intra-atom interactions NBONDS: found 15772 intra-atom interactions NBONDS: found 15792 intra-atom interactions NBONDS: found 15758 intra-atom interactions NBONDS: found 15782 intra-atom interactions NBONDS: found 15860 intra-atom interactions NBONDS: found 15894 intra-atom interactions NBONDS: found 15927 intra-atom interactions NBONDS: found 15912 intra-atom interactions NBONDS: found 15932 intra-atom interactions NBONDS: found 15921 intra-atom interactions NBONDS: found 15921 intra-atom interactions NBONDS: found 15902 intra-atom interactions NBONDS: found 15886 intra-atom interactions NBONDS: found 15898 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=36257.157 E(kin)=6577.293 temperature=3259.325 | | Etotal =29679.864 grad(E)=172.873 E(BOND)=4231.351 E(ANGL)=9778.627 | | E(DIHE)=0.000 E(IMPR)=2389.419 E(VDW )=134.763 E(CDIH)=2259.428 | | E(NOE )=10689.472 E(PLAN)=196.804 | ------------------------------------------------------------------------------- NBONDS: found 15881 intra-atom interactions NBONDS: found 15885 intra-atom interactions NBONDS: found 15935 intra-atom interactions NBONDS: found 15948 intra-atom interactions NBONDS: found 15955 intra-atom interactions NBONDS: found 15983 intra-atom interactions NBONDS: found 15979 intra-atom interactions NBONDS: found 16009 intra-atom interactions NBONDS: found 16060 intra-atom interactions NBONDS: found 16105 intra-atom interactions NBONDS: found 16125 intra-atom interactions NBONDS: found 16099 intra-atom interactions NBONDS: found 16068 intra-atom interactions NBONDS: found 16094 intra-atom interactions NBONDS: found 16099 intra-atom interactions NBONDS: found 16118 intra-atom interactions NBONDS: found 16142 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=34673.640 E(kin)=6584.096 temperature=3262.696 | | Etotal =28089.545 grad(E)=161.266 E(BOND)=3772.694 E(ANGL)=9280.708 | | E(DIHE)=0.000 E(IMPR)=2003.579 E(VDW )=141.697 E(CDIH)=2146.846 | | E(NOE )=10513.237 E(PLAN)=230.785 | ------------------------------------------------------------------------------- NBONDS: found 16127 intra-atom interactions NBONDS: found 16150 intra-atom interactions NBONDS: found 16158 intra-atom interactions NBONDS: found 16152 intra-atom interactions NBONDS: found 16174 intra-atom interactions NBONDS: found 16208 intra-atom interactions NBONDS: found 16210 intra-atom interactions NBONDS: found 16273 intra-atom interactions NBONDS: found 16341 intra-atom interactions NBONDS: found 16388 intra-atom interactions NBONDS: found 16352 intra-atom interactions NBONDS: found 16361 intra-atom interactions NBONDS: found 16435 intra-atom interactions NBONDS: found 16439 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=33632.841 E(kin)=7007.646 temperature=3472.583 | | Etotal =26625.195 grad(E)=161.238 E(BOND)=3326.299 E(ANGL)=8746.675 | | E(DIHE)=0.000 E(IMPR)=1913.857 E(VDW )=150.143 E(CDIH)=1920.167 | | E(NOE )=10322.059 E(PLAN)=245.995 | ------------------------------------------------------------------------------- NBONDS: found 16513 intra-atom interactions NBONDS: found 16544 intra-atom interactions NBONDS: found 16637 intra-atom interactions NBONDS: found 16699 intra-atom interactions NBONDS: found 16753 intra-atom interactions NBONDS: found 16823 intra-atom interactions NBONDS: found 16897 intra-atom interactions NBONDS: found 16882 intra-atom interactions NBONDS: found 16932 intra-atom interactions NBONDS: found 16958 intra-atom interactions NBONDS: found 17025 intra-atom interactions NBONDS: found 17071 intra-atom interactions NBONDS: found 17078 intra-atom interactions NBONDS: found 17087 intra-atom interactions NBONDS: found 17143 intra-atom interactions NBONDS: found 17136 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=32252.578 E(kin)=6478.762 temperature=3210.498 | | Etotal =25773.817 grad(E)=153.434 E(BOND)=3425.235 E(ANGL)=8057.807 | | E(DIHE)=0.000 E(IMPR)=1601.802 E(VDW )=159.615 E(CDIH)=1996.374 | | E(NOE )=10251.755 E(PLAN)=281.229 | ------------------------------------------------------------------------------- NBONDS: found 17105 intra-atom interactions NBONDS: found 17156 intra-atom interactions NBONDS: found 17149 intra-atom interactions NBONDS: found 17216 intra-atom interactions NBONDS: found 17211 intra-atom interactions NBONDS: found 17309 intra-atom interactions NBONDS: found 17363 intra-atom interactions NBONDS: found 17441 intra-atom interactions NBONDS: found 17461 intra-atom interactions NBONDS: found 17463 intra-atom interactions NBONDS: found 17492 intra-atom interactions NBONDS: found 17496 intra-atom interactions NBONDS: found 17540 intra-atom interactions NBONDS: found 17520 intra-atom interactions NBONDS: found 17530 intra-atom interactions NBONDS: found 17496 intra-atom interactions NBONDS: found 17506 intra-atom interactions NBONDS: found 17539 intra-atom interactions NBONDS: found 17532 intra-atom interactions NBONDS: found 17545 intra-atom interactions NBONDS: found 17520 intra-atom interactions NBONDS: found 17543 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=38420.040 E(kin)=8569.942 temperature=4246.766 | | Etotal =29850.098 grad(E)=187.982 E(BOND)=4641.923 E(ANGL)=8632.547 | | E(DIHE)=0.000 E(IMPR)=2794.523 E(VDW )=167.659 E(CDIH)=2230.864 | | E(NOE )=11122.448 E(PLAN)=260.134 | ------------------------------------------------------------------------------- NBONDS: found 17578 intra-atom interactions NBONDS: found 17620 intra-atom interactions NBONDS: found 17637 intra-atom interactions NBONDS: found 17588 intra-atom interactions NBONDS: found 17619 intra-atom interactions NBONDS: found 17615 intra-atom interactions NBONDS: found 17591 intra-atom interactions NBONDS: found 17604 intra-atom interactions NBONDS: found 17541 intra-atom interactions NBONDS: found 17520 intra-atom interactions NBONDS: found 17472 intra-atom interactions NBONDS: found 17459 intra-atom interactions NBONDS: found 17448 intra-atom interactions NBONDS: found 17512 intra-atom interactions NBONDS: found 17555 intra-atom interactions NBONDS: found 17614 intra-atom interactions NBONDS: found 17628 intra-atom interactions NBONDS: found 17682 intra-atom interactions NBONDS: found 17671 intra-atom interactions NBONDS: found 17638 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=33384.025 E(kin)=7217.139 temperature=3576.395 | | Etotal =26166.887 grad(E)=174.409 E(BOND)=3338.931 E(ANGL)=7874.216 | | E(DIHE)=0.000 E(IMPR)=2262.136 E(VDW )=169.446 E(CDIH)=2114.422 | | E(NOE )=10128.736 E(PLAN)=278.999 | ------------------------------------------------------------------------------- NBONDS: found 17605 intra-atom interactions NBONDS: found 17596 intra-atom interactions NBONDS: found 17611 intra-atom interactions NBONDS: found 17638 intra-atom interactions NBONDS: found 17716 intra-atom interactions NBONDS: found 17728 intra-atom interactions NBONDS: found 17752 intra-atom interactions NBONDS: found 17775 intra-atom interactions NBONDS: found 17813 intra-atom interactions NBONDS: found 17806 intra-atom interactions NBONDS: found 17793 intra-atom interactions NBONDS: found 17826 intra-atom interactions NBONDS: found 17841 intra-atom interactions NBONDS: found 17875 intra-atom interactions NBONDS: found 17841 intra-atom interactions NBONDS: found 17844 intra-atom interactions NBONDS: found 17835 intra-atom interactions NBONDS: found 17837 intra-atom interactions NBONDS: found 17809 intra-atom interactions NBONDS: found 17812 intra-atom interactions NBONDS: found 17837 intra-atom interactions NBONDS: found 17897 intra-atom interactions NBONDS: found 17911 intra-atom interactions NBONDS: found 17917 intra-atom interactions NBONDS: found 17917 intra-atom interactions NBONDS: found 17919 intra-atom interactions NBONDS: found 17928 intra-atom interactions NBONDS: found 17918 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=37194.236 E(kin)=8350.269 temperature=4137.909 | | Etotal =28843.967 grad(E)=216.733 E(BOND)=4165.363 E(ANGL)=8562.542 | | E(DIHE)=0.000 E(IMPR)=2872.749 E(VDW )=176.514 E(CDIH)=2083.825 | | E(NOE )=10733.390 E(PLAN)=249.584 | ------------------------------------------------------------------------------- NBONDS: found 17897 intra-atom interactions NBONDS: found 17926 intra-atom interactions NBONDS: found 17907 intra-atom interactions NBONDS: found 17914 intra-atom interactions NBONDS: found 17874 intra-atom interactions NBONDS: found 17848 intra-atom interactions NBONDS: found 17827 intra-atom interactions NBONDS: found 17795 intra-atom interactions NBONDS: found 17791 intra-atom interactions NBONDS: found 17799 intra-atom interactions NBONDS: found 17824 intra-atom interactions NBONDS: found 17826 intra-atom interactions NBONDS: found 17849 intra-atom interactions NBONDS: found 17837 intra-atom interactions NBONDS: found 17861 intra-atom interactions NBONDS: found 17886 intra-atom interactions NBONDS: found 17885 intra-atom interactions NBONDS: found 17900 intra-atom interactions NBONDS: found 17885 intra-atom interactions NBONDS: found 17891 intra-atom interactions NBONDS: found 17892 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=33517.228 E(kin)=7942.723 temperature=3935.953 | | Etotal =25574.506 grad(E)=153.404 E(BOND)=3114.146 E(ANGL)=8026.680 | | E(DIHE)=0.000 E(IMPR)=1771.310 E(VDW )=178.394 E(CDIH)=1988.099 | | E(NOE )=10259.370 E(PLAN)=236.506 | ------------------------------------------------------------------------------- NBONDS: found 17890 intra-atom interactions NBONDS: found 17881 intra-atom interactions NBONDS: found 17901 intra-atom interactions NBONDS: found 17904 intra-atom interactions NBONDS: found 17953 intra-atom interactions NBONDS: found 17937 intra-atom interactions NBONDS: found 17940 intra-atom interactions NBONDS: found 17947 intra-atom interactions NBONDS: found 17952 intra-atom interactions NBONDS: found 17989 intra-atom interactions NBONDS: found 17996 intra-atom interactions NBONDS: found 17943 intra-atom interactions NBONDS: found 17933 intra-atom interactions NBONDS: found 17863 intra-atom interactions NBONDS: found 17866 intra-atom interactions NBONDS: found 17849 intra-atom interactions NBONDS: found 17887 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=32383.404 E(kin)=6849.459 temperature=3394.194 | | Etotal =25533.945 grad(E)=153.900 E(BOND)=3512.505 E(ANGL)=7964.919 | | E(DIHE)=0.000 E(IMPR)=1845.063 E(VDW )=175.881 E(CDIH)=1970.360 | | E(NOE )=9826.445 E(PLAN)=238.771 | ------------------------------------------------------------------------------- NBONDS: found 17880 intra-atom interactions NBONDS: found 17847 intra-atom interactions NBONDS: found 17799 intra-atom interactions NBONDS: found 17784 intra-atom interactions NBONDS: found 17799 intra-atom interactions NBONDS: found 17760 intra-atom interactions NBONDS: found 17762 intra-atom interactions NBONDS: found 17790 intra-atom interactions NBONDS: found 17812 intra-atom interactions NBONDS: found 17781 intra-atom interactions NBONDS: found 17750 intra-atom interactions NBONDS: found 17766 intra-atom interactions NBONDS: found 17817 intra-atom interactions NBONDS: found 17817 intra-atom interactions NBONDS: found 17788 intra-atom interactions NBONDS: found 17803 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=31800.172 E(kin)=6822.802 temperature=3380.985 | | Etotal =24977.370 grad(E)=151.356 E(BOND)=3126.962 E(ANGL)=7566.591 | | E(DIHE)=0.000 E(IMPR)=1762.664 E(VDW )=176.681 E(CDIH)=1952.687 | | E(NOE )=10033.196 E(PLAN)=358.588 | ------------------------------------------------------------------------------- NBONDS: found 17765 intra-atom interactions NBONDS: found 17784 intra-atom interactions NBONDS: found 17767 intra-atom interactions NBONDS: found 17733 intra-atom interactions NBONDS: found 17738 intra-atom interactions NBONDS: found 17773 intra-atom interactions NBONDS: found 17776 intra-atom interactions NBONDS: found 17811 intra-atom interactions NBONDS: found 17782 intra-atom interactions NBONDS: found 17739 intra-atom interactions NBONDS: found 17711 intra-atom interactions NBONDS: found 17697 intra-atom interactions NBONDS: found 17716 intra-atom interactions NBONDS: found 17688 intra-atom interactions NBONDS: found 17710 intra-atom interactions NBONDS: found 17644 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=32494.578 E(kin)=7128.002 temperature=3532.224 | | Etotal =25366.576 grad(E)=143.600 E(BOND)=3447.448 E(ANGL)=7958.755 | | E(DIHE)=0.000 E(IMPR)=1982.643 E(VDW )=175.507 E(CDIH)=2206.646 | | E(NOE )=9267.944 E(PLAN)=327.632 | ------------------------------------------------------------------------------- NBONDS: found 17633 intra-atom interactions NBONDS: found 17604 intra-atom interactions NBONDS: found 17591 intra-atom interactions NBONDS: found 17631 intra-atom interactions NBONDS: found 17645 intra-atom interactions NBONDS: found 17631 intra-atom interactions NBONDS: found 17626 intra-atom interactions NBONDS: found 17709 intra-atom interactions NBONDS: found 17729 intra-atom interactions NBONDS: found 17709 intra-atom interactions NBONDS: found 17769 intra-atom interactions NBONDS: found 17803 intra-atom interactions NBONDS: found 17844 intra-atom interactions NBONDS: found 17861 intra-atom interactions NBONDS: found 17841 intra-atom interactions NBONDS: found 17863 intra-atom interactions NBONDS: found 17869 intra-atom interactions NBONDS: found 17931 intra-atom interactions NBONDS: found 17917 intra-atom interactions NBONDS: found 17934 intra-atom interactions NBONDS: found 17956 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=33960.058 E(kin)=6942.767 temperature=3440.432 | | Etotal =27017.291 grad(E)=175.431 E(BOND)=4493.954 E(ANGL)=7372.957 | | E(DIHE)=0.000 E(IMPR)=2679.759 E(VDW )=180.076 E(CDIH)=2113.465 | | E(NOE )=9836.058 E(PLAN)=341.023 | ------------------------------------------------------------------------------- NBONDS: found 17926 intra-atom interactions NBONDS: found 17929 intra-atom interactions NBONDS: found 17873 intra-atom interactions NBONDS: found 17867 intra-atom interactions NBONDS: found 17875 intra-atom interactions NBONDS: found 17852 intra-atom interactions NBONDS: found 17843 intra-atom interactions NBONDS: found 17855 intra-atom interactions NBONDS: found 17856 intra-atom interactions NBONDS: found 17878 intra-atom interactions NBONDS: found 17884 intra-atom interactions NBONDS: found 17899 intra-atom interactions NBONDS: found 17928 intra-atom interactions NBONDS: found 17876 intra-atom interactions NBONDS: found 17829 intra-atom interactions NBONDS: found 17827 intra-atom interactions NBONDS: found 17850 intra-atom interactions NBONDS: found 17900 intra-atom interactions NBONDS: found 17928 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=32020.421 E(kin)=6435.222 temperature=3188.923 | | Etotal =25585.199 grad(E)=151.747 E(BOND)=4139.648 E(ANGL)=7257.152 | | E(DIHE)=0.000 E(IMPR)=1924.968 E(VDW )=185.293 E(CDIH)=2035.650 | | E(NOE )=9683.375 E(PLAN)=359.112 | ------------------------------------------------------------------------------- NBONDS: found 17940 intra-atom interactions NBONDS: found 17934 intra-atom interactions NBONDS: found 17923 intra-atom interactions NBONDS: found 17914 intra-atom interactions NBONDS: found 17915 intra-atom interactions NBONDS: found 18021 intra-atom interactions NBONDS: found 18071 intra-atom interactions NBONDS: found 18045 intra-atom interactions NBONDS: found 18063 intra-atom interactions NBONDS: found 18058 intra-atom interactions NBONDS: found 18037 intra-atom interactions NBONDS: found 18024 intra-atom interactions NBONDS: found 18021 intra-atom interactions NBONDS: found 18024 intra-atom interactions NBONDS: found 18037 intra-atom interactions NBONDS: found 18062 intra-atom interactions NBONDS: found 18057 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=31471.075 E(kin)=6080.836 temperature=3013.310 | | Etotal =25390.239 grad(E)=147.372 E(BOND)=3053.262 E(ANGL)=8554.656 | | E(DIHE)=0.000 E(IMPR)=1606.879 E(VDW )=188.829 E(CDIH)=1995.335 | | E(NOE )=9676.807 E(PLAN)=314.470 | ------------------------------------------------------------------------------- NBONDS: found 18058 intra-atom interactions NBONDS: found 18063 intra-atom interactions NBONDS: found 18105 intra-atom interactions NBONDS: found 18153 intra-atom interactions NBONDS: found 18278 intra-atom interactions NBONDS: found 18314 intra-atom interactions NBONDS: found 18321 intra-atom interactions NBONDS: found 18307 intra-atom interactions NBONDS: found 18368 intra-atom interactions NBONDS: found 18366 intra-atom interactions NBONDS: found 18365 intra-atom interactions NBONDS: found 18375 intra-atom interactions NBONDS: found 18333 intra-atom interactions NBONDS: found 18303 intra-atom interactions NBONDS: found 18348 intra-atom interactions NBONDS: found 18360 intra-atom interactions NBONDS: found 18301 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=31788.505 E(kin)=6921.232 temperature=3429.761 | | Etotal =24867.273 grad(E)=144.022 E(BOND)=3193.838 E(ANGL)=8032.396 | | E(DIHE)=0.000 E(IMPR)=1451.133 E(VDW )=194.412 E(CDIH)=2092.014 | | E(NOE )=9525.309 E(PLAN)=378.171 | ------------------------------------------------------------------------------- NBONDS: found 18260 intra-atom interactions NBONDS: found 18293 intra-atom interactions NBONDS: found 18298 intra-atom interactions NBONDS: found 18273 intra-atom interactions NBONDS: found 18321 intra-atom interactions NBONDS: found 18304 intra-atom interactions NBONDS: found 18266 intra-atom interactions NBONDS: found 18293 intra-atom interactions NBONDS: found 18300 intra-atom interactions NBONDS: found 18287 intra-atom interactions NBONDS: found 18317 intra-atom interactions NBONDS: found 18327 intra-atom interactions NBONDS: found 18352 intra-atom interactions NBONDS: found 18386 intra-atom interactions NBONDS: found 18436 intra-atom interactions NBONDS: found 18480 intra-atom interactions NBONDS: found 18463 intra-atom interactions NBONDS: found 18462 intra-atom interactions NBONDS: found 18467 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=32550.812 E(kin)=7072.324 temperature=3504.633 | | Etotal =25478.489 grad(E)=153.615 E(BOND)=3827.484 E(ANGL)=7457.250 | | E(DIHE)=0.000 E(IMPR)=1678.571 E(VDW )=201.327 E(CDIH)=2071.709 | | E(NOE )=9905.789 E(PLAN)=336.358 | ------------------------------------------------------------------------------- NBONDS: found 18455 intra-atom interactions NBONDS: found 18411 intra-atom interactions NBONDS: found 18461 intra-atom interactions NBONDS: found 18524 intra-atom interactions NBONDS: found 18512 intra-atom interactions NBONDS: found 18546 intra-atom interactions NBONDS: found 18546 intra-atom interactions NBONDS: found 18525 intra-atom interactions NBONDS: found 18528 intra-atom interactions NBONDS: found 18493 intra-atom interactions NBONDS: found 18495 intra-atom interactions NBONDS: found 18454 intra-atom interactions NBONDS: found 18431 intra-atom interactions NBONDS: found 18466 intra-atom interactions NBONDS: found 18503 intra-atom interactions NBONDS: found 18494 intra-atom interactions NBONDS: found 18504 intra-atom interactions NBONDS: found 18576 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=31165.137 E(kin)=5711.418 temperature=2830.247 | | Etotal =25453.719 grad(E)=183.873 E(BOND)=3204.421 E(ANGL)=8130.274 | | E(DIHE)=0.000 E(IMPR)=1988.557 E(VDW )=204.940 E(CDIH)=2072.476 | | E(NOE )=9500.682 E(PLAN)=352.369 | ------------------------------------------------------------------------------- NBONDS: found 18558 intra-atom interactions NBONDS: found 18576 intra-atom interactions NBONDS: found 18597 intra-atom interactions NBONDS: found 18641 intra-atom interactions NBONDS: found 18669 intra-atom interactions NBONDS: found 18639 intra-atom interactions NBONDS: found 18684 intra-atom interactions NBONDS: found 18645 intra-atom interactions NBONDS: found 18643 intra-atom interactions NBONDS: found 18657 intra-atom interactions NBONDS: found 18643 intra-atom interactions NBONDS: found 18649 intra-atom interactions NBONDS: found 18641 intra-atom interactions NBONDS: found 18627 intra-atom interactions NBONDS: found 18668 intra-atom interactions NBONDS: found 18694 intra-atom interactions NBONDS: found 18720 intra-atom interactions NBONDS: found 18707 intra-atom interactions NBONDS: found 18724 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=31931.179 E(kin)=7003.623 temperature=3470.589 | | Etotal =24927.556 grad(E)=158.367 E(BOND)=3372.753 E(ANGL)=7722.552 | | E(DIHE)=0.000 E(IMPR)=1476.049 E(VDW )=211.646 E(CDIH)=2092.570 | | E(NOE )=9656.935 E(PLAN)=395.051 | ------------------------------------------------------------------------------- NBONDS: found 18763 intra-atom interactions NBONDS: found 18783 intra-atom interactions NBONDS: found 18747 intra-atom interactions NBONDS: found 18782 intra-atom interactions NBONDS: found 18774 intra-atom interactions NBONDS: found 18726 intra-atom interactions NBONDS: found 18727 intra-atom interactions NBONDS: found 18707 intra-atom interactions NBONDS: found 18696 intra-atom interactions NBONDS: found 18683 intra-atom interactions NBONDS: found 18645 intra-atom interactions NBONDS: found 18660 intra-atom interactions NBONDS: found 18603 intra-atom interactions NBONDS: found 18612 intra-atom interactions NBONDS: found 18608 intra-atom interactions NBONDS: found 18596 intra-atom interactions NBONDS: found 18587 intra-atom interactions NBONDS: found 18589 intra-atom interactions NBONDS: found 18598 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=31663.131 E(kin)=6529.714 temperature=3235.747 | | Etotal =25133.417 grad(E)=164.166 E(BOND)=3451.019 E(ANGL)=7393.968 | | E(DIHE)=0.000 E(IMPR)=2034.880 E(VDW )=210.909 E(CDIH)=2038.639 | | E(NOE )=9624.945 E(PLAN)=379.057 | ------------------------------------------------------------------------------- NBONDS: found 18629 intra-atom interactions NBONDS: found 18657 intra-atom interactions NBONDS: found 18663 intra-atom interactions NBONDS: found 18679 intra-atom interactions NBONDS: found 18711 intra-atom interactions NBONDS: found 18694 intra-atom interactions NBONDS: found 18698 intra-atom interactions NBONDS: found 18735 intra-atom interactions NBONDS: found 18731 intra-atom interactions NBONDS: found 18726 intra-atom interactions NBONDS: found 18706 intra-atom interactions NBONDS: found 18682 intra-atom interactions NBONDS: found 18665 intra-atom interactions NBONDS: found 18607 intra-atom interactions NBONDS: found 18620 intra-atom interactions NBONDS: found 18641 intra-atom interactions NBONDS: found 18641 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=32232.221 E(kin)=6778.360 temperature=3358.962 | | Etotal =25453.861 grad(E)=154.374 E(BOND)=3363.336 E(ANGL)=7734.238 | | E(DIHE)=0.000 E(IMPR)=1738.119 E(VDW )=212.422 E(CDIH)=2089.417 | | E(NOE )=9929.280 E(PLAN)=387.048 | ------------------------------------------------------------------------------- NBONDS: found 18627 intra-atom interactions NBONDS: found 18653 intra-atom interactions NBONDS: found 18649 intra-atom interactions NBONDS: found 18680 intra-atom interactions NBONDS: found 18673 intra-atom interactions NBONDS: found 18684 intra-atom interactions NBONDS: found 18706 intra-atom interactions NBONDS: found 18714 intra-atom interactions NBONDS: found 18668 intra-atom interactions NBONDS: found 18651 intra-atom interactions NBONDS: found 18679 intra-atom interactions NBONDS: found 18697 intra-atom interactions NBONDS: found 18687 intra-atom interactions NBONDS: found 18674 intra-atom interactions NBONDS: found 18610 intra-atom interactions NBONDS: found 18608 intra-atom interactions NBONDS: found 18660 intra-atom interactions NBONDS: found 18662 intra-atom interactions NBONDS: found 18686 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=32281.221 E(kin)=7431.424 temperature=3682.583 | | Etotal =24849.796 grad(E)=141.219 E(BOND)=3185.563 E(ANGL)=7663.407 | | E(DIHE)=0.000 E(IMPR)=1930.104 E(VDW )=211.046 E(CDIH)=1966.258 | | E(NOE )=9502.036 E(PLAN)=391.383 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 18673 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=51449.832 E(kin)=7431.424 temperature=3682.583 | | Etotal =44018.408 grad(E)=349.547 E(BOND)=7963.908 E(ANGL)=19158.518 | | E(DIHE)=0.000 E(IMPR)=4825.260 E(VDW )=211.046 E(CDIH)=1966.258 | | E(NOE )=9502.036 E(PLAN)=391.383 | ------------------------------------------------------------------------------- NBONDS: found 18676 intra-atom interactions NBONDS: found 18721 intra-atom interactions NBONDS: found 18701 intra-atom interactions NBONDS: found 18761 intra-atom interactions NBONDS: found 18792 intra-atom interactions NBONDS: found 18807 intra-atom interactions NBONDS: found 18821 intra-atom interactions NBONDS: found 18800 intra-atom interactions NBONDS: found 18758 intra-atom interactions NBONDS: found 18751 intra-atom interactions NBONDS: found 18747 intra-atom interactions NBONDS: found 18780 intra-atom interactions NBONDS: found 18801 intra-atom interactions NBONDS: found 18835 intra-atom interactions NBONDS: found 18866 intra-atom interactions NBONDS: found 18998 intra-atom interactions NBONDS: found 18970 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=44330.415 E(kin)=9718.961 temperature=4816.153 | | Etotal =34611.454 grad(E)=240.551 E(BOND)=4295.341 E(ANGL)=12126.874 | | E(DIHE)=0.000 E(IMPR)=2027.744 E(VDW )=217.930 E(CDIH)=2303.303 | | E(NOE )=13210.220 E(PLAN)=430.042 | ------------------------------------------------------------------------------- NBONDS: found 18954 intra-atom interactions NBONDS: found 18962 intra-atom interactions NBONDS: found 19002 intra-atom interactions NBONDS: found 19073 intra-atom interactions NBONDS: found 19096 intra-atom interactions NBONDS: found 19183 intra-atom interactions NBONDS: found 19233 intra-atom interactions NBONDS: found 19257 intra-atom interactions NBONDS: found 19338 intra-atom interactions NBONDS: found 19385 intra-atom interactions NBONDS: found 19438 intra-atom interactions NBONDS: found 19395 intra-atom interactions NBONDS: found 19386 intra-atom interactions NBONDS: found 19322 intra-atom interactions NBONDS: found 19265 intra-atom interactions NBONDS: found 19250 intra-atom interactions NBONDS: found 19252 intra-atom interactions NBONDS: found 19226 intra-atom interactions NBONDS: found 19286 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=42627.179 E(kin)=8561.558 temperature=4242.611 | | Etotal =34065.621 grad(E)=289.766 E(BOND)=4211.858 E(ANGL)=10907.727 | | E(DIHE)=0.000 E(IMPR)=1804.964 E(VDW )=231.109 E(CDIH)=2250.249 | | E(NOE )=14211.705 E(PLAN)=448.008 | ------------------------------------------------------------------------------- NBONDS: found 19326 intra-atom interactions NBONDS: found 19325 intra-atom interactions NBONDS: found 19390 intra-atom interactions NBONDS: found 19333 intra-atom interactions NBONDS: found 19318 intra-atom interactions NBONDS: found 19331 intra-atom interactions NBONDS: found 19328 intra-atom interactions NBONDS: found 19329 intra-atom interactions NBONDS: found 19342 intra-atom interactions NBONDS: found 19372 intra-atom interactions NBONDS: found 19404 intra-atom interactions NBONDS: found 19368 intra-atom interactions NBONDS: found 19349 intra-atom interactions NBONDS: found 19316 intra-atom interactions NBONDS: found 19331 intra-atom interactions NBONDS: found 19345 intra-atom interactions NBONDS: found 19345 intra-atom interactions NBONDS: found 19351 intra-atom interactions NBONDS: found 19315 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=36895.814 E(kin)=6955.437 temperature=3446.711 | | Etotal =29940.377 grad(E)=233.048 E(BOND)=3163.503 E(ANGL)=9134.898 | | E(DIHE)=0.000 E(IMPR)=1527.879 E(VDW )=240.933 E(CDIH)=2261.378 | | E(NOE )=13264.302 E(PLAN)=347.484 | ------------------------------------------------------------------------------- NBONDS: found 19383 intra-atom interactions NBONDS: found 19419 intra-atom interactions NBONDS: found 19365 intra-atom interactions NBONDS: found 19325 intra-atom interactions NBONDS: found 19270 intra-atom interactions NBONDS: found 19297 intra-atom interactions NBONDS: found 19271 intra-atom interactions NBONDS: found 19240 intra-atom interactions NBONDS: found 19228 intra-atom interactions NBONDS: found 19204 intra-atom interactions NBONDS: found 19204 intra-atom interactions NBONDS: found 19182 intra-atom interactions NBONDS: found 19124 intra-atom interactions NBONDS: found 19116 intra-atom interactions NBONDS: found 19081 intra-atom interactions NBONDS: found 19088 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=34892.557 E(kin)=5809.790 temperature=2878.995 | | Etotal =29082.767 grad(E)=237.471 E(BOND)=3024.717 E(ANGL)=8923.992 | | E(DIHE)=0.000 E(IMPR)=1515.396 E(VDW )=224.395 E(CDIH)=1952.092 | | E(NOE )=13122.793 E(PLAN)=319.382 | ------------------------------------------------------------------------------- NBONDS: found 19098 intra-atom interactions NBONDS: found 19094 intra-atom interactions NBONDS: found 19107 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19066 intra-atom interactions NBONDS: found 19043 intra-atom interactions NBONDS: found 19039 intra-atom interactions NBONDS: found 19049 intra-atom interactions NBONDS: found 19055 intra-atom interactions NBONDS: found 19049 intra-atom interactions NBONDS: found 19026 intra-atom interactions NBONDS: found 19046 intra-atom interactions NBONDS: found 18983 intra-atom interactions NBONDS: found 18888 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=33761.567 E(kin)=6075.507 temperature=3010.669 | | Etotal =27686.060 grad(E)=200.189 E(BOND)=2859.823 E(ANGL)=8457.501 | | E(DIHE)=0.000 E(IMPR)=1525.969 E(VDW )=212.240 E(CDIH)=2013.739 | | E(NOE )=12403.856 E(PLAN)=212.932 | ------------------------------------------------------------------------------- NBONDS: found 18801 intra-atom interactions NBONDS: found 18709 intra-atom interactions NBONDS: found 18664 intra-atom interactions NBONDS: found 18578 intra-atom interactions NBONDS: found 18570 intra-atom interactions NBONDS: found 18592 intra-atom interactions NBONDS: found 18573 intra-atom interactions NBONDS: found 18575 intra-atom interactions NBONDS: found 18692 intra-atom interactions NBONDS: found 18692 intra-atom interactions NBONDS: found 18694 intra-atom interactions NBONDS: found 18601 intra-atom interactions NBONDS: found 18499 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=33385.378 E(kin)=6379.169 temperature=3161.146 | | Etotal =27006.209 grad(E)=188.422 E(BOND)=2257.484 E(ANGL)=8111.108 | | E(DIHE)=0.000 E(IMPR)=1484.082 E(VDW )=217.327 E(CDIH)=1837.985 | | E(NOE )=12833.181 E(PLAN)=265.040 | ------------------------------------------------------------------------------- NBONDS: found 18498 intra-atom interactions NBONDS: found 18439 intra-atom interactions NBONDS: found 18338 intra-atom interactions NBONDS: found 18251 intra-atom interactions NBONDS: found 18179 intra-atom interactions NBONDS: found 18198 intra-atom interactions NBONDS: found 18180 intra-atom interactions NBONDS: found 18193 intra-atom interactions NBONDS: found 18142 intra-atom interactions NBONDS: found 18130 intra-atom interactions NBONDS: found 18155 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33051.217 E(kin)=6249.159 temperature=3096.721 | | Etotal =26802.058 grad(E)=184.369 E(BOND)=2650.425 E(ANGL)=7751.115 | | E(DIHE)=0.000 E(IMPR)=1341.913 E(VDW )=207.634 E(CDIH)=1617.734 | | E(NOE )=12973.070 E(PLAN)=260.167 | ------------------------------------------------------------------------------- NBONDS: found 18134 intra-atom interactions NBONDS: found 18123 intra-atom interactions NBONDS: found 18167 intra-atom interactions NBONDS: found 18249 intra-atom interactions NBONDS: found 18302 intra-atom interactions NBONDS: found 18323 intra-atom interactions NBONDS: found 18325 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 18:39:32 created by user: X-PLOR>ATOM 1 P GUA 1 11.985 -3.989 8.809 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 14.459 -6.228 5.905 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.314 -4.132 7.856 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.484 -2.727 8.476 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.278 -7.335 5.581 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.290 -2.359 9.820 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.627 -3.821 6.241 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.813 -3.263 6.789 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.437 -3.004 7.228 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.331 -2.925 6.584 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.699 -4.013 5.505 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.246 -3.674 6.025 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.342 -2.645 5.430 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 10.551 -5.108 4.088 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 11.457 -3.917 4.606 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 10.879 -4.261 4.908 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.203 -2.525 3.082 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.740 -2.757 1.806 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.315 1.039 3.201 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.615 -1.014 2.870 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.329 -2.409 2.140 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 10.464 -3.911 2.315 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 11.278 -2.643 1.056 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.359 -3.895 1.278 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.229 -4.348 1.010 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.948 -4.453 2.542 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.026 -4.989 1.930 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.452 -4.151 4.570 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 12.111 -2.785 3.590 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.052 -4.004 6.035 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 8.848 -2.344 5.674 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.759 -3.830 5.967 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.668 -3.256 5.224 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.511 -2.163 6.830 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 8.892 -2.761 6.967 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.132 -3.541 6.138 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 9.658 -2.483 7.993 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 12.046 -0.570 7.538 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.826 -3.631 7.457 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 8.982 0.440 7.213 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 8.426 -1.111 7.773 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.592 -0.911 6.776 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.079 -1.007 7.056 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.255 -1.824 6.051 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 10.037 0.208 5.978 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.030 -0.412 5.584 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.303 0.573 5.438 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 10.137 0.062 4.191 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.388 -0.337 4.001 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 8.932 -2.915 3.759 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.213 -0.529 2.581 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.584 -1.836 2.478 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.260 -0.222 1.528 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.885 0.733 2.879 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 7.453 -1.132 2.411 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.961 0.157 1.622 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.280 -0.833 1.253 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.532 -2.670 2.641 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.396 -2.604 0.812 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 8.230 -2.684 4.281 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.286 -2.297 4.313 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.084 -2.742 4.568 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.435 -3.631 4.012 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.584 -0.043 5.345 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.041 -0.642 4.652 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.711 -0.112 5.630 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 9.199 0.211 5.731 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.457 -1.043 4.576 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.645 -0.521 5.036 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 7.877 -0.957 6.415 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.395 0.750 7.296 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.941 2.609 7.459 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.751 2.970 6.534 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.850 2.710 5.839 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 7.196 2.380 6.470 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.554 1.065 5.548 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.728 2.398 4.947 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.443 3.027 5.113 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.690 2.199 5.076 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.926 3.982 3.398 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.041 1.443 3.950 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.395 1.663 3.969 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 6.842 -0.191 3.625 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.857 -0.507 3.316 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.273 0.083 4.023 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.379 1.168 2.774 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.158 2.143 1.598 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.245 -0.838 2.245 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.087 -1.072 2.604 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.629 -2.462 0.594 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.759 -1.733 1.187 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.970 -1.508 1.352 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.126 -1.837 3.773 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.647 -1.564 3.342 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.698 2.657 3.488 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.920 1.640 3.756 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.061 2.865 4.353 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.225 3.072 4.219 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.539 3.934 4.139 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 5.959 2.241 4.719 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.967 3.470 4.144 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.599 5.505 4.845 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.959 6.822 4.607 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.401 5.955 5.462 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.185 4.600 4.305 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.089 5.490 3.412 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.378 3.772 4.217 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.536 5.459 3.437 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.222 5.488 2.337 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.872 5.486 1.953 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.509 4.150 1.919 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 4.678 3.388 2.802 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.885 4.225 0.925 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.081 2.836 2.444 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.329 1.878 1.722 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.789 2.842 1.545 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.071 2.817 -0.541 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.540 2.102 -0.971 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 5.408 -0.767 -0.301 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.126 -1.820 0.522 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.142 -1.060 0.823 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 3.985 -0.867 1.191 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.701 -1.406 -0.063 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.952 1.301 1.303 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.709 1.126 2.556 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.565 2.277 1.993 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.113 2.441 2.285 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.981 5.700 1.461 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.593 3.755 1.510 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.365 4.697 2.239 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.973 5.431 1.156 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.060 5.148 2.650 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.827 3.139 2.737 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.410 5.355 2.630 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 3.545 6.518 3.306 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.979 8.193 0.757 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 5.125 7.212 3.073 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.699 6.186 1.845 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 4.097 6.703 1.461 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 4.121 5.950 1.630 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.677 5.843 2.794 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.934 6.125 0.496 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.283 6.023 1.804 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 1.635 4.035 1.438 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.427 4.940 1.002 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.748 4.597 -0.168 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.387 3.048 1.186 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 3.263 3.666 -1.902 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.107 2.071 0.036 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.464 2.345 -1.213 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 2.147 3.363 -2.638 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.254 3.327 -1.932 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.731 2.289 -3.243 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 1.906 0.833 -0.079 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.236 -0.285 -1.049 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.220 0.999 0.755 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.345 -0.255 -0.381 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 1.992 0.732 2.687 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 3.095 3.853 -0.319 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 3.153 3.378 1.325 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.588 3.019 1.513 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.364 5.398 -0.268 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.047 4.152 0.150 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.688 5.724 0.351 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.101 6.189 -0.781 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.138 5.762 1.420 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.616 4.386 1.970 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.798 6.308 0.339 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.426 6.749 1.576 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.572 8.396 0.855 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.421 8.557 -1.203 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.303 6.209 0.235 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.632 7.628 0.877 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.885 6.059 0.770 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.673 6.714 0.704 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.353 6.141 -1.832 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.061 5.582 -2.208 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 0.231 5.106 -2.828 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.499 3.525 -0.925 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.163 3.630 -1.218 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.656 3.206 0.448 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.585 2.981 1.279 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -1.107 1.921 -1.479 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.799 0.838 -1.418 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.785 2.045 -4.065 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.956 2.016 -2.411 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.623 0.882 -2.435 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.692 0.174 0.599 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.323 -0.862 0.008 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.139 0.675 1.087 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.254 -1.424 0.750 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.167 3.345 -0.646 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.468 2.847 1.830 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.122 4.227 0.933 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.364 3.898 0.246 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -0.689 4.569 -1.412 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.483 4.150 -0.313 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.373 5.108 -2.796 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.838 4.399 -1.645 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -1.321 5.160 0.824 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.912 4.406 0.237 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.115 5.657 0.267 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.850 6.810 -0.360 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.090 7.934 -1.141 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.762 8.003 -2.411 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.235 5.157 -2.952 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -3.482 4.705 -3.767 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.086 5.282 -1.628 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.367 6.286 -2.024 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.122 5.195 -2.442 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.132 5.392 -3.297 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -2.768 3.315 -3.519 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.353 3.451 -3.397 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.475 2.584 -2.309 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.525 2.841 -3.525 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.142 1.953 -2.610 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.870 1.486 -1.071 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -3.245 -0.253 -3.850 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.204 -0.190 -4.205 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.477 0.128 -2.287 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.717 -1.345 -1.934 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -1.514 -0.377 0.753 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -2.143 -1.143 -1.232 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.422 0.169 -1.691 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -1.771 -0.824 1.804 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.536 1.586 -3.009 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.490 2.817 -0.808 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.262 3.606 -2.464 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.680 3.226 0.070 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -4.288 3.307 -2.037 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -4.182 3.740 -3.032 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.780 3.282 -2.636 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -4.010 3.478 -2.392 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -4.090 5.022 -2.792 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.682 4.445 -2.568 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.054 5.087 -1.545 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.513 6.280 -2.379 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.371 5.239 -4.833 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.872 6.559 -3.400 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.420 6.793 -0.587 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.370 7.034 -3.101 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.249 6.621 0.832 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -5.857 6.901 -0.442 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.193 6.216 -1.373 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -5.865 6.544 -0.611 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.125 5.579 -2.789 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.227 4.713 -1.659 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.040 3.429 1.521 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.327 4.886 -3.222 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.714 4.936 -2.971 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.867 4.472 -1.006 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.277 6.614 -1.692 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -5.910 6.785 -1.843 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.283 6.147 -3.456 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.572 6.364 1.155 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.347 6.474 -5.151 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.924 6.866 -3.193 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.556 7.294 -4.064 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.003 6.429 0.838 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.213 3.830 -0.523 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.296 4.934 -1.973 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.059 4.415 0.220 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -6.902 5.571 1.779 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.835 6.533 -0.622 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.945 4.883 -2.079 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.010 6.192 -1.099 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.639 6.676 0.021 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.150 7.301 -0.028 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.496 7.373 1.374 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.985 6.961 -1.758 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.970 5.285 -1.350 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.853 6.545 0.377 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -11.001 5.757 0.128 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.085 6.095 0.118 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.510 5.860 2.972 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.175 5.512 2.768 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -9.846 4.225 3.150 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -9.913 3.500 1.987 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.025 2.979 1.263 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -8.564 4.495 2.925 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.771 3.946 0.346 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.975 4.345 -0.005 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.015 4.888 2.861 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.904 4.841 1.050 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.355 5.549 2.574 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -10.474 4.316 -3.682 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.634 5.860 2.175 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.616 6.835 1.942 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.874 5.681 2.220 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.251 5.333 1.965 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.487 3.889 -0.568 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.117 3.228 3.087 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.659 3.585 0.050 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.315 4.504 -1.809 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.124 4.110 4.590 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.230 3.901 -0.766 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.740 5.127 1.637 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.409 6.201 2.890 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -13.328 5.814 -0.292 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.759 6.008 -1.715 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.842 4.898 -0.250 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -12.972 5.336 4.947 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.939 4.504 0.838 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.774 5.364 -0.755 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -15.467 3.089 0.802 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -15.450 2.168 -0.367 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.948 3.490 0.766 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.497 3.213 1.053 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.927 2.757 -0.917 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.546 2.966 3.155 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.178 3.486 1.865 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.497 3.487 2.819 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -14.729 3.330 3.357 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -16.237 3.189 -2.388 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.325 3.651 -0.683 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.570 3.554 4.696 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -14.562 5.218 5.586 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -17.388 3.355 -2.696 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -14.987 4.282 6.788 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.629 3.215 4.442 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.395 3.370 1.742 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.539 2.671 0.617 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.841 1.685 1.701 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.815 3.484 3.169 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.122 2.322 2.438 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.333 2.815 2.955 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -12.878 2.231 2.117 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.997 1.558 0.731 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.214 2.507 5.575 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -14.159 1.259 6.799 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -14.059 3.981 4.352 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.998 0.787 1.230 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.204 -0.194 4.309 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.019 -0.774 3.477 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.997 0.013 2.802 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -13.648 -0.658 4.496 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.023 -0.141 3.708 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -12.939 0.002 5.380 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.630 -0.087 4.659 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.763 -1.268 2.631 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.768 0.716 0.267 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -13.904 1.115 -0.328 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.340 -0.975 5.396 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -12.791 -0.021 5.994 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.684 -2.084 4.429 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -15.715 0.119 -1.105 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -13.042 -0.176 5.459 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.392 -0.073 -0.371 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.949 1.558 3.362 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -14.865 1.577 -1.733 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.403 0.496 3.923 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.757 1.377 0.452 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.340 0.877 1.289 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.156 1.051 1.736 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.368 -1.533 4.713 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.331 -1.257 0.279 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.191 -1.040 2.232 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.060 -1.874 3.138 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.103 -0.916 1.369 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.166 -0.661 3.419 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.308 -0.650 2.310 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.242 -2.923 1.240 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.540 -3.399 1.066 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.782 -3.177 2.083 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.565 -3.984 1.745 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.561 -5.163 2.455 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.307 -4.608 4.816 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.570 -5.016 3.642 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.807 -5.052 3.367 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.440 -5.647 1.255 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -10.913 -4.421 5.531 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.754 -3.932 4.275 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.786 -4.979 2.923 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.577 -4.282 1.242 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.995 -3.500 2.488 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -12.037 -2.243 0.873 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.442 -4.657 0.487 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.382 -4.700 3.717 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -14.216 -4.282 -0.312 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.048 -5.049 3.800 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.957 -5.395 1.594 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -14.248 -4.651 -1.480 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.678 -3.566 0.026 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.015 -3.918 0.085 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -9.487 -4.025 4.104 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.377 -4.348 1.857 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.200 -5.012 3.798 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.126 -6.739 1.706 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.394 -4.093 4.632 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.297 -5.007 3.147 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.865 -5.489 4.193 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.735 -6.019 3.039 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -10.476 -6.598 1.342 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -6.864 -6.675 5.608 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.011 -6.852 3.619 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.166 -6.979 3.442 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.564 -6.864 3.696 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.965 -6.792 3.895 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.341 -7.651 0.588 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.953 -7.236 2.360 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.821 -7.666 1.530 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -6.934 -7.216 2.692 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -8.021 -5.612 0.615 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.480 -6.349 1.461 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.460 -7.623 0.978 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.276 -7.297 1.716 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.395 -7.341 2.446 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -5.810 -6.502 1.131 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.003 -7.658 -0.311 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.942 -7.605 -1.004 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.301 -8.156 3.130 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.279 -8.448 -1.121 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.711 -9.092 2.339 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.374 -6.673 0.234 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.988 -6.720 0.082 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.337 -6.521 0.973 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.578 -5.630 2.254 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.693 -7.054 1.733 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.426 -5.623 2.523 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.624 -6.853 2.564 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.043 -6.730 0.903 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.019 -5.484 2.883 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.063 -4.836 2.123 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.954 -6.081 2.233 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.069 -7.814 2.350 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.132 -9.065 1.268 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.362 -8.281 0.073 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.252 -6.773 0.861 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.661 -7.730 0.496 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.784 -8.761 -1.228 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.748 -8.793 -0.108 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.738 -7.485 -1.274 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.846 -4.913 1.233 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.539 -7.415 -0.776 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.910 -7.642 -0.582 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.401 -6.145 -0.166 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.934 -7.133 -1.983 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.442 -6.857 -2.154 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.416 -6.593 -1.705 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.254 -6.528 -3.705 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -4.817 -4.636 -4.016 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.566 -6.438 -3.560 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -4.672 -7.256 -3.263 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.754 -6.981 -5.183 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.800 -7.185 -4.750 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -6.373 -7.706 -4.437 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.105 -7.067 -2.649 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.388 -6.138 1.446 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.273 -7.123 0.420 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -5.247 -5.287 -0.440 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.977 -7.250 -0.187 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -3.843 -7.353 0.415 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -5.025 -6.720 -1.652 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.287 -7.366 0.569 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.148 -6.535 -1.760 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -2.962 -5.935 0.776 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.184 -6.985 -1.406 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.027 -7.817 -2.903 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.916 -7.237 -3.866 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -2.840 -8.073 -2.321 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.250 -7.630 -2.770 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -3.876 -5.004 -5.431 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.719 -6.190 -3.117 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.923 -5.153 -4.582 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.372 -5.649 -2.886 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.458 -5.468 -1.677 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.555 -4.487 -4.088 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -1.730 -4.947 -3.883 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.851 -3.897 -3.855 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.378 -4.866 -1.540 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.079 -3.905 -0.661 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.417 -3.897 -0.205 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.701 -4.059 -2.646 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.191 -2.417 -3.184 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.401 -3.094 -0.619 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.723 -4.404 -0.251 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.826 -3.073 0.661 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.057 -2.963 0.304 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.329 -2.132 -0.828 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -1.743 -5.040 0.508 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.877 -4.027 -0.041 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.532 -4.547 -2.916 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.272 -4.259 -2.695 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.785 -4.562 -3.040 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.773 -4.366 -4.447 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.720 -5.809 -2.357 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.360 -5.004 -1.506 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.085 -5.405 -2.307 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.307 -5.930 -6.714 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -2.180 -4.843 -6.796 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.491 -7.078 -5.209 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.556 -4.044 -5.900 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.063 -3.848 -6.172 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.817 -4.657 -4.458 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.417 -4.309 -5.869 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -1.037 -3.282 -4.772 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.307 -3.121 -5.407 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.968 -1.774 -6.231 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.366 -0.995 -5.661 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.708 -0.844 -4.507 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.380 -1.250 -4.361 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.530 -3.613 -2.551 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.664 -3.361 -2.687 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.101 -2.343 -3.235 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.785 -0.204 -3.663 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.348 -1.165 -0.362 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.127 -2.998 -0.379 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 -0.119 -2.308 0.179 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.366 -2.702 -0.968 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.770 -1.471 -0.629 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.309 -3.877 -2.075 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.462 -3.167 -0.534 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.256 -1.271 -5.648 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.502 -2.407 -3.644 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.178 -2.360 -5.423 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.368 -1.507 -5.755 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.310 -2.294 -5.713 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.639 -3.257 -3.128 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 -0.029 -3.031 -5.833 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.058 -2.952 -6.701 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.949 -3.635 -7.773 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.705 -2.159 -7.906 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.872 -2.006 -6.696 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.080 -1.710 -7.411 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.987 -2.312 -6.173 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.668 -2.082 -6.123 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.238 0.369 -6.654 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.493 -1.101 -5.648 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 0.952 -0.102 -5.005 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.276 0.528 -4.878 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 0.867 1.086 -4.154 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.332 -0.019 -4.452 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.009 -1.278 -3.897 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.347 -2.010 -3.477 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.039 -0.216 -3.595 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.776 1.515 -3.524 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.825 -2.983 -1.778 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.366 -2.343 -1.969 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.196 -1.607 0.250 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.607 -1.530 -1.337 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.074 -0.803 -0.459 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.975 -2.961 -2.585 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 0.986 -1.866 -1.842 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.191 -0.106 -5.474 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.583 0.087 -4.067 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.006 0.437 -4.936 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.266 0.332 -5.813 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 1.853 -1.210 -5.755 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.832 -1.171 -4.688 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.372 -1.105 -5.792 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 2.990 0.216 -7.918 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.699 0.322 -7.610 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.613 -1.276 -8.064 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.197 -0.476 -6.747 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.696 2.002 -6.471 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.479 0.965 -5.691 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.257 1.164 -6.238 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 5.140 2.321 -6.354 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.432 1.356 -5.835 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 3.925 0.114 -4.935 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.541 0.829 -4.374 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.231 2.288 -4.544 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.081 0.207 -3.886 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.923 -1.128 -4.117 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.801 -0.051 -3.948 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.374 0.153 -3.154 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.167 -0.311 -3.202 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 5.162 -1.330 -2.920 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.224 -0.260 -1.474 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.152 -1.196 -1.927 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.338 -1.682 -0.099 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.298 -1.999 -3.502 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.513 -0.607 -3.247 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.995 1.424 -5.064 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.692 1.489 -3.419 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.231 1.263 -4.667 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.351 1.910 -4.102 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 4.552 1.774 -5.059 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.314 -0.568 -5.290 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.936 0.593 -6.150 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.137 1.537 -7.045 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.396 1.438 -7.645 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.055 1.223 -7.923 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.362 1.026 -5.671 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.798 2.314 -5.766 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.610 2.309 -4.887 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.243 2.202 -6.064 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.687 4.023 -3.954 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 6.879 2.693 -5.226 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.352 1.480 -4.366 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.046 2.499 -2.808 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.923 3.073 -3.225 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 6.518 1.162 -2.191 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.388 -1.307 -1.599 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.620 0.629 -1.441 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.167 2.009 -0.797 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.184 1.039 0.758 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.752 2.121 -0.279 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 8.548 1.141 0.061 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.486 -2.517 -0.973 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.030 -1.055 0.762 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.318 -1.596 -0.613 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.379 -2.531 0.105 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.772 0.130 -3.385 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.149 -1.180 -2.969 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.399 1.339 -2.580 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.110 -0.032 -2.898 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.116 2.265 -3.716 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.332 -0.734 -2.794 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 7.974 2.703 -3.351 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.126 0.199 -2.491 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.541 2.681 -4.584 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.780 -0.551 -4.130 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.648 0.824 -5.073 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.372 2.731 -5.306 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.040 1.194 -6.463 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.846 0.705 -6.949 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.347 -0.895 -4.282 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 11.297 1.521 -4.032 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.316 1.977 -4.028 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.687 0.279 -4.595 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.408 2.464 -2.607 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 11.111 2.627 -2.462 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.748 0.975 -2.135 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.416 2.789 -1.680 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.099 1.425 -0.767 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.278 0.247 -2.322 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.846 -0.072 -2.371 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.457 1.973 -2.544 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.857 -0.590 -0.633 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.481 -0.832 -0.196 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 10.026 -2.395 -0.703 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.601 -0.190 -1.576 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 9.200 -2.158 -1.024 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.144 -2.570 -0.789 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.784 -2.062 0.782 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.178 -1.332 -1.977 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.767 -0.436 -1.945 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.852 1.443 -1.052 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.710 1.409 -1.292 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.802 2.043 -1.696 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.981 1.162 -0.362 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.829 1.906 -2.370 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.138 2.357 -2.173 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 12.393 2.836 -2.111 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.755 2.150 -2.790 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.125 0.654 -4.171 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.956 2.229 -3.020 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.646 1.051 -1.773 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.358 2.306 -1.056 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.648 2.648 -1.360 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.296 2.340 -1.631 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.834 1.936 -0.661 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.829 2.728 0.635 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.164 -0.166 -1.568 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.325 -1.289 0.241 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.024 -0.181 0.878 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.894 0.254 0.072 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.269 -2.831 -1.746 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.383 -2.253 -1.801 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.810 -1.488 -0.282 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 10.806 -3.997 0.438 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.155 -2.309 0.051 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.183 -3.390 -1.343 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.862 -2.988 -0.919 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.686 -2.016 -1.210 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.049 -3.100 -0.121 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.946 -2.859 -1.913 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.454 -2.032 -1.409 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.027 -2.386 -1.455 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.913 1.071 -0.100 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.142 -0.360 0.649 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.925 2.062 0.930 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.588 2.524 -0.104 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 12.961 -1.749 -1.524 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 12.654 -3.213 -3.010 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 15.044 -0.428 -0.221 1.00 0.00 A X-PLOR>END X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" X-PLOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: X-PLOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA A 1 -7.287 3.001 1.929 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA A 1 -6.925 0.604 1.331 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA A 1 -7.891 0.271 3.670 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA A 1 -7.697 1.209 3.618 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA A 1 -5.580 0.938 1.002 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA A 1 -5.416 2.004 1.161 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA A 1 -5.386 0.702 -0.044 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA A 1 -4.623 0.154 1.868 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA A 1 -4.659 0.583 2.870 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA A 1 -5.001 -1.251 1.821 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA A 1 -3.984 -2.001 1.185 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA A 1 -3.471 -2.568 1.963 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA A 1 -4.616 -2.949 0.274 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA A 1 -5.336 -2.644 -0.856 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA A 1 -5.589 -1.403 -1.325 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA A 1 -6.308 -1.430 -2.435 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA A 1 -6.651 -0.281 -3.037 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA A 1 -6.360 0.602 -2.644 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA A 1 -7.200 -0.300 -3.885 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA A 1 -6.746 -2.584 -3.037 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA A 1 -7.290 -2.491 -3.883 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA A 1 -6.498 -3.873 -2.572 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA A 1 -6.941 -4.847 -3.193 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA A 1 -5.726 -3.859 -1.381 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA A 1 -5.262 -4.906 -0.597 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA A 1 -4.611 -4.319 0.370 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA A 1 -4.118 -4.857 1.166 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA A 1 -3.058 -1.005 0.492 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA A 1 -3.414 -0.752 -0.509 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA A 1 -1.747 -1.535 0.490 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA A 1 -1.427 -1.502 -0.411 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA A 1 -3.167 0.196 1.422 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA A 1 -2.924 1.135 0.925 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA A 1 -2.280 0.098 2.530 1.00 0.00 A X-PLOR>ATOM 37 P GUA A 2 -1.525 1.412 3.063 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA A 2 -1.232 1.203 4.504 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA A 2 -2.304 2.603 2.639 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA A 2 -0.142 1.411 2.272 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA A 2 0.666 0.239 2.213 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA A 2 0.352 -0.464 2.986 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA A 2 1.710 0.503 2.377 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA A 2 0.533 -0.417 0.860 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA A 2 -0.196 -1.223 0.953 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA A 2 0.161 0.594 -0.116 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA A 2 0.862 0.374 -1.326 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA A 2 0.119 0.350 -2.123 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA A 2 1.737 1.518 -1.563 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA A 2 2.040 2.518 -0.669 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA A 2 1.579 2.619 0.596 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA A 2 2.048 3.693 1.210 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA A 2 1.690 3.947 2.477 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA A 2 1.064 3.320 2.961 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA A 2 2.047 4.767 2.948 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA A 2 2.902 4.597 0.627 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA A 2 3.200 5.384 1.186 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA A 2 3.391 4.514 -0.674 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA A 2 4.158 5.385 -1.101 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA A 2 2.895 3.365 -1.345 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA A 2 3.126 2.906 -2.635 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA A 2 2.420 1.812 -2.717 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA A 2 2.378 1.198 -3.605 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA A 2 1.608 -0.953 -1.196 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA A 2 2.569 -0.928 -1.714 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA A 2 0.764 -1.990 -1.658 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA A 2 1.202 -2.402 -2.403 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA A 2 1.810 -1.038 0.312 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA A 2 2.697 -0.502 0.648 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA A 2 1.967 -2.380 0.757 1.00 0.00 A X-PLOR>ATOM 71 P CYT A 3 3.400 -3.096 0.634 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT A 3 3.659 -3.327 -0.810 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT A 3 3.432 -4.243 1.577 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT A 3 4.426 -1.993 1.151 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT A 3 5.790 -2.014 0.742 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT A 3 5.850 -1.919 -0.343 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT A 3 6.251 -2.954 1.042 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT A 3 6.542 -0.872 1.383 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT A 3 7.191 -1.294 2.151 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT A 3 7.258 -0.146 0.348 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT A 3 6.633 1.103 0.118 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT A 3 7.329 1.874 0.452 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT A 3 6.441 1.262 -1.331 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT A 3 6.389 2.505 -1.899 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT A 3 6.490 3.389 -1.269 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT A 3 6.313 0.119 -2.123 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT A 3 6.364 -0.995 -1.580 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT A 3 6.137 0.255 -3.457 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT A 3 6.087 1.473 -4.002 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT A 3 5.912 1.559 -5.323 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT A 3 5.870 2.465 -5.769 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT A 3 5.821 0.719 -5.876 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT A 3 6.215 2.656 -3.218 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT A 3 6.173 3.645 -3.674 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT A 3 5.331 1.120 0.916 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT A 3 4.494 0.731 0.332 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT A 3 5.107 2.436 1.385 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT A 3 5.166 2.411 2.340 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT A 3 5.672 0.177 2.063 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT A 3 4.789 -0.265 2.522 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT A 3 6.373 0.840 3.110 1.00 0.00 A X-PLOR>ATOM 102 P ADE A 4 5.658 1.062 4.533 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE A 4 5.083 2.431 4.531 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE A 4 4.777 -0.104 4.797 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE A 4 6.856 1.030 5.584 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE A 4 8.174 1.426 5.211 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE A 4 8.858 1.262 6.044 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE A 4 8.182 2.483 4.948 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE A 4 8.639 0.621 4.022 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE A 4 7.869 -0.121 3.811 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE A 4 8.883 1.534 2.915 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE A 4 10.240 1.466 2.530 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE A 4 10.284 0.866 1.620 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE A 4 10.695 2.818 2.205 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE A 4 10.796 3.360 0.946 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE A 4 10.502 2.765 -0.224 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE A 4 10.723 3.595 -1.243 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE A 4 10.509 3.189 -2.232 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE A 4 11.172 4.857 -1.224 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE A 4 11.458 5.425 -0.030 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE A 4 11.905 6.683 -0.012 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE A 4 12.125 7.128 0.868 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE A 4 12.022 7.190 -0.878 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE A 4 11.266 4.649 1.127 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE A 4 11.456 4.917 2.475 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE A 4 11.104 3.804 3.070 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE A 4 11.132 3.674 4.142 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE A 4 10.995 0.815 3.685 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE A 4 11.278 1.544 4.447 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE A 4 12.103 0.114 3.159 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE A 4 12.031 0.142 2.205 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE A 4 9.941 -0.146 4.222 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE A 4 10.102 -0.403 5.268 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE A 4 9.927 -1.379 3.513 1.00 0.00 A X-PLOR>ATOM 135 P GUA A 5 11.226 -2.325 3.530 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA A 5 10.756 -3.718 3.738 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA A 5 12.221 -1.741 4.465 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA A 5 11.801 -2.215 2.049 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA A 5 11.301 -3.047 1.005 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA A 5 10.315 -2.697 0.696 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA A 5 11.218 -4.074 1.359 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA A 5 12.235 -3.011 -0.180 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA A 5 11.726 -3.494 -1.016 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA A 5 12.593 -1.626 -0.437 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA A 5 13.978 -1.440 -0.236 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA A 5 14.431 -1.349 -1.223 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA A 5 14.171 -0.172 0.461 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA A 5 14.385 1.053 -0.125 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA A 5 14.458 1.295 -1.452 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA A 5 14.673 2.575 -1.710 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA A 5 14.774 2.993 -2.980 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA A 5 14.686 2.332 -3.738 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA A 5 14.941 3.970 -3.177 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA A 5 14.804 3.541 -0.741 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA A 5 14.966 4.489 -1.049 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA A 5 14.732 3.314 0.630 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA A 5 14.864 4.259 1.418 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA A 5 14.502 1.944 0.921 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA A 5 14.366 1.294 2.140 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA A 5 14.172 0.045 1.818 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA A 5 14.021 -0.737 2.546 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA A 5 14.495 -2.664 0.519 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA A 5 14.405 -2.543 1.599 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA A 5 15.822 -2.925 0.107 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA A 5 16.091 -2.194 -0.446 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA A 5 13.553 -3.752 0.019 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA A 5 13.446 -4.567 0.734 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA A 5 14.015 -4.355 -1.188 1.00 0.00 A X-PLOR>ATOM 169 P GUA A 6 14.246 -3.452 -2.499 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA A 6 12.966 -2.757 -2.788 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA A 6 14.873 -4.300 -3.545 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA A 6 15.310 -2.359 -2.037 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA A 6 16.689 -2.485 -2.371 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA A 6 16.793 -2.696 -3.436 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA A 6 17.134 -3.302 -1.803 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA A 6 17.419 -1.203 -2.044 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA A 6 17.309 -0.539 -2.901 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA A 6 16.864 -0.661 -0.812 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA A 6 17.889 -0.502 0.146 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA A 6 18.177 0.550 0.132 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA A 6 17.339 -0.802 1.465 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA A 6 16.924 0.114 2.403 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA A 6 16.954 1.458 2.269 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA A 6 16.488 2.073 3.344 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA A 6 16.447 3.413 3.382 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA A 6 16.771 3.949 2.589 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA A 6 16.092 3.886 4.201 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA A 6 16.028 1.421 4.463 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA A 6 15.692 1.989 5.227 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA A 6 15.988 0.039 4.623 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA A 6 15.554 -0.447 5.675 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA A 6 16.487 -0.635 3.477 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA A 6 16.624 -1.992 3.219 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA A 6 17.131 -2.042 2.018 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA A 6 17.364 -2.966 1.510 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA A 6 19.032 -1.418 -0.280 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA A 6 18.887 -2.439 0.077 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA A 6 20.250 -0.852 0.163 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA A 6 20.329 -1.042 1.098 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA A 6 18.919 -1.357 -1.800 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA A 6 19.309 -2.254 -2.280 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA A 6 19.656 -0.272 -2.356 1.00 0.00 A X-PLOR>ATOM 203 P GUA A 7 19.300 1.239 -1.935 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA A 7 20.290 2.126 -2.596 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA A 7 17.849 1.465 -2.159 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA A 7 19.573 1.279 -0.366 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA A 7 19.943 2.492 0.283 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA A 7 19.424 3.331 -0.181 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA A 7 21.017 2.645 0.192 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA A 7 19.579 2.430 1.748 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA A 7 18.758 3.128 1.917 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA A 7 19.256 1.058 2.083 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA A 7 19.680 0.775 3.402 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA A 7 18.786 0.511 3.969 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA A 7 20.540 -0.403 3.360 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA A 7 20.195 -1.678 3.741 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA A 7 18.995 -2.064 4.224 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA A 7 18.966 -3.356 4.504 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA A 7 17.846 -3.908 4.995 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA A 7 17.029 -3.335 5.151 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA A 7 17.820 -4.894 5.213 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA A 7 20.032 -4.204 4.322 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA A 7 19.901 -5.175 4.569 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA A 7 21.277 -3.829 3.826 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA A 7 22.171 -4.675 3.701 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA A 7 21.322 -2.442 3.522 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA A 7 22.355 -1.664 3.015 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA A 7 21.844 -0.466 2.936 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA A 7 22.393 0.391 2.574 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA A 7 20.365 2.019 3.971 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA A 7 21.278 1.762 4.512 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA A 7 19.432 2.711 4.779 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA A 7 19.594 2.452 5.686 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA A 7 20.694 2.815 2.711 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA A 7 21.677 2.577 2.307 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA A 7 20.701 4.214 2.969 1.00 0.00 A X-PLOR>ATOM 237 P CYT A 8 21.387 5.218 1.917 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT A 8 21.137 6.600 2.399 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT A 8 20.959 4.831 0.549 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT A 8 22.945 4.921 2.060 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT A 8 23.809 4.990 0.929 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT A 8 24.836 5.146 1.260 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT A 8 23.513 5.821 0.289 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT A 8 23.730 3.708 0.136 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT A 8 23.097 3.013 0.689 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT A 8 23.240 4.008 -1.195 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT A 8 23.826 3.122 -2.130 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT A 8 23.010 2.563 -2.589 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT A 8 24.474 3.917 -3.186 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT A 8 25.261 3.311 -4.127 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT A 8 25.407 2.232 -4.092 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT A 8 24.275 5.302 -3.218 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT A 8 23.557 5.827 -2.355 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT A 8 24.871 6.032 -4.189 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT A 8 25.636 5.431 -5.102 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT A 8 26.202 6.191 -6.043 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT A 8 26.787 5.769 -6.750 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT A 8 26.045 7.189 -6.049 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT A 8 25.855 4.023 -5.094 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT A 8 26.482 3.543 -5.846 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT A 8 24.792 2.205 -1.376 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT A 8 25.719 2.051 -1.932 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT A 8 24.121 0.994 -1.088 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT A 8 24.064 0.502 -1.907 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT A 8 25.056 3.004 -0.103 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT A 8 25.876 3.713 -0.214 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT A 8 25.408 2.161 0.987 1.00 0.00 A X-PLOR>ATOM 268 P URI A 9 25.281 2.709 2.493 1.00 0.00 A X-PLOR>ATOM 269 O1P URI A 9 26.253 3.821 2.648 1.00 0.00 A X-PLOR>ATOM 270 O2P URI A 9 23.846 2.942 2.792 1.00 0.00 A X-PLOR>ATOM 271 O5' URI A 9 25.784 1.488 3.385 1.00 0.00 A X-PLOR>ATOM 272 C5' URI A 9 26.772 0.586 2.896 1.00 0.00 A X-PLOR>ATOM 273 H5' URI A 9 26.330 -0.074 2.149 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI A 9 27.161 -0.015 3.716 1.00 0.00 A X-PLOR>ATOM 275 C4' URI A 9 27.909 1.356 2.269 1.00 0.00 A X-PLOR>ATOM 276 H4' URI A 9 27.628 1.590 1.243 1.00 0.00 A X-PLOR>ATOM 277 O4' URI A 9 28.181 2.530 3.076 1.00 0.00 A X-PLOR>ATOM 278 C1' URI A 9 29.563 2.834 3.023 1.00 0.00 A X-PLOR>ATOM 279 H1' URI A 9 29.649 3.832 2.592 1.00 0.00 A X-PLOR>ATOM 280 N1 URI A 9 30.076 2.894 4.398 1.00 0.00 A X-PLOR>ATOM 281 C6 URI A 9 30.484 4.085 4.952 1.00 0.00 A X-PLOR>ATOM 282 H6 URI A 9 30.418 4.993 4.353 1.00 0.00 A X-PLOR>ATOM 283 C2 URI A 9 30.136 1.714 5.117 1.00 0.00 A X-PLOR>ATOM 284 O2 URI A 9 29.780 0.642 4.660 1.00 0.00 A X-PLOR>ATOM 285 N3 URI A 9 30.627 1.838 6.393 1.00 0.00 A X-PLOR>ATOM 286 H3 URI A 9 30.684 0.989 6.938 1.00 0.00 A X-PLOR>ATOM 287 C4 URI A 9 31.053 2.995 7.010 1.00 0.00 A X-PLOR>ATOM 288 O4 URI A 9 31.471 2.947 8.168 1.00 0.00 A X-PLOR>ATOM 289 C5 URI A 9 30.957 4.169 6.200 1.00 0.00 A X-PLOR>ATOM 290 H5 URI A 9 31.271 5.134 6.599 1.00 0.00 A X-PLOR>ATOM 291 C2' URI A 9 30.247 1.776 2.155 1.00 0.00 A X-PLOR>ATOM 292 H2' URI A 9 31.208 1.472 2.575 1.00 0.00 A X-PLOR>ATOM 293 O2' URI A 9 30.363 2.288 0.842 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI A 9 30.271 3.239 0.900 1.00 0.00 A X-PLOR>ATOM 295 C3' URI A 9 29.245 0.629 2.220 1.00 0.00 A X-PLOR>ATOM 296 H3' URI A 9 29.389 0.006 3.103 1.00 0.00 A X-PLOR>ATOM 297 O3' URI A 9 29.361 -0.251 1.102 1.00 0.00 A X-PLOR>ATOM 298 P CYT A 10 28.590 0.078 -0.271 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT A 10 29.047 1.410 -0.742 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT A 10 27.140 -0.168 -0.063 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT A 10 29.139 -1.017 -1.289 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT A 10 29.964 -2.086 -0.836 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT A 10 29.572 -2.481 0.102 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT A 10 30.979 -1.726 -0.671 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT A 10 29.996 -3.191 -1.865 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT A 10 29.765 -4.126 -1.354 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT A 10 29.062 -2.862 -2.930 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT A 10 29.637 -3.170 -4.186 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT A 10 28.907 -3.767 -4.733 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT A 10 29.838 -1.914 -4.924 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT A 10 29.518 -1.823 -6.250 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT A 10 29.110 -2.692 -6.766 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT A 10 30.363 -0.810 -4.246 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT A 10 30.644 -0.923 -3.044 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT A 10 30.550 0.349 -4.918 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT A 10 30.234 0.429 -6.213 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT A 10 30.434 1.592 -6.836 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT A 10 30.205 1.685 -7.815 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT A 10 30.813 2.380 -6.330 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT A 10 29.698 -0.681 -6.928 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT A 10 29.444 -0.605 -7.985 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT A 10 30.927 -3.945 -3.922 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT A 10 31.689 -3.729 -4.673 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT A 10 30.616 -5.322 -3.837 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT A 10 31.017 -5.754 -4.591 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT A 10 31.335 -3.388 -2.564 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT A 10 31.892 -2.455 -2.642 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT A 10 32.172 -4.288 -1.847 1.00 0.00 A X-PLOR>ATOM 329 P ADE A 11 33.709 -4.465 -2.284 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE A 11 33.741 -4.598 -3.762 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE A 11 34.315 -5.525 -1.438 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE A 11 34.381 -3.073 -1.898 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE A 11 34.878 -2.196 -2.904 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE A 11 34.056 -1.858 -3.537 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE A 11 35.609 -2.717 -3.521 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE A 11 35.539 -0.997 -2.267 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE A 11 35.289 -0.122 -2.868 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE A 11 35.095 -0.902 -0.886 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE A 11 36.154 -1.258 -0.016 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE A 11 36.440 -0.356 0.525 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE A 11 35.643 -2.223 0.956 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE A 11 35.341 -1.970 2.272 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE A 11 35.452 -0.798 2.923 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE A 11 35.068 -0.926 4.193 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE A 11 35.128 -0.019 4.793 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE A 11 34.621 -2.014 4.835 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE A 11 34.522 -3.176 4.151 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE A 11 34.076 -4.259 4.793 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE A 11 33.994 -5.138 4.304 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE A 11 33.822 -4.198 5.769 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE A 11 34.898 -3.172 2.796 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE A 11 34.919 -4.166 1.827 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE A 11 35.368 -3.554 0.758 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE A 11 35.507 -4.050 -0.191 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE A 11 37.295 -1.799 -0.876 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE A 11 37.216 -2.879 -1.019 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE A 11 38.523 -1.413 -0.288 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE A 11 38.830 -2.149 0.242 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE A 11 37.058 -1.063 -2.188 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE A 11 37.482 -1.586 -3.044 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE A 11 37.641 0.236 -2.192 1.00 0.00 A X-PLOR>ATOM 362 P URI A 12 37.101 1.357 -1.175 1.00 0.00 A X-PLOR>ATOM 363 O1P URI A 12 37.786 2.630 -1.515 1.00 0.00 A X-PLOR>ATOM 364 O2P URI A 12 35.617 1.303 -1.163 1.00 0.00 A X-PLOR>ATOM 365 O5' URI A 12 37.632 0.874 0.248 1.00 0.00 A X-PLOR>ATOM 366 C5' URI A 12 38.304 1.775 1.124 1.00 0.00 A X-PLOR>ATOM 367 H5' URI A 12 37.660 2.012 1.972 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI A 12 38.545 2.695 0.594 1.00 0.00 A X-PLOR>ATOM 369 C4' URI A 12 39.582 1.150 1.630 1.00 0.00 A X-PLOR>ATOM 370 H4' URI A 12 40.290 1.130 0.800 1.00 0.00 A X-PLOR>ATOM 371 O4' URI A 12 40.050 1.915 2.777 1.00 0.00 A X-PLOR>ATOM 372 C1' URI A 12 40.034 1.104 3.934 1.00 0.00 A X-PLOR>ATOM 373 H1' URI A 12 41.066 0.823 4.144 1.00 0.00 A X-PLOR>ATOM 374 N1 URI A 12 39.542 1.910 5.060 1.00 0.00 A X-PLOR>ATOM 375 C6 URI A 12 40.094 1.794 6.315 1.00 0.00 A X-PLOR>ATOM 376 H6 URI A 12 40.911 1.088 6.466 1.00 0.00 A X-PLOR>ATOM 377 C2 URI A 12 38.505 2.791 4.815 1.00 0.00 A X-PLOR>ATOM 378 O2 URI A 12 37.994 2.920 3.716 1.00 0.00 A X-PLOR>ATOM 379 N3 URI A 12 38.090 3.515 5.905 1.00 0.00 A X-PLOR>ATOM 380 H3 URI A 12 37.333 4.166 5.753 1.00 0.00 A X-PLOR>ATOM 381 C4 URI A 12 38.595 3.449 7.187 1.00 0.00 A X-PLOR>ATOM 382 O4 URI A 12 38.113 4.164 8.067 1.00 0.00 A X-PLOR>ATOM 383 C5 URI A 12 39.665 2.515 7.355 1.00 0.00 A X-PLOR>ATOM 384 H5 URI A 12 40.131 2.391 8.333 1.00 0.00 A X-PLOR>ATOM 385 C2' URI A 12 39.162 -0.107 3.613 1.00 0.00 A X-PLOR>ATOM 386 H2' URI A 12 38.103 0.102 3.782 1.00 0.00 A X-PLOR>ATOM 387 O2' URI A 12 39.630 -1.211 4.363 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI A 12 40.232 -1.702 3.803 1.00 0.00 A X-PLOR>ATOM 389 C3' URI A 12 39.446 -0.285 2.127 1.00 0.00 A X-PLOR>ATOM 390 H3' URI A 12 38.649 -0.816 1.609 1.00 0.00 A X-PLOR>ATOM 391 O3' URI A 12 40.634 -1.032 1.892 1.00 0.00 A X-PLOR>ATOM 392 P ADE A 13 40.592 -2.637 1.965 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE A 13 39.171 -3.050 1.842 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE A 13 41.382 -3.070 3.145 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE A 13 41.360 -3.105 0.650 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE A 13 41.387 -2.285 -0.516 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE A 13 41.505 -1.240 -0.228 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE A 13 40.455 -2.398 -1.069 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE A 13 42.538 -2.688 -1.405 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE A 13 42.934 -3.628 -1.018 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE A 13 42.050 -2.785 -2.771 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE A 13 42.912 -2.077 -3.629 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE A 13 43.640 -2.792 -4.016 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE A 13 42.130 -1.565 -4.754 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE A 13 41.857 -0.244 -5.019 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE A 13 42.247 0.828 -4.306 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE A 13 41.797 1.951 -4.861 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE A 13 42.069 2.871 -4.343 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE A 13 41.056 2.110 -5.967 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE A 13 40.680 1.011 -6.660 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE A 13 39.942 1.171 -7.761 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE A 13 39.650 0.365 -8.294 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE A 13 39.679 2.100 -8.060 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE A 13 41.095 -0.242 -6.174 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE A 13 40.891 -1.537 -6.630 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE A 13 41.522 -2.281 -5.755 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE A 13 41.560 -3.359 -5.816 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE A 13 43.561 -0.992 -2.778 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE A 13 42.917 -0.115 -2.683 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE A 13 44.826 -0.685 -3.332 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE A 13 45.047 0.206 -3.063 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE A 13 43.706 -1.703 -1.434 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE A 13 43.667 -1.013 -0.593 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE A 13 44.950 -2.383 -1.319 1.00 0.00 A X-PLOR>ATOM 425 P ADE A 14 45.364 -3.045 0.085 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE A 14 44.955 -4.472 0.037 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE A 14 46.779 -2.698 0.373 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE A 14 44.434 -2.303 1.146 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE A 14 44.959 -1.297 2.008 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE A 14 45.744 -1.722 2.634 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE A 14 44.167 -0.909 2.647 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE A 14 45.533 -0.161 1.194 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE A 14 46.119 -0.593 0.383 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE A 14 44.455 0.696 0.740 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE A 14 44.919 2.031 0.647 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE A 14 44.828 2.325 -0.400 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE A 14 44.027 2.883 1.431 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE A 14 42.975 3.623 0.946 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE A 14 42.558 3.709 -0.331 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE A 14 41.507 4.522 -0.429 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE A 14 41.106 4.648 -1.435 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE A 14 40.874 5.206 0.533 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE A 14 41.319 5.098 1.806 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE A 14 40.687 5.782 2.763 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE A 14 41.001 5.717 3.721 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE A 14 39.896 6.365 2.530 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE A 14 42.428 4.265 2.043 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE A 14 43.121 3.936 3.200 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE A 14 44.056 3.117 2.784 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE A 14 44.784 2.668 3.445 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE A 14 46.373 2.062 1.125 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE A 14 46.574 2.936 1.747 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE A 14 47.218 1.990 -0.007 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE A 14 47.201 2.848 -0.431 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE A 14 46.453 0.783 1.952 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE A 14 46.124 0.927 2.980 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE A 14 47.777 0.271 2.029 1.00 0.00 A X-PLOR>ATOM 458 P CYT A 15 48.115 -0.906 3.071 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT A 15 48.131 -2.181 2.310 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT A 15 47.217 -0.762 4.244 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT A 15 49.605 -0.591 3.539 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT A 15 50.164 0.709 3.373 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT A 15 50.532 0.824 2.353 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT A 15 50.993 0.846 4.066 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT A 15 49.118 1.763 3.646 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT A 15 48.611 1.974 2.704 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT A 15 48.229 1.273 4.689 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT A 15 48.314 2.110 5.824 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT A 15 47.421 2.736 5.828 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT A 15 48.285 1.265 7.028 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT A 15 47.209 1.285 7.871 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT A 15 46.362 1.933 7.648 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT A 15 49.379 0.440 7.298 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT A 15 50.340 0.443 6.514 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT A 15 49.362 -0.339 8.404 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT A 15 48.308 -0.313 9.222 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT A 15 48.335 -1.098 10.301 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT A 15 47.553 -1.103 10.941 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT A 15 49.137 -1.687 10.479 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT A 15 47.178 0.519 8.970 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT A 15 46.322 0.531 9.644 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT A 15 49.592 2.930 5.674 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT A 15 50.465 2.389 6.044 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT A 15 49.406 4.177 6.316 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT A 15 49.171 3.996 7.226 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT A 15 49.660 3.092 4.160 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT A 15 50.672 3.280 3.804 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT A 15 48.873 4.186 3.703 1.00 0.00 A X-PLOR>ATOM 489 P CYT A 16 49.152 4.816 2.251 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT A 16 47.848 4.903 1.546 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT A 16 49.976 6.039 2.424 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT A 16 50.040 3.715 1.518 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT A 16 49.810 3.379 0.153 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT A 16 49.343 4.220 -0.359 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT A 16 49.150 2.515 0.092 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT A 16 51.117 3.047 -0.527 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT A 16 51.837 3.818 -0.252 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT A 16 51.519 1.706 -0.128 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT A 16 51.534 0.854 -1.257 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT A 16 52.579 0.708 -1.534 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT A 16 50.979 -0.450 -0.862 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT A 16 50.321 -1.233 -1.768 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT A 16 50.204 -0.887 -2.795 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT A 16 51.137 -0.877 0.458 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT A 16 51.738 -0.144 1.257 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT A 16 50.631 -2.075 0.830 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT A 16 49.990 -2.834 -0.062 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT A 16 49.508 -4.009 0.348 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT A 16 49.018 -4.608 -0.301 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT A 16 49.634 -4.299 1.307 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT A 16 49.815 -2.422 -1.415 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT A 16 49.289 -3.050 -2.135 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT A 16 50.741 1.560 -2.352 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT A 16 49.669 1.373 -2.259 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT A 16 51.259 1.167 -3.609 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT A 16 51.081 1.878 -4.225 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT A 16 51.063 3.017 -2.051 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT A 16 50.313 3.703 -2.442 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT A 16 52.302 3.420 -2.624 1.00 0.00 A X-PLOR>ATOM 520 P CYT A 17 52.636 4.984 -2.780 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT A 17 52.311 5.639 -1.488 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT A 17 52.002 5.473 -4.031 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT A 17 54.217 5.023 -2.973 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT A 17 54.826 4.487 -4.144 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT A 17 55.910 4.561 -4.062 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT A 17 54.497 5.045 -5.019 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT A 17 54.438 3.037 -4.313 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT A 17 53.379 2.946 -4.070 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT A 17 54.763 2.620 -5.667 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT A 17 55.304 1.312 -5.651 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT A 17 54.739 0.724 -6.375 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT A 17 56.698 1.382 -6.114 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT A 17 57.259 2.577 -6.471 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT A 17 56.666 3.489 -6.411 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT A 17 57.444 0.203 -6.183 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT A 17 56.909 -0.865 -5.852 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT A 17 58.727 0.257 -6.610 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT A 17 59.266 1.428 -6.957 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT A 17 60.534 1.433 -7.373 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT A 17 60.974 2.301 -7.644 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT A 17 61.054 0.569 -7.417 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT A 17 58.528 2.646 -6.895 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT A 17 58.978 3.597 -7.181 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT A 17 55.155 0.770 -4.230 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT A 17 55.989 0.121 -3.955 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT A 17 53.901 0.125 -4.124 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT A 17 53.427 0.288 -4.940 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT A 17 55.182 2.057 -3.416 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT A 17 56.195 2.396 -3.199 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT A 17 54.538 1.910 -2.156 1.00 0.00 A X-PLOR>ATOM 551 P URI A 18 55.372 1.374 -0.892 1.00 0.00 A X-PLOR>ATOM 552 O1P URI A 18 54.397 1.056 0.182 1.00 0.00 A X-PLOR>ATOM 553 O2P URI A 18 56.475 2.331 -0.621 1.00 0.00 A X-PLOR>ATOM 554 O5' URI A 18 56.010 0.007 -1.402 1.00 0.00 A X-PLOR>ATOM 555 C5' URI A 18 56.120 -1.118 -0.535 1.00 0.00 A X-PLOR>ATOM 556 H5' URI A 18 56.684 -1.910 -1.029 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI A 18 55.128 -1.491 -0.286 1.00 0.00 A X-PLOR>ATOM 558 C4' URI A 18 56.829 -0.724 0.739 1.00 0.00 A X-PLOR>ATOM 559 H4' URI A 18 56.331 0.164 1.131 1.00 0.00 A X-PLOR>ATOM 560 O4' URI A 18 56.806 -1.857 1.651 1.00 0.00 A X-PLOR>ATOM 561 C1' URI A 18 58.125 -2.304 1.896 1.00 0.00 A X-PLOR>ATOM 562 H1' URI A 18 58.399 -1.959 2.893 1.00 0.00 A X-PLOR>ATOM 563 N1 URI A 18 58.124 -3.773 1.904 1.00 0.00 A X-PLOR>ATOM 564 C6 URI A 18 57.041 -4.488 1.447 1.00 0.00 A X-PLOR>ATOM 565 H6 URI A 18 56.171 -3.946 1.076 1.00 0.00 A X-PLOR>ATOM 566 C2 URI A 18 59.250 -4.412 2.385 1.00 0.00 A X-PLOR>ATOM 567 O2 URI A 18 60.226 -3.809 2.799 1.00 0.00 A X-PLOR>ATOM 568 N3 URI A 18 59.193 -5.784 2.365 1.00 0.00 A X-PLOR>ATOM 569 H3 URI A 18 60.005 -6.274 2.711 1.00 0.00 A X-PLOR>ATOM 570 C4 URI A 18 58.145 -6.563 1.922 1.00 0.00 A X-PLOR>ATOM 571 O4 URI A 18 58.242 -7.790 1.963 1.00 0.00 A X-PLOR>ATOM 572 C5 URI A 18 57.018 -5.825 1.441 1.00 0.00 A X-PLOR>ATOM 573 H5 URI A 18 56.139 -6.353 1.071 1.00 0.00 A X-PLOR>ATOM 574 C2' URI A 18 59.008 -1.693 0.811 1.00 0.00 A X-PLOR>ATOM 575 H2' URI A 18 59.008 -2.299 -0.097 1.00 0.00 A X-PLOR>ATOM 576 O2' URI A 18 60.304 -1.498 1.342 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI A 18 60.631 -2.356 1.616 1.00 0.00 A X-PLOR>ATOM 578 C3' URI A 18 58.302 -0.365 0.573 1.00 0.00 A X-PLOR>ATOM 579 H3' URI A 18 58.508 0.048 -0.414 1.00 0.00 A X-PLOR>ATOM 580 O3' URI A 18 58.704 0.630 1.507 1.00 0.00 A X-PLOR>ATOM 581 P GUA A 19 59.360 1.999 0.979 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA A 19 59.165 3.021 2.039 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA A 19 58.858 2.261 -0.394 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA A 19 60.917 1.671 0.890 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA A 19 61.765 2.387 -0.003 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA A 19 61.455 3.432 -0.047 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA A 19 61.699 1.956 -1.001 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA A 19 63.197 2.314 0.469 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA A 19 63.574 3.336 0.537 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA A 19 63.231 1.595 1.734 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA A 19 63.995 0.415 1.594 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA A 19 64.966 0.605 2.053 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA A 19 63.339 -0.650 2.345 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA A 19 62.577 -0.502 3.480 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA A 19 62.299 0.663 4.103 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA A 19 61.540 0.485 5.173 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA A 19 61.168 1.539 5.912 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA A 19 61.466 2.469 5.653 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA A 19 60.588 1.404 6.728 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA A 19 61.090 -0.742 5.597 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA A 19 60.516 -0.766 6.427 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA A 19 61.364 -1.955 4.971 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA A 19 60.908 -3.006 5.439 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA A 19 62.177 -1.778 3.821 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA A 19 62.676 -2.708 2.919 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA A 19 63.357 -1.995 2.065 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA A 19 63.882 -2.419 1.222 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA A 19 64.110 0.140 0.098 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA A 19 63.241 -0.403 -0.281 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA A 19 65.329 -0.535 -0.146 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA A 19 65.657 -0.232 -0.992 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA A 19 64.144 1.558 -0.457 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA A 19 63.820 1.610 -1.496 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA A 19 65.454 2.113 -0.427 1.00 0.00 A X-PLOR>ATOM 615 P CYT A 20 66.456 1.855 -1.656 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT A 20 67.092 3.155 -1.992 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT A 20 65.722 1.105 -2.707 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT A 20 67.574 0.897 -1.048 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT A 20 68.955 1.242 -1.125 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT A 20 69.076 2.146 -1.722 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT A 20 69.512 0.431 -1.592 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT A 20 69.507 1.483 0.259 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT A 20 70.423 0.897 0.355 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT A 20 69.710 2.912 0.435 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT A 20 68.797 3.414 1.391 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT A 20 69.374 3.673 2.279 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT A 20 68.204 4.650 0.858 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT A 20 68.708 5.238 -0.268 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT A 20 69.561 4.787 -0.776 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT A 20 67.114 5.215 1.522 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT A 20 66.679 4.659 2.542 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT A 20 66.561 6.351 1.037 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT A 20 67.059 6.918 -0.064 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT A 20 66.481 8.036 -0.508 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT A 20 66.833 8.491 -1.338 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT A 20 65.692 8.429 -0.014 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT A 20 68.172 6.362 -0.761 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT A 20 68.570 6.834 -1.659 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT A 20 67.772 2.316 1.671 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT A 20 66.922 2.374 0.990 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT A 20 67.391 2.394 3.031 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT A 20 67.744 1.619 3.470 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT A 20 68.594 1.060 1.403 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT A 20 67.975 0.207 1.128 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT A 20 69.342 0.652 2.541 1.00 0.00 A X-PLOR>ATOM 646 P CYT A 21 70.028 -0.801 2.561 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT A 21 69.643 -1.491 1.304 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT A 21 69.733 -1.440 3.869 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT A 21 71.589 -0.491 2.496 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT A 21 72.413 -0.645 3.647 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT A 21 72.458 -1.698 3.930 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT A 21 71.999 -0.072 4.476 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT A 21 73.809 -0.149 3.357 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT A 21 74.295 0.049 4.313 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT A 21 74.497 -1.144 2.550 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT A 21 74.710 -0.640 1.245 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT A 21 75.780 -0.452 1.146 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT A 21 74.341 -1.686 0.280 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT A 21 75.006 -1.811 -0.908 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT A 21 75.820 -1.124 -1.144 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT A 21 73.295 -2.555 0.598 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT A 21 72.709 -2.416 1.681 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT A 21 72.949 -3.523 -0.282 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT A 21 73.606 -3.638 -1.439 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT A 21 73.232 -4.609 -2.276 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT A 21 73.708 -4.725 -3.159 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT A 21 72.475 -5.229 -2.025 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT A 21 74.676 -2.764 -1.789 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT A 21 75.205 -2.867 -2.737 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT A 21 73.887 0.639 1.112 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT A 21 72.870 0.432 0.772 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT A 21 74.578 1.532 0.260 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT A 21 74.995 2.190 0.817 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT A 21 73.036 1.793 2.760 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT A 21 73.883 1.142 2.550 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT A 21 75.050 1.905 2.863 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT A 21 75.440 1.519 3.650 1.00 0.00 A X-PLOR>END X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end X-PLOR> for $id in id (tag) loop fit ! Loop over residue tags. X-PLOR> X-PLOR> ! LSQ fitting using known coordinates. X-PLOR> coordinates fit selection=(byresidue (id $id) and not store1) end X-PLOR> X-PLOR> ! Store fitted template coordinates for this residue. X-PLOR> coordinates copy selection=(byresidue (id $id)) end X-PLOR> X-PLOR> end loop fit X-PLOR> set echo=on message=all end X-PLOR> X-PLOR> coordinates swap end X-PLOR> X-PLOR> ! Minimization of bonds, VDWs, and NOEs. X-PLOR> X-PLOR> flags exclude * include bond vdw noe cdih plan end X-PLOR> constraints interaction (all) (all) weights * 1 vdw 20 end end X-PLOR> parameter nbonds nbxmod=-2 repel=0.5 end end X-PLOR> restraints dihedral scale=20 end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end X-PLOR> X-PLOR> ! Include angles. X-PLOR> X-PLOR> flags include angl end X-PLOR> minimize powell drop=10 nstep=300 nprint=10 end X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t X-PLOR> tcoup=true tbath=$init_t nprint=100 iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> if ($image=1) then X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR> X-PLOR>! Establish the correct handedness of the structure. X-PLOR> X-PLOR>energy end --------------- cycle= 1 -------------------------------------------------- | Etotal =26662.218 grad(E)=209.179 E(BOND)=2564.735 E(ANGL)=8152.583 | | E(DIHE)=0.000 E(IMPR)=1332.450 E(VDW )=212.326 E(CDIH)=1224.417 | | E(NOE )=12870.037 E(PLAN)=305.670 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 26662.2 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 9238 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =8522.004 grad(E)=221.107 E(BOND)=2272.607 E(ANGL)=2945.335 | | E(DIHE)=0.000 E(IMPR)=896.009 E(VDW )=40.944 E(CDIH)=289.622 | | E(NOE )=2002.499 E(PLAN)=74.988 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 8522.00 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as false X-PLOR> evaluate ($hand=-1) X-PLOR> coordinates swap end X-PLOR>else X-PLOR> evaluate ($hand=1) EVALUATE: symbol $HAND set to 1.00000 (real) X-PLOR> vector do (vx=store4) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vy=store5) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vz=store6) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9238 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=25880.103 E(kin)=6058.370 temperature=3002.177 | | Etotal =19821.733 grad(E)=341.553 E(BOND)=2272.607 E(ANGL)=2945.335 | | E(DIHE)=0.000 E(IMPR)=896.009 E(VDW )=45.401 E(CDIH)=11584.894 | | E(NOE )=2002.499 E(PLAN)=74.988 | ------------------------------------------------------------------------------- NBONDS: found 9258 intra-atom interactions NBONDS: found 9261 intra-atom interactions NBONDS: found 9268 intra-atom interactions NBONDS: found 9258 intra-atom interactions NBONDS: found 9275 intra-atom interactions NBONDS: found 9224 intra-atom interactions NBONDS: found 9248 intra-atom interactions NBONDS: found 9295 intra-atom interactions NBONDS: found 9314 intra-atom interactions NBONDS: found 9316 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9374 intra-atom interactions NBONDS: found 9341 intra-atom interactions NBONDS: found 9312 intra-atom interactions NBONDS: found 9305 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9342 intra-atom interactions NBONDS: found 9318 intra-atom interactions NBONDS: found 9336 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9370 intra-atom interactions NBONDS: found 9358 intra-atom interactions NBONDS: found 9353 intra-atom interactions NBONDS: found 9350 intra-atom interactions NBONDS: found 9343 intra-atom interactions NBONDS: found 9359 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9389 intra-atom interactions NBONDS: found 9381 intra-atom interactions NBONDS: found 9404 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9426 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9463 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=24876.917 E(kin)=8789.116 temperature=4355.376 | | Etotal =16087.802 grad(E)=361.537 E(BOND)=3975.486 E(ANGL)=7137.540 | | E(DIHE)=0.000 E(IMPR)=912.096 E(VDW )=48.833 E(CDIH)=1180.290 | | E(NOE )=2791.741 E(PLAN)=41.816 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.47640 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9476 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24882.257 E(kin)=8789.116 temperature=4355.376 | | Etotal =16093.141 grad(E)=361.537 E(BOND)=3975.486 E(ANGL)=7137.540 | | E(DIHE)=0.000 E(IMPR)=912.096 E(VDW )=54.173 E(CDIH)=1180.290 | | E(NOE )=2791.741 E(PLAN)=41.816 | ------------------------------------------------------------------------------- NBONDS: found 9475 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9538 intra-atom interactions NBONDS: found 9546 intra-atom interactions NBONDS: found 9580 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9591 intra-atom interactions NBONDS: found 9618 intra-atom interactions NBONDS: found 9642 intra-atom interactions NBONDS: found 9650 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9682 intra-atom interactions NBONDS: found 9719 intra-atom interactions NBONDS: found 9701 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9694 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9700 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9702 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9701 intra-atom interactions NBONDS: found 9704 intra-atom interactions NBONDS: found 9701 intra-atom interactions NBONDS: found 9709 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=27401.265 E(kin)=10756.363 temperature=5330.229 | | Etotal =16644.902 grad(E)=330.542 E(BOND)=3810.236 E(ANGL)=7349.497 | | E(DIHE)=0.000 E(IMPR)=1486.339 E(VDW )=58.440 E(CDIH)=1034.731 | | E(NOE )=2824.313 E(PLAN)=81.347 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.83801 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9709 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=27407.692 E(kin)=10756.363 temperature=5330.229 | | Etotal =16651.329 grad(E)=330.543 E(BOND)=3810.236 E(ANGL)=7349.497 | | E(DIHE)=0.000 E(IMPR)=1486.339 E(VDW )=64.867 E(CDIH)=1034.731 | | E(NOE )=2824.313 E(PLAN)=81.347 | ------------------------------------------------------------------------------- NBONDS: found 9702 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9746 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9703 intra-atom interactions NBONDS: found 9685 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9734 intra-atom interactions NBONDS: found 9747 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9747 intra-atom interactions NBONDS: found 9747 intra-atom interactions NBONDS: found 9735 intra-atom interactions NBONDS: found 9741 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9743 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9773 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9786 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9778 intra-atom interactions NBONDS: found 9769 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9730 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9749 intra-atom interactions NBONDS: found 9757 intra-atom interactions NBONDS: found 9706 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=20117.934 E(kin)=7191.831 temperature=3563.854 | | Etotal =12926.103 grad(E)=251.326 E(BOND)=3128.185 E(ANGL)=4202.453 | | E(DIHE)=0.000 E(IMPR)=1190.890 E(VDW )=62.847 E(CDIH)=1054.999 | | E(NOE )=3195.525 E(PLAN)=91.204 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.25048 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9700 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20124.863 E(kin)=7191.831 temperature=3563.854 | | Etotal =12933.032 grad(E)=251.326 E(BOND)=3128.185 E(ANGL)=4202.453 | | E(DIHE)=0.000 E(IMPR)=1190.890 E(VDW )=69.775 E(CDIH)=1054.999 | | E(NOE )=3195.525 E(PLAN)=91.204 | ------------------------------------------------------------------------------- NBONDS: found 9717 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9716 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9628 intra-atom interactions NBONDS: found 9619 intra-atom interactions NBONDS: found 9614 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9588 intra-atom interactions NBONDS: found 9590 intra-atom interactions NBONDS: found 9602 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9635 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9623 intra-atom interactions NBONDS: found 9619 intra-atom interactions NBONDS: found 9621 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9646 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9648 intra-atom interactions NBONDS: found 9642 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9629 intra-atom interactions NBONDS: found 9619 intra-atom interactions NBONDS: found 9607 intra-atom interactions NBONDS: found 9598 intra-atom interactions NBONDS: found 9587 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=31053.638 E(kin)=12418.106 temperature=6153.693 | | Etotal =18635.532 grad(E)=361.215 E(BOND)=6327.794 E(ANGL)=5587.311 | | E(DIHE)=0.000 E(IMPR)=2884.798 E(VDW )=67.643 E(CDIH)=1224.876 | | E(NOE )=2459.714 E(PLAN)=83.395 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 2.19775 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9587 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=31061.087 E(kin)=12418.106 temperature=6153.693 | | Etotal =18642.981 grad(E)=361.215 E(BOND)=6327.794 E(ANGL)=5587.311 | | E(DIHE)=0.000 E(IMPR)=2884.798 E(VDW )=75.092 E(CDIH)=1224.876 | | E(NOE )=2459.714 E(PLAN)=83.395 | ------------------------------------------------------------------------------- NBONDS: found 9580 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9554 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9540 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9553 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9558 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9565 intra-atom interactions NBONDS: found 9560 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9591 intra-atom interactions NBONDS: found 9553 intra-atom interactions NBONDS: found 9586 intra-atom interactions NBONDS: found 9581 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9574 intra-atom interactions NBONDS: found 9581 intra-atom interactions NBONDS: found 9574 intra-atom interactions NBONDS: found 9570 intra-atom interactions NBONDS: found 9544 intra-atom interactions NBONDS: found 9524 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9525 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9541 intra-atom interactions NBONDS: found 9538 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=18033.809 E(kin)=5503.147 temperature=2727.040 | | Etotal =12530.663 grad(E)=255.329 E(BOND)=2855.603 E(ANGL)=4519.207 | | E(DIHE)=0.000 E(IMPR)=1084.401 E(VDW )=72.727 E(CDIH)=905.863 | | E(NOE )=3015.082 E(PLAN)=77.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991651 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9563 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18041.828 E(kin)=5503.147 temperature=2727.040 | | Etotal =12538.681 grad(E)=255.329 E(BOND)=2855.603 E(ANGL)=4519.207 | | E(DIHE)=0.000 E(IMPR)=1084.401 E(VDW )=80.745 E(CDIH)=905.863 | | E(NOE )=3015.082 E(PLAN)=77.778 | ------------------------------------------------------------------------------- NBONDS: found 9558 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9505 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9523 intra-atom interactions NBONDS: found 9538 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9508 intra-atom interactions NBONDS: found 9521 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9558 intra-atom interactions NBONDS: found 9537 intra-atom interactions NBONDS: found 9523 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9487 intra-atom interactions NBONDS: found 9498 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=17091.342 E(kin)=5305.618 temperature=2629.156 | | Etotal =11785.725 grad(E)=244.432 E(BOND)=2823.562 E(ANGL)=3673.601 | | E(DIHE)=0.000 E(IMPR)=1132.369 E(VDW )=80.591 E(CDIH)=1038.536 | | E(NOE )=2960.617 E(PLAN)=76.450 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973762 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9498 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17100.235 E(kin)=5305.618 temperature=2629.156 | | Etotal =11794.618 grad(E)=244.432 E(BOND)=2823.562 E(ANGL)=3673.601 | | E(DIHE)=0.000 E(IMPR)=1132.369 E(VDW )=89.484 E(CDIH)=1038.536 | | E(NOE )=2960.617 E(PLAN)=76.450 | ------------------------------------------------------------------------------- NBONDS: found 9509 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9514 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9574 intra-atom interactions NBONDS: found 9583 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9536 intra-atom interactions NBONDS: found 9528 intra-atom interactions NBONDS: found 9518 intra-atom interactions NBONDS: found 9464 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9421 intra-atom interactions NBONDS: found 9409 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=18902.244 E(kin)=6795.900 temperature=3367.654 | | Etotal =12106.344 grad(E)=252.614 E(BOND)=2325.816 E(ANGL)=4617.437 | | E(DIHE)=0.000 E(IMPR)=527.391 E(VDW )=85.098 E(CDIH)=1413.417 | | E(NOE )=3061.978 E(PLAN)=75.207 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.27081 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9398 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18911.588 E(kin)=6795.900 temperature=3367.654 | | Etotal =12115.688 grad(E)=252.613 E(BOND)=2325.816 E(ANGL)=4617.437 | | E(DIHE)=0.000 E(IMPR)=527.391 E(VDW )=94.443 E(CDIH)=1413.417 | | E(NOE )=3061.978 E(PLAN)=75.207 | ------------------------------------------------------------------------------- NBONDS: found 9414 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9469 intra-atom interactions NBONDS: found 9438 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9478 intra-atom interactions NBONDS: found 9475 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9479 intra-atom interactions NBONDS: found 9475 intra-atom interactions NBONDS: found 9466 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9482 intra-atom interactions NBONDS: found 9477 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9468 intra-atom interactions NBONDS: found 9478 intra-atom interactions NBONDS: found 9485 intra-atom interactions NBONDS: found 9480 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9474 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9447 intra-atom interactions NBONDS: found 9447 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9428 intra-atom interactions NBONDS: found 9435 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9456 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9421 intra-atom interactions NBONDS: found 9449 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=23498.240 E(kin)=10027.691 temperature=4969.142 | | Etotal =13470.549 grad(E)=273.572 E(BOND)=3500.825 E(ANGL)=4683.674 | | E(DIHE)=0.000 E(IMPR)=996.195 E(VDW )=96.447 E(CDIH)=1236.486 | | E(NOE )=2889.553 E(PLAN)=67.368 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.91121 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9449 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23508.873 E(kin)=10027.691 temperature=4969.142 | | Etotal =13481.182 grad(E)=273.570 E(BOND)=3500.825 E(ANGL)=4683.674 | | E(DIHE)=0.000 E(IMPR)=996.195 E(VDW )=107.081 E(CDIH)=1236.486 | | E(NOE )=2889.553 E(PLAN)=67.368 | ------------------------------------------------------------------------------- NBONDS: found 9450 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9477 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9460 intra-atom interactions NBONDS: found 9489 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9481 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9422 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9429 intra-atom interactions NBONDS: found 9430 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9415 intra-atom interactions NBONDS: found 9423 intra-atom interactions NBONDS: found 9419 intra-atom interactions NBONDS: found 9406 intra-atom interactions NBONDS: found 9406 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9374 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9361 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9364 intra-atom interactions NBONDS: found 9372 intra-atom interactions NBONDS: found 9391 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=23358.887 E(kin)=9622.091 temperature=4768.150 | | Etotal =13736.796 grad(E)=334.383 E(BOND)=3200.522 E(ANGL)=5118.654 | | E(DIHE)=0.000 E(IMPR)=700.133 E(VDW )=102.466 E(CDIH)=1156.038 | | E(NOE )=3386.677 E(PLAN)=72.306 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.86986 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9400 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23370.113 E(kin)=9622.091 temperature=4768.150 | | Etotal =13748.022 grad(E)=334.383 E(BOND)=3200.522 E(ANGL)=5118.654 | | E(DIHE)=0.000 E(IMPR)=700.133 E(VDW )=113.693 E(CDIH)=1156.038 | | E(NOE )=3386.677 E(PLAN)=72.306 | ------------------------------------------------------------------------------- NBONDS: found 9409 intra-atom interactions NBONDS: found 9412 intra-atom interactions NBONDS: found 9426 intra-atom interactions NBONDS: found 9398 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9410 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9455 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9460 intra-atom interactions NBONDS: found 9465 intra-atom interactions NBONDS: found 9446 intra-atom interactions NBONDS: found 9445 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9427 intra-atom interactions NBONDS: found 9426 intra-atom interactions NBONDS: found 9421 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9427 intra-atom interactions NBONDS: found 9433 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9442 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9433 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9419 intra-atom interactions NBONDS: found 9428 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9422 intra-atom interactions NBONDS: found 9422 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9433 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9459 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9429 intra-atom interactions NBONDS: found 9423 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=25856.997 E(kin)=10021.605 temperature=4966.126 | | Etotal =15835.392 grad(E)=310.883 E(BOND)=3898.375 E(ANGL)=6123.482 | | E(DIHE)=0.000 E(IMPR)=859.405 E(VDW )=115.908 E(CDIH)=1444.272 | | E(NOE )=3325.670 E(PLAN)=68.279 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.98645 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9423 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=25869.741 E(kin)=10021.605 temperature=4966.126 | | Etotal =15848.137 grad(E)=310.885 E(BOND)=3898.375 E(ANGL)=6123.482 | | E(DIHE)=0.000 E(IMPR)=859.405 E(VDW )=128.653 E(CDIH)=1444.272 | | E(NOE )=3325.670 E(PLAN)=68.279 | ------------------------------------------------------------------------------- NBONDS: found 9426 intra-atom interactions NBONDS: found 9447 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9432 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9430 intra-atom interactions NBONDS: found 9411 intra-atom interactions NBONDS: found 9415 intra-atom interactions NBONDS: found 9404 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9405 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9432 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9446 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9442 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9438 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9432 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9419 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9390 intra-atom interactions NBONDS: found 9382 intra-atom interactions NBONDS: found 9402 intra-atom interactions NBONDS: found 9415 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9417 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9435 intra-atom interactions NBONDS: found 9419 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=19490.698 E(kin)=6875.538 temperature=3407.118 | | Etotal =12615.160 grad(E)=258.993 E(BOND)=3020.225 E(ANGL)=4587.327 | | E(DIHE)=0.000 E(IMPR)=1276.011 E(VDW )=124.236 E(CDIH)=669.394 | | E(NOE )=2873.710 E(PLAN)=64.258 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.39066 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9419 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19504.351 E(kin)=6875.538 temperature=3407.118 | | Etotal =12628.813 grad(E)=258.993 E(BOND)=3020.225 E(ANGL)=4587.327 | | E(DIHE)=0.000 E(IMPR)=1276.011 E(VDW )=137.888 E(CDIH)=669.394 | | E(NOE )=2873.710 E(PLAN)=64.258 | ------------------------------------------------------------------------------- NBONDS: found 9433 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9416 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9398 intra-atom interactions NBONDS: found 9420 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9420 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9397 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9389 intra-atom interactions NBONDS: found 9394 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9446 intra-atom interactions NBONDS: found 9439 intra-atom interactions NBONDS: found 9410 intra-atom interactions NBONDS: found 9399 intra-atom interactions NBONDS: found 9382 intra-atom interactions NBONDS: found 9391 intra-atom interactions NBONDS: found 9396 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15747.825 E(kin)=5185.533 temperature=2569.650 | | Etotal =10562.292 grad(E)=232.435 E(BOND)=1866.455 E(ANGL)=3845.960 | | E(DIHE)=0.000 E(IMPR)=986.392 E(VDW )=138.037 E(CDIH)=747.716 | | E(NOE )=2908.368 E(PLAN)=69.363 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07069 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9396 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15763.009 E(kin)=5185.533 temperature=2569.650 | | Etotal =10577.476 grad(E)=232.439 E(BOND)=1866.455 E(ANGL)=3845.960 | | E(DIHE)=0.000 E(IMPR)=986.392 E(VDW )=153.221 E(CDIH)=747.716 | | E(NOE )=2908.368 E(PLAN)=69.363 | ------------------------------------------------------------------------------- NBONDS: found 9405 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9447 intra-atom interactions NBONDS: found 9449 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9433 intra-atom interactions NBONDS: found 9417 intra-atom interactions NBONDS: found 9400 intra-atom interactions NBONDS: found 9353 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9366 intra-atom interactions NBONDS: found 9348 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9365 intra-atom interactions NBONDS: found 9373 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9398 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9387 intra-atom interactions NBONDS: found 9384 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9402 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9406 intra-atom interactions NBONDS: found 9415 intra-atom interactions NBONDS: found 9414 intra-atom interactions NBONDS: found 9375 intra-atom interactions NBONDS: found 9353 intra-atom interactions NBONDS: found 9342 intra-atom interactions NBONDS: found 9345 intra-atom interactions NBONDS: found 9332 intra-atom interactions NBONDS: found 9326 intra-atom interactions NBONDS: found 9337 intra-atom interactions NBONDS: found 9344 intra-atom interactions NBONDS: found 9355 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=33235.903 E(kin)=10405.441 temperature=5156.333 | | Etotal =22830.462 grad(E)=479.437 E(BOND)=8068.241 E(ANGL)=8004.466 | | E(DIHE)=0.000 E(IMPR)=1607.475 E(VDW )=144.225 E(CDIH)=1807.800 | | E(NOE )=3124.476 E(PLAN)=73.780 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 2.19418 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9355 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=33251.703 E(kin)=10405.441 temperature=5156.333 | | Etotal =22846.262 grad(E)=479.437 E(BOND)=8068.241 E(ANGL)=8004.466 | | E(DIHE)=0.000 E(IMPR)=1607.475 E(VDW )=160.025 E(CDIH)=1807.800 | | E(NOE )=3124.476 E(PLAN)=73.780 | ------------------------------------------------------------------------------- NBONDS: found 9353 intra-atom interactions NBONDS: found 9363 intra-atom interactions NBONDS: found 9359 intra-atom interactions NBONDS: found 9385 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9377 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9391 intra-atom interactions NBONDS: found 9381 intra-atom interactions NBONDS: found 9390 intra-atom interactions NBONDS: found 9378 intra-atom interactions NBONDS: found 9384 intra-atom interactions NBONDS: found 9361 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9360 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9380 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9381 intra-atom interactions NBONDS: found 9358 intra-atom interactions NBONDS: found 9371 intra-atom interactions NBONDS: found 9375 intra-atom interactions NBONDS: found 9368 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9361 intra-atom interactions NBONDS: found 9377 intra-atom interactions NBONDS: found 9366 intra-atom interactions NBONDS: found 9365 intra-atom interactions NBONDS: found 9377 intra-atom interactions NBONDS: found 9370 intra-atom interactions NBONDS: found 9371 intra-atom interactions NBONDS: found 9359 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9350 intra-atom interactions NBONDS: found 9342 intra-atom interactions NBONDS: found 9355 intra-atom interactions NBONDS: found 9355 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9342 intra-atom interactions NBONDS: found 9336 intra-atom interactions NBONDS: found 9328 intra-atom interactions NBONDS: found 9315 intra-atom interactions NBONDS: found 9297 intra-atom interactions NBONDS: found 9306 intra-atom interactions NBONDS: found 9328 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=22343.098 E(kin)=7530.750 temperature=3731.803 | | Etotal =14812.348 grad(E)=344.142 E(BOND)=3347.328 E(ANGL)=5758.624 | | E(DIHE)=0.000 E(IMPR)=1038.413 E(VDW )=160.466 E(CDIH)=1116.384 | | E(NOE )=3320.794 E(PLAN)=70.339 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.62252 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9333 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22360.676 E(kin)=7530.750 temperature=3731.803 | | Etotal =14829.925 grad(E)=344.143 E(BOND)=3347.328 E(ANGL)=5758.624 | | E(DIHE)=0.000 E(IMPR)=1038.413 E(VDW )=178.043 E(CDIH)=1116.384 | | E(NOE )=3320.794 E(PLAN)=70.339 | ------------------------------------------------------------------------------- NBONDS: found 9326 intra-atom interactions NBONDS: found 9349 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9344 intra-atom interactions NBONDS: found 9331 intra-atom interactions NBONDS: found 9315 intra-atom interactions NBONDS: found 9291 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9282 intra-atom interactions NBONDS: found 9312 intra-atom interactions NBONDS: found 9301 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9299 intra-atom interactions NBONDS: found 9320 intra-atom interactions NBONDS: found 9319 intra-atom interactions NBONDS: found 9311 intra-atom interactions NBONDS: found 9339 intra-atom interactions NBONDS: found 9337 intra-atom interactions NBONDS: found 9366 intra-atom interactions NBONDS: found 9363 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9368 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9347 intra-atom interactions NBONDS: found 9346 intra-atom interactions NBONDS: found 9335 intra-atom interactions NBONDS: found 9342 intra-atom interactions NBONDS: found 9344 intra-atom interactions NBONDS: found 9330 intra-atom interactions NBONDS: found 9307 intra-atom interactions NBONDS: found 9296 intra-atom interactions NBONDS: found 9293 intra-atom interactions NBONDS: found 9290 intra-atom interactions NBONDS: found 9283 intra-atom interactions NBONDS: found 9288 intra-atom interactions NBONDS: found 9261 intra-atom interactions NBONDS: found 9263 intra-atom interactions NBONDS: found 9294 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=19205.766 E(kin)=6238.921 temperature=3091.647 | | Etotal =12966.846 grad(E)=276.111 E(BOND)=2542.666 E(ANGL)=4837.418 | | E(DIHE)=0.000 E(IMPR)=958.611 E(VDW )=173.747 E(CDIH)=1446.768 | | E(NOE )=2932.313 E(PLAN)=75.322 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.37407 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9294 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19224.847 E(kin)=6238.921 temperature=3091.647 | | Etotal =12985.926 grad(E)=276.115 E(BOND)=2542.666 E(ANGL)=4837.418 | | E(DIHE)=0.000 E(IMPR)=958.611 E(VDW )=192.828 E(CDIH)=1446.768 | | E(NOE )=2932.313 E(PLAN)=75.322 | ------------------------------------------------------------------------------- NBONDS: found 9305 intra-atom interactions NBONDS: found 9334 intra-atom interactions NBONDS: found 9337 intra-atom interactions NBONDS: found 9319 intra-atom interactions NBONDS: found 9315 intra-atom interactions NBONDS: found 9332 intra-atom interactions NBONDS: found 9353 intra-atom interactions NBONDS: found 9330 intra-atom interactions NBONDS: found 9338 intra-atom interactions NBONDS: found 9338 intra-atom interactions NBONDS: found 9334 intra-atom interactions NBONDS: found 9345 intra-atom interactions NBONDS: found 9332 intra-atom interactions NBONDS: found 9322 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9305 intra-atom interactions NBONDS: found 9294 intra-atom interactions NBONDS: found 9312 intra-atom interactions NBONDS: found 9318 intra-atom interactions NBONDS: found 9326 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9326 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9316 intra-atom interactions NBONDS: found 9330 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9297 intra-atom interactions NBONDS: found 9290 intra-atom interactions NBONDS: found 9267 intra-atom interactions NBONDS: found 9254 intra-atom interactions NBONDS: found 9279 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=16832.648 E(kin)=5582.342 temperature=2766.285 | | Etotal =11250.306 grad(E)=261.880 E(BOND)=2315.482 E(ANGL)=3972.996 | | E(DIHE)=0.000 E(IMPR)=748.827 E(VDW )=188.880 E(CDIH)=1100.680 | | E(NOE )=2835.322 E(PLAN)=88.120 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.25740 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9297 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16853.335 E(kin)=5582.342 temperature=2766.285 | | Etotal =11270.993 grad(E)=261.883 E(BOND)=2315.482 E(ANGL)=3972.996 | | E(DIHE)=0.000 E(IMPR)=748.827 E(VDW )=209.566 E(CDIH)=1100.680 | | E(NOE )=2835.322 E(PLAN)=88.120 | ------------------------------------------------------------------------------- NBONDS: found 9311 intra-atom interactions NBONDS: found 9308 intra-atom interactions NBONDS: found 9314 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9287 intra-atom interactions NBONDS: found 9281 intra-atom interactions NBONDS: found 9280 intra-atom interactions NBONDS: found 9288 intra-atom interactions NBONDS: found 9297 intra-atom interactions NBONDS: found 9299 intra-atom interactions NBONDS: found 9297 intra-atom interactions NBONDS: found 9294 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9290 intra-atom interactions NBONDS: found 9273 intra-atom interactions NBONDS: found 9244 intra-atom interactions NBONDS: found 9245 intra-atom interactions NBONDS: found 9230 intra-atom interactions NBONDS: found 9259 intra-atom interactions NBONDS: found 9271 intra-atom interactions NBONDS: found 9280 intra-atom interactions NBONDS: found 9285 intra-atom interactions NBONDS: found 9292 intra-atom interactions NBONDS: found 9295 intra-atom interactions NBONDS: found 9281 intra-atom interactions NBONDS: found 9271 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=18104.871 E(kin)=5157.312 temperature=2555.665 | | Etotal =12947.559 grad(E)=267.107 E(BOND)=2567.639 E(ANGL)=4867.109 | | E(DIHE)=0.000 E(IMPR)=793.150 E(VDW )=201.515 E(CDIH)=1347.298 | | E(NOE )=3076.868 E(PLAN)=93.980 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.18868 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9261 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18126.882 E(kin)=5157.312 temperature=2555.665 | | Etotal =12969.569 grad(E)=267.111 E(BOND)=2567.639 E(ANGL)=4867.109 | | E(DIHE)=0.000 E(IMPR)=793.150 E(VDW )=223.526 E(CDIH)=1347.298 | | E(NOE )=3076.868 E(PLAN)=93.980 | ------------------------------------------------------------------------------- NBONDS: found 9234 intra-atom interactions NBONDS: found 9237 intra-atom interactions NBONDS: found 9230 intra-atom interactions NBONDS: found 9210 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9191 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9234 intra-atom interactions NBONDS: found 9227 intra-atom interactions NBONDS: found 9240 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9252 intra-atom interactions NBONDS: found 9259 intra-atom interactions NBONDS: found 9253 intra-atom interactions NBONDS: found 9248 intra-atom interactions NBONDS: found 9241 intra-atom interactions NBONDS: found 9228 intra-atom interactions NBONDS: found 9217 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9245 intra-atom interactions NBONDS: found 9244 intra-atom interactions NBONDS: found 9271 intra-atom interactions NBONDS: found 9282 intra-atom interactions NBONDS: found 9270 intra-atom interactions NBONDS: found 9245 intra-atom interactions NBONDS: found 9242 intra-atom interactions NBONDS: found 9208 intra-atom interactions NBONDS: found 9217 intra-atom interactions NBONDS: found 9207 intra-atom interactions NBONDS: found 9214 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9258 intra-atom interactions NBONDS: found 9266 intra-atom interactions NBONDS: found 9268 intra-atom interactions NBONDS: found 9258 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9240 intra-atom interactions NBONDS: found 9236 intra-atom interactions NBONDS: found 9234 intra-atom interactions NBONDS: found 9223 intra-atom interactions NBONDS: found 9211 intra-atom interactions NBONDS: found 9208 intra-atom interactions NBONDS: found 9214 intra-atom interactions NBONDS: found 9246 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=22318.105 E(kin)=7428.141 temperature=3680.956 | | Etotal =14889.964 grad(E)=317.235 E(BOND)=3873.568 E(ANGL)=5908.222 | | E(DIHE)=0.000 E(IMPR)=1037.298 E(VDW )=216.347 E(CDIH)=489.139 | | E(NOE )=3291.238 E(PLAN)=74.152 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.75284 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9246 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22341.615 E(kin)=7428.141 temperature=3680.956 | | Etotal =14913.474 grad(E)=317.234 E(BOND)=3873.568 E(ANGL)=5908.222 | | E(DIHE)=0.000 E(IMPR)=1037.298 E(VDW )=239.856 E(CDIH)=489.139 | | E(NOE )=3291.238 E(PLAN)=74.152 | ------------------------------------------------------------------------------- NBONDS: found 9256 intra-atom interactions NBONDS: found 9236 intra-atom interactions NBONDS: found 9250 intra-atom interactions NBONDS: found 9222 intra-atom interactions NBONDS: found 9227 intra-atom interactions NBONDS: found 9208 intra-atom interactions NBONDS: found 9211 intra-atom interactions NBONDS: found 9232 intra-atom interactions NBONDS: found 9230 intra-atom interactions NBONDS: found 9240 intra-atom interactions NBONDS: found 9221 intra-atom interactions NBONDS: found 9202 intra-atom interactions NBONDS: found 9196 intra-atom interactions NBONDS: found 9198 intra-atom interactions NBONDS: found 9234 intra-atom interactions NBONDS: found 9227 intra-atom interactions NBONDS: found 9244 intra-atom interactions NBONDS: found 9241 intra-atom interactions NBONDS: found 9228 intra-atom interactions NBONDS: found 9225 intra-atom interactions NBONDS: found 9244 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9224 intra-atom interactions NBONDS: found 9220 intra-atom interactions NBONDS: found 9233 intra-atom interactions NBONDS: found 9233 intra-atom interactions NBONDS: found 9229 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14820.365 E(kin)=4040.980 temperature=2002.475 | | Etotal =10779.385 grad(E)=214.857 E(BOND)=2021.405 E(ANGL)=3642.031 | | E(DIHE)=0.000 E(IMPR)=783.893 E(VDW )=240.878 E(CDIH)=759.588 | | E(NOE )=3265.749 E(PLAN)=65.841 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976817 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9217 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14846.726 E(kin)=4040.980 temperature=2002.475 | | Etotal =10805.746 grad(E)=214.860 E(BOND)=2021.405 E(ANGL)=3642.031 | | E(DIHE)=0.000 E(IMPR)=783.893 E(VDW )=267.239 E(CDIH)=759.588 | | E(NOE )=3265.749 E(PLAN)=65.841 | ------------------------------------------------------------------------------- NBONDS: found 9222 intra-atom interactions NBONDS: found 9198 intra-atom interactions NBONDS: found 9184 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9187 intra-atom interactions NBONDS: found 9191 intra-atom interactions NBONDS: found 9205 intra-atom interactions NBONDS: found 9190 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9194 intra-atom interactions NBONDS: found 9193 intra-atom interactions NBONDS: found 9183 intra-atom interactions NBONDS: found 9185 intra-atom interactions NBONDS: found 9180 intra-atom interactions NBONDS: found 9171 intra-atom interactions NBONDS: found 9162 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9157 intra-atom interactions NBONDS: found 9160 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9163 intra-atom interactions NBONDS: found 9166 intra-atom interactions NBONDS: found 9171 intra-atom interactions NBONDS: found 9184 intra-atom interactions NBONDS: found 9180 intra-atom interactions NBONDS: found 9174 intra-atom interactions NBONDS: found 9182 intra-atom interactions NBONDS: found 9167 intra-atom interactions NBONDS: found 9176 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9182 intra-atom interactions NBONDS: found 9194 intra-atom interactions NBONDS: found 9198 intra-atom interactions NBONDS: found 9212 intra-atom interactions NBONDS: found 9212 intra-atom interactions NBONDS: found 9218 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9217 intra-atom interactions NBONDS: found 9221 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9197 intra-atom interactions NBONDS: found 9201 intra-atom interactions NBONDS: found 9200 intra-atom interactions NBONDS: found 9190 intra-atom interactions NBONDS: found 9202 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=21951.580 E(kin)=9723.959 temperature=4818.630 | | Etotal =12227.621 grad(E)=258.393 E(BOND)=2806.059 E(ANGL)=3662.106 | | E(DIHE)=0.000 E(IMPR)=835.078 E(VDW )=266.380 E(CDIH)=1590.789 | | E(NOE )=3000.998 E(PLAN)=66.211 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 2.40931 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9191 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21980.796 E(kin)=9723.959 temperature=4818.630 | | Etotal =12256.837 grad(E)=258.396 E(BOND)=2806.059 E(ANGL)=3662.106 | | E(DIHE)=0.000 E(IMPR)=835.078 E(VDW )=295.596 E(CDIH)=1590.789 | | E(NOE )=3000.998 E(PLAN)=66.211 | ------------------------------------------------------------------------------- NBONDS: found 9202 intra-atom interactions NBONDS: found 9196 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9200 intra-atom interactions NBONDS: found 9182 intra-atom interactions NBONDS: found 9195 intra-atom interactions NBONDS: found 9207 intra-atom interactions NBONDS: found 9209 intra-atom interactions NBONDS: found 9205 intra-atom interactions NBONDS: found 9172 intra-atom interactions NBONDS: found 9173 intra-atom interactions NBONDS: found 9175 intra-atom interactions NBONDS: found 9185 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9180 intra-atom interactions NBONDS: found 9174 intra-atom interactions NBONDS: found 9175 intra-atom interactions NBONDS: found 9169 intra-atom interactions NBONDS: found 9176 intra-atom interactions NBONDS: found 9182 intra-atom interactions NBONDS: found 9162 intra-atom interactions NBONDS: found 9170 intra-atom interactions NBONDS: found 9178 intra-atom interactions NBONDS: found 9167 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9139 intra-atom interactions NBONDS: found 9136 intra-atom interactions NBONDS: found 9144 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15775.256 E(kin)=4826.152 temperature=2391.561 | | Etotal =10949.104 grad(E)=229.213 E(BOND)=2011.757 E(ANGL)=3745.019 | | E(DIHE)=0.000 E(IMPR)=643.585 E(VDW )=286.165 E(CDIH)=1332.840 | | E(NOE )=2851.664 E(PLAN)=78.074 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.22644 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9144 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15806.623 E(kin)=4826.152 temperature=2391.561 | | Etotal =10980.471 grad(E)=229.216 E(BOND)=2011.757 E(ANGL)=3745.019 | | E(DIHE)=0.000 E(IMPR)=643.585 E(VDW )=317.531 E(CDIH)=1332.840 | | E(NOE )=2851.664 E(PLAN)=78.074 | ------------------------------------------------------------------------------- NBONDS: found 9135 intra-atom interactions NBONDS: found 9130 intra-atom interactions NBONDS: found 9121 intra-atom interactions NBONDS: found 9114 intra-atom interactions NBONDS: found 9112 intra-atom interactions NBONDS: found 9105 intra-atom interactions NBONDS: found 9094 intra-atom interactions NBONDS: found 9092 intra-atom interactions NBONDS: found 9115 intra-atom interactions NBONDS: found 9124 intra-atom interactions NBONDS: found 9132 intra-atom interactions NBONDS: found 9145 intra-atom interactions NBONDS: found 9156 intra-atom interactions NBONDS: found 9151 intra-atom interactions NBONDS: found 9150 intra-atom interactions NBONDS: found 9156 intra-atom interactions NBONDS: found 9169 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9153 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9141 intra-atom interactions NBONDS: found 9144 intra-atom interactions NBONDS: found 9152 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9180 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9174 intra-atom interactions NBONDS: found 9144 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9115 intra-atom interactions NBONDS: found 9121 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9123 intra-atom interactions NBONDS: found 9140 intra-atom interactions NBONDS: found 9128 intra-atom interactions NBONDS: found 9134 intra-atom interactions NBONDS: found 9148 intra-atom interactions NBONDS: found 9126 intra-atom interactions NBONDS: found 9130 intra-atom interactions NBONDS: found 9127 intra-atom interactions NBONDS: found 9134 intra-atom interactions NBONDS: found 9146 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=25420.820 E(kin)=8023.667 temperature=3976.064 | | Etotal =17397.152 grad(E)=360.786 E(BOND)=4522.756 E(ANGL)=7401.089 | | E(DIHE)=0.000 E(IMPR)=1126.043 E(VDW )=316.123 E(CDIH)=1124.732 | | E(NOE )=2835.482 E(PLAN)=70.928 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 2.09267 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9139 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=25455.611 E(kin)=8023.667 temperature=3976.064 | | Etotal =17431.943 grad(E)=360.791 E(BOND)=4522.756 E(ANGL)=7401.089 | | E(DIHE)=0.000 E(IMPR)=1126.043 E(VDW )=350.914 E(CDIH)=1124.732 | | E(NOE )=2835.482 E(PLAN)=70.928 | ------------------------------------------------------------------------------- NBONDS: found 9135 intra-atom interactions NBONDS: found 9136 intra-atom interactions NBONDS: found 9148 intra-atom interactions NBONDS: found 9151 intra-atom interactions NBONDS: found 9174 intra-atom interactions NBONDS: found 9175 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9123 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9137 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9132 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9107 intra-atom interactions NBONDS: found 9084 intra-atom interactions NBONDS: found 9086 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9103 intra-atom interactions NBONDS: found 9096 intra-atom interactions NBONDS: found 9120 intra-atom interactions NBONDS: found 9100 intra-atom interactions NBONDS: found 9120 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9120 intra-atom interactions NBONDS: found 9099 intra-atom interactions NBONDS: found 9089 intra-atom interactions NBONDS: found 9073 intra-atom interactions NBONDS: found 9066 intra-atom interactions NBONDS: found 9043 intra-atom interactions NBONDS: found 9059 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9068 intra-atom interactions NBONDS: found 9074 intra-atom interactions NBONDS: found 9083 intra-atom interactions NBONDS: found 9089 intra-atom interactions NBONDS: found 9096 intra-atom interactions NBONDS: found 9117 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9117 intra-atom interactions NBONDS: found 9118 intra-atom interactions NBONDS: found 9115 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9100 intra-atom interactions NBONDS: found 9096 intra-atom interactions NBONDS: found 9091 intra-atom interactions NBONDS: found 9082 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=29733.873 E(kin)=11871.798 temperature=5882.974 | | Etotal =17862.075 grad(E)=388.051 E(BOND)=5102.083 E(ANGL)=5904.748 | | E(DIHE)=0.000 E(IMPR)=1058.394 E(VDW )=323.480 E(CDIH)=2080.559 | | E(NOE )=3321.605 E(PLAN)=71.207 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 3.17999 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9078 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=29769.118 E(kin)=11871.798 temperature=5882.974 | | Etotal =17897.321 grad(E)=388.041 E(BOND)=5102.083 E(ANGL)=5904.748 | | E(DIHE)=0.000 E(IMPR)=1058.394 E(VDW )=358.725 E(CDIH)=2080.559 | | E(NOE )=3321.605 E(PLAN)=71.207 | ------------------------------------------------------------------------------- NBONDS: found 9091 intra-atom interactions NBONDS: found 9082 intra-atom interactions NBONDS: found 9067 intra-atom interactions NBONDS: found 9079 intra-atom interactions NBONDS: found 9106 intra-atom interactions NBONDS: found 9104 intra-atom interactions NBONDS: found 9098 intra-atom interactions NBONDS: found 9094 intra-atom interactions NBONDS: found 9099 intra-atom interactions NBONDS: found 9093 intra-atom interactions NBONDS: found 9090 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9102 intra-atom interactions NBONDS: found 9094 intra-atom interactions NBONDS: found 9098 intra-atom interactions NBONDS: found 9093 intra-atom interactions NBONDS: found 9090 intra-atom interactions NBONDS: found 9075 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9081 intra-atom interactions NBONDS: found 9095 intra-atom interactions NBONDS: found 9093 intra-atom interactions NBONDS: found 9096 intra-atom interactions NBONDS: found 9080 intra-atom interactions NBONDS: found 9075 intra-atom interactions NBONDS: found 9068 intra-atom interactions NBONDS: found 9061 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9015 intra-atom interactions NBONDS: found 9005 intra-atom interactions NBONDS: found 9012 intra-atom interactions NBONDS: found 9027 intra-atom interactions NBONDS: found 9019 intra-atom interactions NBONDS: found 9027 intra-atom interactions NBONDS: found 9007 intra-atom interactions NBONDS: found 9018 intra-atom interactions NBONDS: found 9014 intra-atom interactions NBONDS: found 8993 intra-atom interactions NBONDS: found 9001 intra-atom interactions NBONDS: found 9003 intra-atom interactions NBONDS: found 8983 intra-atom interactions NBONDS: found 8944 intra-atom interactions NBONDS: found 8914 intra-atom interactions NBONDS: found 8908 intra-atom interactions NBONDS: found 8913 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=19283.352 E(kin)=6469.171 temperature=3205.746 | | Etotal =12814.180 grad(E)=240.117 E(BOND)=2410.964 E(ANGL)=3573.935 | | E(DIHE)=0.000 E(IMPR)=744.833 E(VDW )=314.524 E(CDIH)=1573.445 | | E(NOE )=4131.546 E(PLAN)=64.932 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.78097 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8894 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19317.347 E(kin)=6469.171 temperature=3205.746 | | Etotal =12848.176 grad(E)=240.128 E(BOND)=2410.964 E(ANGL)=3573.935 | | E(DIHE)=0.000 E(IMPR)=744.833 E(VDW )=348.519 E(CDIH)=1573.445 | | E(NOE )=4131.546 E(PLAN)=64.932 | ------------------------------------------------------------------------------- NBONDS: found 8860 intra-atom interactions NBONDS: found 8855 intra-atom interactions NBONDS: found 8828 intra-atom interactions NBONDS: found 8797 intra-atom interactions NBONDS: found 8763 intra-atom interactions NBONDS: found 8743 intra-atom interactions NBONDS: found 8747 intra-atom interactions NBONDS: found 8718 intra-atom interactions NBONDS: found 8701 intra-atom interactions NBONDS: found 8705 intra-atom interactions NBONDS: found 8688 intra-atom interactions NBONDS: found 8696 intra-atom interactions NBONDS: found 8705 intra-atom interactions NBONDS: found 8704 intra-atom interactions NBONDS: found 8685 intra-atom interactions NBONDS: found 8677 intra-atom interactions NBONDS: found 8665 intra-atom interactions NBONDS: found 8690 intra-atom interactions NBONDS: found 8686 intra-atom interactions NBONDS: found 8663 intra-atom interactions NBONDS: found 8673 intra-atom interactions NBONDS: found 8631 intra-atom interactions NBONDS: found 8611 intra-atom interactions NBONDS: found 8607 intra-atom interactions NBONDS: found 8586 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12588.495 E(kin)=3832.470 temperature=1899.150 | | Etotal =8756.025 grad(E)=187.205 E(BOND)=1588.738 E(ANGL)=2963.957 | | E(DIHE)=0.000 E(IMPR)=434.117 E(VDW )=238.021 E(CDIH)=182.063 | | E(NOE )=3266.955 E(PLAN)=82.174 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08523 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8581 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12613.256 E(kin)=3832.470 temperature=1899.150 | | Etotal =8780.785 grad(E)=187.194 E(BOND)=1588.738 E(ANGL)=2963.957 | | E(DIHE)=0.000 E(IMPR)=434.117 E(VDW )=262.781 E(CDIH)=182.063 | | E(NOE )=3266.955 E(PLAN)=82.174 | ------------------------------------------------------------------------------- NBONDS: found 8577 intra-atom interactions NBONDS: found 8556 intra-atom interactions NBONDS: found 8503 intra-atom interactions NBONDS: found 8485 intra-atom interactions NBONDS: found 8471 intra-atom interactions NBONDS: found 8435 intra-atom interactions NBONDS: found 8420 intra-atom interactions NBONDS: found 8397 intra-atom interactions NBONDS: found 8354 intra-atom interactions NBONDS: found 8327 intra-atom interactions NBONDS: found 8326 intra-atom interactions NBONDS: found 8301 intra-atom interactions NBONDS: found 8302 intra-atom interactions NBONDS: found 8286 intra-atom interactions NBONDS: found 8289 intra-atom interactions NBONDS: found 8256 intra-atom interactions NBONDS: found 8249 intra-atom interactions NBONDS: found 8228 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7914.451 E(kin)=4194.379 temperature=2078.491 | | Etotal =3720.072 grad(E)=133.657 E(BOND)=909.830 E(ANGL)=1202.590 | | E(DIHE)=0.000 E(IMPR)=237.062 E(VDW )=159.623 E(CDIH)=39.232 | | E(NOE )=1121.092 E(PLAN)=50.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.22264 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8237 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7930.280 E(kin)=4194.379 temperature=2078.491 | | Etotal =3735.901 grad(E)=133.657 E(BOND)=909.830 E(ANGL)=1202.590 | | E(DIHE)=0.000 E(IMPR)=237.062 E(VDW )=175.452 E(CDIH)=39.232 | | E(NOE )=1121.092 E(PLAN)=50.643 | ------------------------------------------------------------------------------- NBONDS: found 8235 intra-atom interactions NBONDS: found 8232 intra-atom interactions NBONDS: found 8212 intra-atom interactions NBONDS: found 8208 intra-atom interactions NBONDS: found 8186 intra-atom interactions NBONDS: found 8140 intra-atom interactions NBONDS: found 8115 intra-atom interactions NBONDS: found 8105 intra-atom interactions NBONDS: found 8084 intra-atom interactions NBONDS: found 8097 intra-atom interactions NBONDS: found 8073 intra-atom interactions NBONDS: found 8072 intra-atom interactions NBONDS: found 8079 intra-atom interactions NBONDS: found 8057 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6537.664 E(kin)=3381.108 temperature=1675.481 | | Etotal =3156.556 grad(E)=122.576 E(BOND)=823.573 E(ANGL)=1073.180 | | E(DIHE)=0.000 E(IMPR)=329.233 E(VDW )=166.436 E(CDIH)=23.688 | | E(NOE )=699.040 E(PLAN)=41.406 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01544 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8070 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6554.057 E(kin)=3381.108 temperature=1675.481 | | Etotal =3172.949 grad(E)=122.579 E(BOND)=823.573 E(ANGL)=1073.180 | | E(DIHE)=0.000 E(IMPR)=329.233 E(VDW )=182.829 E(CDIH)=23.688 | | E(NOE )=699.040 E(PLAN)=41.406 | ------------------------------------------------------------------------------- NBONDS: found 8063 intra-atom interactions NBONDS: found 8065 intra-atom interactions NBONDS: found 8068 intra-atom interactions NBONDS: found 8057 intra-atom interactions NBONDS: found 8056 intra-atom interactions NBONDS: found 8073 intra-atom interactions NBONDS: found 8082 intra-atom interactions NBONDS: found 8106 intra-atom interactions NBONDS: found 8074 intra-atom interactions NBONDS: found 8096 intra-atom interactions NBONDS: found 8111 intra-atom interactions NBONDS: found 8128 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6218.342 E(kin)=3339.696 temperature=1654.960 | | Etotal =2878.646 grad(E)=122.779 E(BOND)=727.443 E(ANGL)=1008.322 | | E(DIHE)=0.000 E(IMPR)=267.874 E(VDW )=188.824 E(CDIH)=30.277 | | E(NOE )=613.498 E(PLAN)=42.408 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03435 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8134 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6236.923 E(kin)=3339.696 temperature=1654.960 | | Etotal =2897.227 grad(E)=122.780 E(BOND)=727.443 E(ANGL)=1008.322 | | E(DIHE)=0.000 E(IMPR)=267.874 E(VDW )=207.406 E(CDIH)=30.277 | | E(NOE )=613.498 E(PLAN)=42.408 | ------------------------------------------------------------------------------- NBONDS: found 8128 intra-atom interactions NBONDS: found 8103 intra-atom interactions NBONDS: found 8108 intra-atom interactions NBONDS: found 8098 intra-atom interactions NBONDS: found 8065 intra-atom interactions NBONDS: found 8042 intra-atom interactions NBONDS: found 8048 intra-atom interactions NBONDS: found 8037 intra-atom interactions NBONDS: found 8059 intra-atom interactions NBONDS: found 8062 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6027.310 E(kin)=3130.798 temperature=1551.442 | | Etotal =2896.512 grad(E)=118.558 E(BOND)=594.118 E(ANGL)=1102.666 | | E(DIHE)=0.000 E(IMPR)=305.302 E(VDW )=219.606 E(CDIH)=26.986 | | E(NOE )=606.449 E(PLAN)=41.386 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00093 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8055 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6049.546 E(kin)=3130.798 temperature=1551.442 | | Etotal =2918.748 grad(E)=118.564 E(BOND)=594.118 E(ANGL)=1102.666 | | E(DIHE)=0.000 E(IMPR)=305.302 E(VDW )=241.841 E(CDIH)=26.986 | | E(NOE )=606.449 E(PLAN)=41.386 | ------------------------------------------------------------------------------- NBONDS: found 8045 intra-atom interactions NBONDS: found 8070 intra-atom interactions NBONDS: found 8100 intra-atom interactions NBONDS: found 8105 intra-atom interactions NBONDS: found 8068 intra-atom interactions NBONDS: found 8088 intra-atom interactions NBONDS: found 8129 intra-atom interactions NBONDS: found 8128 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5967.479 E(kin)=2934.734 temperature=1454.284 | | Etotal =3032.745 grad(E)=127.403 E(BOND)=621.244 E(ANGL)=1132.423 | | E(DIHE)=0.000 E(IMPR)=367.665 E(VDW )=248.194 E(CDIH)=14.154 | | E(NOE )=609.088 E(PLAN)=39.977 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969523 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8192 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5992.978 E(kin)=2934.734 temperature=1454.284 | | Etotal =3058.243 grad(E)=127.410 E(BOND)=621.244 E(ANGL)=1132.423 | | E(DIHE)=0.000 E(IMPR)=367.665 E(VDW )=273.693 E(CDIH)=14.154 | | E(NOE )=609.088 E(PLAN)=39.977 | ------------------------------------------------------------------------------- NBONDS: found 8233 intra-atom interactions NBONDS: found 8228 intra-atom interactions NBONDS: found 8250 intra-atom interactions NBONDS: found 8185 intra-atom interactions NBONDS: found 8183 intra-atom interactions NBONDS: found 8167 intra-atom interactions NBONDS: found 8173 intra-atom interactions NBONDS: found 8127 intra-atom interactions NBONDS: found 8123 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6065.308 E(kin)=2844.139 temperature=1409.391 | | Etotal =3221.169 grad(E)=116.169 E(BOND)=724.460 E(ANGL)=1092.336 | | E(DIHE)=0.000 E(IMPR)=347.709 E(VDW )=275.560 E(CDIH)=30.388 | | E(NOE )=723.427 E(PLAN)=27.288 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971993 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8123 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6093.300 E(kin)=2844.139 temperature=1409.391 | | Etotal =3249.160 grad(E)=116.170 E(BOND)=724.460 E(ANGL)=1092.336 | | E(DIHE)=0.000 E(IMPR)=347.709 E(VDW )=303.551 E(CDIH)=30.388 | | E(NOE )=723.427 E(PLAN)=27.288 | ------------------------------------------------------------------------------- NBONDS: found 8088 intra-atom interactions NBONDS: found 8056 intra-atom interactions NBONDS: found 8038 intra-atom interactions NBONDS: found 8027 intra-atom interactions NBONDS: found 8043 intra-atom interactions NBONDS: found 8040 intra-atom interactions NBONDS: found 8013 intra-atom interactions NBONDS: found 8012 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5749.324 E(kin)=2810.723 temperature=1392.831 | | Etotal =2938.601 grad(E)=113.214 E(BOND)=552.634 E(ANGL)=1093.898 | | E(DIHE)=0.000 E(IMPR)=315.753 E(VDW )=234.727 E(CDIH)=9.795 | | E(NOE )=701.220 E(PLAN)=30.574 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994879 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7969 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5772.495 E(kin)=2810.723 temperature=1392.831 | | Etotal =2961.773 grad(E)=113.214 E(BOND)=552.634 E(ANGL)=1093.898 | | E(DIHE)=0.000 E(IMPR)=315.753 E(VDW )=257.898 E(CDIH)=9.795 | | E(NOE )=701.220 E(PLAN)=30.574 | ------------------------------------------------------------------------------- NBONDS: found 7938 intra-atom interactions NBONDS: found 7917 intra-atom interactions NBONDS: found 7964 intra-atom interactions NBONDS: found 7885 intra-atom interactions NBONDS: found 7858 intra-atom interactions NBONDS: found 7836 intra-atom interactions NBONDS: found 7852 intra-atom interactions NBONDS: found 7900 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5641.356 E(kin)=2743.489 temperature=1359.514 | | Etotal =2897.866 grad(E)=119.006 E(BOND)=647.449 E(ANGL)=1041.570 | | E(DIHE)=0.000 E(IMPR)=361.705 E(VDW )=284.449 E(CDIH)=8.054 | | E(NOE )=520.229 E(PLAN)=34.411 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00705 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7900 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5670.269 E(kin)=2743.489 temperature=1359.514 | | Etotal =2926.780 grad(E)=119.009 E(BOND)=647.449 E(ANGL)=1041.570 | | E(DIHE)=0.000 E(IMPR)=361.705 E(VDW )=313.363 E(CDIH)=8.054 | | E(NOE )=520.229 E(PLAN)=34.411 | ------------------------------------------------------------------------------- NBONDS: found 7935 intra-atom interactions NBONDS: found 7993 intra-atom interactions NBONDS: found 7964 intra-atom interactions NBONDS: found 7965 intra-atom interactions NBONDS: found 7988 intra-atom interactions NBONDS: found 8000 intra-atom interactions NBONDS: found 8033 intra-atom interactions NBONDS: found 8056 intra-atom interactions NBONDS: found 8075 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5262.021 E(kin)=2641.038 temperature=1308.745 | | Etotal =2620.983 grad(E)=105.519 E(BOND)=597.867 E(ANGL)=982.307 | | E(DIHE)=0.000 E(IMPR)=292.106 E(VDW )=314.793 E(CDIH)=38.507 | | E(NOE )=367.047 E(PLAN)=28.356 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00673 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8098 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5293.628 E(kin)=2641.038 temperature=1308.745 | | Etotal =2652.590 grad(E)=105.525 E(BOND)=597.867 E(ANGL)=982.307 | | E(DIHE)=0.000 E(IMPR)=292.106 E(VDW )=346.400 E(CDIH)=38.507 | | E(NOE )=367.047 E(PLAN)=28.356 | ------------------------------------------------------------------------------- NBONDS: found 8121 intra-atom interactions NBONDS: found 8116 intra-atom interactions NBONDS: found 8121 intra-atom interactions NBONDS: found 8142 intra-atom interactions NBONDS: found 8184 intra-atom interactions NBONDS: found 8163 intra-atom interactions NBONDS: found 8162 intra-atom interactions NBONDS: found 8203 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5266.683 E(kin)=2454.030 temperature=1216.075 | | Etotal =2812.653 grad(E)=108.905 E(BOND)=670.674 E(ANGL)=973.603 | | E(DIHE)=0.000 E(IMPR)=294.090 E(VDW )=329.993 E(CDIH)=17.774 | | E(NOE )=495.316 E(PLAN)=31.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.972860 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8223 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5299.151 E(kin)=2454.030 temperature=1216.075 | | Etotal =2845.121 grad(E)=108.907 E(BOND)=670.674 E(ANGL)=973.603 | | E(DIHE)=0.000 E(IMPR)=294.090 E(VDW )=362.460 E(CDIH)=17.774 | | E(NOE )=495.316 E(PLAN)=31.205 | ------------------------------------------------------------------------------- NBONDS: found 8195 intra-atom interactions NBONDS: found 8152 intra-atom interactions NBONDS: found 8152 intra-atom interactions NBONDS: found 8134 intra-atom interactions NBONDS: found 8120 intra-atom interactions NBONDS: found 8090 intra-atom interactions NBONDS: found 8066 intra-atom interactions NBONDS: found 7991 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4957.561 E(kin)=2466.335 temperature=1222.173 | | Etotal =2491.226 grad(E)=104.212 E(BOND)=547.142 E(ANGL)=978.591 | | E(DIHE)=0.000 E(IMPR)=251.762 E(VDW )=339.828 E(CDIH)=10.041 | | E(NOE )=332.858 E(PLAN)=31.003 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01848 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7965 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4991.933 E(kin)=2466.335 temperature=1222.173 | | Etotal =2525.598 grad(E)=104.214 E(BOND)=547.142 E(ANGL)=978.591 | | E(DIHE)=0.000 E(IMPR)=251.762 E(VDW )=374.200 E(CDIH)=10.041 | | E(NOE )=332.858 E(PLAN)=31.003 | ------------------------------------------------------------------------------- NBONDS: found 7910 intra-atom interactions NBONDS: found 7830 intra-atom interactions NBONDS: found 7779 intra-atom interactions NBONDS: found 7737 intra-atom interactions NBONDS: found 7720 intra-atom interactions NBONDS: found 7680 intra-atom interactions NBONDS: found 7715 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4877.246 E(kin)=2333.571 temperature=1156.383 | | Etotal =2543.675 grad(E)=100.531 E(BOND)=540.213 E(ANGL)=976.040 | | E(DIHE)=0.000 E(IMPR)=242.423 E(VDW )=318.678 E(CDIH)=12.409 | | E(NOE )=426.242 E(PLAN)=27.671 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00555 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7693 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4908.975 E(kin)=2333.571 temperature=1156.383 | | Etotal =2575.404 grad(E)=100.532 E(BOND)=540.213 E(ANGL)=976.040 | | E(DIHE)=0.000 E(IMPR)=242.423 E(VDW )=350.406 E(CDIH)=12.409 | | E(NOE )=426.242 E(PLAN)=27.671 | ------------------------------------------------------------------------------- NBONDS: found 7675 intra-atom interactions NBONDS: found 7679 intra-atom interactions NBONDS: found 7646 intra-atom interactions NBONDS: found 7606 intra-atom interactions NBONDS: found 7627 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7637 intra-atom interactions NBONDS: found 7548 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4568.266 E(kin)=2235.545 temperature=1107.806 | | Etotal =2332.721 grad(E)=113.374 E(BOND)=527.770 E(ANGL)=952.760 | | E(DIHE)=0.000 E(IMPR)=233.459 E(VDW )=239.153 E(CDIH)=5.746 | | E(NOE )=346.803 E(PLAN)=27.030 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00710 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7550 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4590.442 E(kin)=2235.545 temperature=1107.806 | | Etotal =2354.897 grad(E)=113.379 E(BOND)=527.770 E(ANGL)=952.760 | | E(DIHE)=0.000 E(IMPR)=233.459 E(VDW )=261.329 E(CDIH)=5.746 | | E(NOE )=346.803 E(PLAN)=27.030 | ------------------------------------------------------------------------------- NBONDS: found 7531 intra-atom interactions NBONDS: found 7516 intra-atom interactions NBONDS: found 7461 intra-atom interactions NBONDS: found 7440 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7440 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4329.647 E(kin)=2082.803 temperature=1032.116 | | Etotal =2246.844 grad(E)=94.373 E(BOND)=506.030 E(ANGL)=896.454 | | E(DIHE)=0.000 E(IMPR)=213.373 E(VDW )=269.852 E(CDIH)=17.174 | | E(NOE )=306.847 E(PLAN)=37.115 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982968 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7472 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4355.070 E(kin)=2082.803 temperature=1032.116 | | Etotal =2272.267 grad(E)=94.380 E(BOND)=506.030 E(ANGL)=896.454 | | E(DIHE)=0.000 E(IMPR)=213.373 E(VDW )=295.275 E(CDIH)=17.174 | | E(NOE )=306.847 E(PLAN)=37.115 | ------------------------------------------------------------------------------- NBONDS: found 7497 intra-atom interactions NBONDS: found 7585 intra-atom interactions NBONDS: found 7647 intra-atom interactions NBONDS: found 7637 intra-atom interactions NBONDS: found 7620 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4384.759 E(kin)=2007.516 temperature=994.809 | | Etotal =2377.243 grad(E)=105.314 E(BOND)=520.569 E(ANGL)=934.524 | | E(DIHE)=0.000 E(IMPR)=254.778 E(VDW )=244.332 E(CDIH)=38.512 | | E(NOE )=351.703 E(PLAN)=32.825 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994809 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7609 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4406.259 E(kin)=2007.516 temperature=994.809 | | Etotal =2398.743 grad(E)=105.319 E(BOND)=520.569 E(ANGL)=934.524 | | E(DIHE)=0.000 E(IMPR)=254.778 E(VDW )=265.832 E(CDIH)=38.512 | | E(NOE )=351.703 E(PLAN)=32.825 | ------------------------------------------------------------------------------- NBONDS: found 7610 intra-atom interactions NBONDS: found 7602 intra-atom interactions NBONDS: found 7561 intra-atom interactions NBONDS: found 7509 intra-atom interactions NBONDS: found 7508 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4240.528 E(kin)=1951.220 temperature=966.911 | | Etotal =2289.308 grad(E)=100.264 E(BOND)=495.379 E(ANGL)=878.879 | | E(DIHE)=0.000 E(IMPR)=202.522 E(VDW )=263.161 E(CDIH)=31.573 | | E(NOE )=387.510 E(PLAN)=30.284 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01780 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7479 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4264.498 E(kin)=1951.220 temperature=966.911 | | Etotal =2313.278 grad(E)=100.269 E(BOND)=495.379 E(ANGL)=878.879 | | E(DIHE)=0.000 E(IMPR)=202.522 E(VDW )=287.131 E(CDIH)=31.573 | | E(NOE )=387.510 E(PLAN)=30.284 | ------------------------------------------------------------------------------- NBONDS: found 7477 intra-atom interactions NBONDS: found 7458 intra-atom interactions NBONDS: found 7467 intra-atom interactions NBONDS: found 7484 intra-atom interactions NBONDS: found 7480 intra-atom interactions NBONDS: found 7445 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3973.179 E(kin)=1882.634 temperature=932.924 | | Etotal =2090.545 grad(E)=95.492 E(BOND)=441.259 E(ANGL)=811.402 | | E(DIHE)=0.000 E(IMPR)=261.504 E(VDW )=208.232 E(CDIH)=24.330 | | E(NOE )=309.091 E(PLAN)=34.726 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03658 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7438 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3990.362 E(kin)=1882.634 temperature=932.924 | | Etotal =2107.727 grad(E)=95.491 E(BOND)=441.259 E(ANGL)=811.402 | | E(DIHE)=0.000 E(IMPR)=261.504 E(VDW )=225.414 E(CDIH)=24.330 | | E(NOE )=309.091 E(PLAN)=34.726 | ------------------------------------------------------------------------------- NBONDS: found 7443 intra-atom interactions NBONDS: found 7394 intra-atom interactions NBONDS: found 7397 intra-atom interactions NBONDS: found 7410 intra-atom interactions NBONDS: found 7414 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3792.210 E(kin)=1742.732 temperature=863.597 | | Etotal =2049.478 grad(E)=87.851 E(BOND)=425.021 E(ANGL)=810.805 | | E(DIHE)=0.000 E(IMPR)=217.177 E(VDW )=235.850 E(CDIH)=33.107 | | E(NOE )=303.043 E(PLAN)=24.474 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01600 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7386 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3812.780 E(kin)=1742.732 temperature=863.597 | | Etotal =2070.047 grad(E)=87.855 E(BOND)=425.021 E(ANGL)=810.805 | | E(DIHE)=0.000 E(IMPR)=217.177 E(VDW )=256.420 E(CDIH)=33.107 | | E(NOE )=303.043 E(PLAN)=24.474 | ------------------------------------------------------------------------------- NBONDS: found 7418 intra-atom interactions NBONDS: found 7426 intra-atom interactions NBONDS: found 7403 intra-atom interactions NBONDS: found 7395 intra-atom interactions NBONDS: found 7369 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3537.653 E(kin)=1644.425 temperature=814.882 | | Etotal =1893.228 grad(E)=88.325 E(BOND)=410.281 E(ANGL)=786.152 | | E(DIHE)=0.000 E(IMPR)=160.517 E(VDW )=213.995 E(CDIH)=27.620 | | E(NOE )=271.575 E(PLAN)=23.089 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01860 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7360 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3554.801 E(kin)=1644.425 temperature=814.882 | | Etotal =1910.376 grad(E)=88.334 E(BOND)=410.281 E(ANGL)=786.152 | | E(DIHE)=0.000 E(IMPR)=160.517 E(VDW )=231.142 E(CDIH)=27.620 | | E(NOE )=271.575 E(PLAN)=23.089 | ------------------------------------------------------------------------------- NBONDS: found 7365 intra-atom interactions NBONDS: found 7351 intra-atom interactions NBONDS: found 7376 intra-atom interactions NBONDS: found 7358 intra-atom interactions NBONDS: found 7336 intra-atom interactions NBONDS: found 7338 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3360.123 E(kin)=1494.643 temperature=740.659 | | Etotal =1865.479 grad(E)=87.839 E(BOND)=390.724 E(ANGL)=743.107 | | E(DIHE)=0.000 E(IMPR)=176.998 E(VDW )=217.249 E(CDIH)=30.404 | | E(NOE )=288.749 E(PLAN)=18.248 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987545 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7356 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3378.122 E(kin)=1494.643 temperature=740.659 | | Etotal =1883.478 grad(E)=87.849 E(BOND)=390.724 E(ANGL)=743.107 | | E(DIHE)=0.000 E(IMPR)=176.998 E(VDW )=235.248 E(CDIH)=30.404 | | E(NOE )=288.749 E(PLAN)=18.248 | ------------------------------------------------------------------------------- NBONDS: found 7375 intra-atom interactions NBONDS: found 7378 intra-atom interactions NBONDS: found 7372 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7426 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3239.256 E(kin)=1425.462 temperature=706.376 | | Etotal =1813.794 grad(E)=81.691 E(BOND)=413.025 E(ANGL)=700.745 | | E(DIHE)=0.000 E(IMPR)=160.128 E(VDW )=222.164 E(CDIH)=22.394 | | E(NOE )=266.109 E(PLAN)=29.229 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00911 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7449 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3257.021 E(kin)=1425.462 temperature=706.376 | | Etotal =1831.559 grad(E)=81.691 E(BOND)=413.025 E(ANGL)=700.745 | | E(DIHE)=0.000 E(IMPR)=160.128 E(VDW )=239.929 E(CDIH)=22.394 | | E(NOE )=266.109 E(PLAN)=29.229 | ------------------------------------------------------------------------------- NBONDS: found 7426 intra-atom interactions NBONDS: found 7451 intra-atom interactions NBONDS: found 7445 intra-atom interactions NBONDS: found 7465 intra-atom interactions NBONDS: found 7481 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3033.047 E(kin)=1335.924 temperature=662.006 | | Etotal =1697.124 grad(E)=83.282 E(BOND)=373.051 E(ANGL)=655.480 | | E(DIHE)=0.000 E(IMPR)=157.756 E(VDW )=235.986 E(CDIH)=16.573 | | E(NOE )=234.264 E(PLAN)=24.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01847 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7476 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3052.150 E(kin)=1335.924 temperature=662.006 | | Etotal =1716.226 grad(E)=83.300 E(BOND)=373.051 E(ANGL)=655.480 | | E(DIHE)=0.000 E(IMPR)=157.756 E(VDW )=255.089 E(CDIH)=16.573 | | E(NOE )=234.264 E(PLAN)=24.014 | ------------------------------------------------------------------------------- NBONDS: found 7501 intra-atom interactions NBONDS: found 7515 intra-atom interactions NBONDS: found 7513 intra-atom interactions NBONDS: found 7573 intra-atom interactions NBONDS: found 7569 intra-atom interactions NBONDS: found 7588 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2805.018 E(kin)=1202.341 temperature=595.810 | | Etotal =1602.677 grad(E)=74.785 E(BOND)=329.937 E(ANGL)=619.238 | | E(DIHE)=0.000 E(IMPR)=152.521 E(VDW )=226.607 E(CDIH)=16.930 | | E(NOE )=239.237 E(PLAN)=18.208 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993017 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7588 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2822.246 E(kin)=1202.341 temperature=595.810 | | Etotal =1619.905 grad(E)=74.787 E(BOND)=329.937 E(ANGL)=619.238 | | E(DIHE)=0.000 E(IMPR)=152.521 E(VDW )=243.835 E(CDIH)=16.930 | | E(NOE )=239.237 E(PLAN)=18.208 | ------------------------------------------------------------------------------- NBONDS: found 7646 intra-atom interactions NBONDS: found 7676 intra-atom interactions NBONDS: found 7667 intra-atom interactions NBONDS: found 7724 intra-atom interactions NBONDS: found 7669 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2625.647 E(kin)=1114.958 temperature=552.509 | | Etotal =1510.689 grad(E)=74.701 E(BOND)=316.027 E(ANGL)=584.847 | | E(DIHE)=0.000 E(IMPR)=132.758 E(VDW )=243.775 E(CDIH)=19.623 | | E(NOE )=196.965 E(PLAN)=16.693 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00456 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7642 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2644.711 E(kin)=1114.958 temperature=552.509 | | Etotal =1529.753 grad(E)=74.713 E(BOND)=316.027 E(ANGL)=584.847 | | E(DIHE)=0.000 E(IMPR)=132.758 E(VDW )=262.839 E(CDIH)=19.623 | | E(NOE )=196.965 E(PLAN)=16.693 | ------------------------------------------------------------------------------- NBONDS: found 7665 intra-atom interactions NBONDS: found 7639 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7680 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2478.507 E(kin)=1018.517 temperature=504.718 | | Etotal =1459.990 grad(E)=68.299 E(BOND)=273.311 E(ANGL)=559.504 | | E(DIHE)=0.000 E(IMPR)=124.507 E(VDW )=252.023 E(CDIH)=19.816 | | E(NOE )=213.467 E(PLAN)=17.362 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00944 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7687 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2497.860 E(kin)=1018.517 temperature=504.718 | | Etotal =1479.343 grad(E)=68.314 E(BOND)=273.311 E(ANGL)=559.504 | | E(DIHE)=0.000 E(IMPR)=124.507 E(VDW )=271.376 E(CDIH)=19.816 | | E(NOE )=213.467 E(PLAN)=17.362 | ------------------------------------------------------------------------------- NBONDS: found 7731 intra-atom interactions NBONDS: found 7660 intra-atom interactions NBONDS: found 7684 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2267.508 E(kin)=911.196 temperature=451.536 | | Etotal =1356.312 grad(E)=67.963 E(BOND)=263.498 E(ANGL)=491.795 | | E(DIHE)=0.000 E(IMPR)=135.761 E(VDW )=238.042 E(CDIH)=21.586 | | E(NOE )=191.035 E(PLAN)=14.596 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00341 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7718 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2285.051 E(kin)=911.196 temperature=451.536 | | Etotal =1373.855 grad(E)=67.990 E(BOND)=263.498 E(ANGL)=491.795 | | E(DIHE)=0.000 E(IMPR)=135.761 E(VDW )=255.584 E(CDIH)=21.586 | | E(NOE )=191.035 E(PLAN)=14.596 | ------------------------------------------------------------------------------- NBONDS: found 7689 intra-atom interactions NBONDS: found 7688 intra-atom interactions NBONDS: found 7685 intra-atom interactions NBONDS: found 7680 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2111.623 E(kin)=816.697 temperature=404.708 | | Etotal =1294.925 grad(E)=65.403 E(BOND)=227.655 E(ANGL)=482.876 | | E(DIHE)=0.000 E(IMPR)=101.588 E(VDW )=231.000 E(CDIH)=24.868 | | E(NOE )=208.391 E(PLAN)=18.548 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01177 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7655 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2128.702 E(kin)=816.697 temperature=404.708 | | Etotal =1312.005 grad(E)=65.369 E(BOND)=227.655 E(ANGL)=482.876 | | E(DIHE)=0.000 E(IMPR)=101.588 E(VDW )=248.079 E(CDIH)=24.868 | | E(NOE )=208.391 E(PLAN)=18.548 | ------------------------------------------------------------------------------- NBONDS: found 7629 intra-atom interactions NBONDS: found 7602 intra-atom interactions NBONDS: found 7615 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1916.788 E(kin)=732.540 temperature=363.004 | | Etotal =1184.248 grad(E)=54.875 E(BOND)=204.047 E(ANGL)=435.542 | | E(DIHE)=0.000 E(IMPR)=79.433 E(VDW )=233.914 E(CDIH)=14.660 | | E(NOE )=200.613 E(PLAN)=16.040 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03715 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7622 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1933.139 E(kin)=732.540 temperature=363.004 | | Etotal =1200.599 grad(E)=54.882 E(BOND)=204.047 E(ANGL)=435.542 | | E(DIHE)=0.000 E(IMPR)=79.433 E(VDW )=250.265 E(CDIH)=14.660 | | E(NOE )=200.613 E(PLAN)=16.040 | ------------------------------------------------------------------------------- NBONDS: found 7549 intra-atom interactions NBONDS: found 7548 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1752.809 E(kin)=618.335 temperature=306.411 | | Etotal =1134.475 grad(E)=57.374 E(BOND)=172.534 E(ANGL)=429.256 | | E(DIHE)=0.000 E(IMPR)=87.816 E(VDW )=193.417 E(CDIH)=23.394 | | E(NOE )=213.273 E(PLAN)=14.785 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02137 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) X-PLOR> evaluate ($bath=$bath - $tempstep) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end X-PLOR> dynamics verlet X-PLOR> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath X-PLOR> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 X-PLOR> end X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) X-PLOR> if ($critical > 10) then X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR> X-PLOR>! Final minimization. X-PLOR> X-PLOR>minimize powell drop=10 nstep=600 nprint=25 end POWELL: number of degrees of freedom= 2031 --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =667.582 grad(E)=9.746 E(BOND)=29.322 E(ANGL)=203.907 | | E(DIHE)=0.000 E(IMPR)=29.042 E(VDW )=193.084 E(CDIH)=18.566 | | E(NOE )=179.086 E(PLAN)=14.575 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =617.886 grad(E)=4.058 E(BOND)=21.597 E(ANGL)=180.451 | | E(DIHE)=0.000 E(IMPR)=21.657 E(VDW )=187.630 E(CDIH)=18.646 | | E(NOE )=174.331 E(PLAN)=13.576 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =599.681 grad(E)=3.958 E(BOND)=19.861 E(ANGL)=172.371 | | E(DIHE)=0.000 E(IMPR)=19.501 E(VDW )=184.229 E(CDIH)=18.553 | | E(NOE )=172.081 E(PLAN)=13.086 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =585.971 grad(E)=5.222 E(BOND)=18.922 E(ANGL)=168.200 | | E(DIHE)=0.000 E(IMPR)=18.899 E(VDW )=184.843 E(CDIH)=17.483 | | E(NOE )=164.857 E(PLAN)=12.767 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =577.904 grad(E)=2.420 E(BOND)=18.125 E(ANGL)=165.691 | | E(DIHE)=0.000 E(IMPR)=17.815 E(VDW )=186.063 E(CDIH)=16.887 | | E(NOE )=160.872 E(PLAN)=12.451 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =571.573 grad(E)=3.816 E(BOND)=17.574 E(ANGL)=161.796 | | E(DIHE)=0.000 E(IMPR)=17.585 E(VDW )=188.519 E(CDIH)=16.721 | | E(NOE )=157.481 E(PLAN)=11.898 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =566.803 grad(E)=2.214 E(BOND)=17.230 E(ANGL)=160.653 | | E(DIHE)=0.000 E(IMPR)=17.052 E(VDW )=187.994 E(CDIH)=16.026 | | E(NOE )=156.714 E(PLAN)=11.135 | ------------------------------------------------------------------------------- NBONDS: found 7560 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =562.182 grad(E)=2.538 E(BOND)=17.113 E(ANGL)=159.728 | | E(DIHE)=0.000 E(IMPR)=16.742 E(VDW )=186.357 E(CDIH)=16.090 | | E(NOE )=155.845 E(PLAN)=10.308 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =558.512 grad(E)=1.961 E(BOND)=17.077 E(ANGL)=158.560 | | E(DIHE)=0.000 E(IMPR)=16.930 E(VDW )=185.248 E(CDIH)=16.220 | | E(NOE )=154.606 E(PLAN)=9.870 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =555.300 grad(E)=1.567 E(BOND)=17.259 E(ANGL)=158.497 | | E(DIHE)=0.000 E(IMPR)=16.072 E(VDW )=184.294 E(CDIH)=16.272 | | E(NOE )=153.030 E(PLAN)=9.877 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =553.182 grad(E)=1.449 E(BOND)=17.055 E(ANGL)=157.210 | | E(DIHE)=0.000 E(IMPR)=15.895 E(VDW )=184.796 E(CDIH)=15.951 | | E(NOE )=152.342 E(PLAN)=9.933 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =550.775 grad(E)=1.154 E(BOND)=17.030 E(ANGL)=155.519 | | E(DIHE)=0.000 E(IMPR)=15.377 E(VDW )=184.199 E(CDIH)=15.505 | | E(NOE )=153.303 E(PLAN)=9.843 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =548.596 grad(E)=1.239 E(BOND)=16.721 E(ANGL)=154.458 | | E(DIHE)=0.000 E(IMPR)=15.797 E(VDW )=185.428 E(CDIH)=15.313 | | E(NOE )=151.095 E(PLAN)=9.783 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =546.499 grad(E)=1.179 E(BOND)=16.693 E(ANGL)=153.456 | | E(DIHE)=0.000 E(IMPR)=16.048 E(VDW )=185.610 E(CDIH)=15.470 | | E(NOE )=149.338 E(PLAN)=9.884 | ------------------------------------------------------------------------------- NBONDS: found 7537 intra-atom interactions --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =544.719 grad(E)=1.323 E(BOND)=16.472 E(ANGL)=153.427 | | E(DIHE)=0.000 E(IMPR)=15.942 E(VDW )=186.480 E(CDIH)=15.747 | | E(NOE )=146.701 E(PLAN)=9.951 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =543.142 grad(E)=0.811 E(BOND)=16.313 E(ANGL)=153.224 | | E(DIHE)=0.000 E(IMPR)=16.331 E(VDW )=185.545 E(CDIH)=15.910 | | E(NOE )=145.934 E(PLAN)=9.885 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =541.829 grad(E)=1.101 E(BOND)=16.357 E(ANGL)=153.382 | | E(DIHE)=0.000 E(IMPR)=16.529 E(VDW )=184.382 E(CDIH)=15.629 | | E(NOE )=145.977 E(PLAN)=9.573 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =540.608 grad(E)=0.880 E(BOND)=16.103 E(ANGL)=152.963 | | E(DIHE)=0.000 E(IMPR)=16.494 E(VDW )=184.205 E(CDIH)=15.525 | | E(NOE )=145.955 E(PLAN)=9.364 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =539.716 grad(E)=0.959 E(BOND)=15.897 E(ANGL)=152.303 | | E(DIHE)=0.000 E(IMPR)=16.766 E(VDW )=185.068 E(CDIH)=15.486 | | E(NOE )=144.871 E(PLAN)=9.324 | ------------------------------------------------------------------------------- NBONDS: found 7544 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =538.817 grad(E)=0.872 E(BOND)=15.806 E(ANGL)=151.854 | | E(DIHE)=0.000 E(IMPR)=16.691 E(VDW )=186.022 E(CDIH)=15.578 | | E(NOE )=143.529 E(PLAN)=9.337 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =537.823 grad(E)=1.010 E(BOND)=15.684 E(ANGL)=151.598 | | E(DIHE)=0.000 E(IMPR)=16.653 E(VDW )=186.212 E(CDIH)=15.638 | | E(NOE )=142.638 E(PLAN)=9.399 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =536.826 grad(E)=0.666 E(BOND)=15.541 E(ANGL)=152.546 | | E(DIHE)=0.000 E(IMPR)=16.583 E(VDW )=185.877 E(CDIH)=15.650 | | E(NOE )=141.243 E(PLAN)=9.386 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =535.953 grad(E)=1.095 E(BOND)=15.479 E(ANGL)=153.333 | | E(DIHE)=0.000 E(IMPR)=16.538 E(VDW )=185.324 E(CDIH)=16.015 | | E(NOE )=139.933 E(PLAN)=9.332 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =535.091 grad(E)=0.759 E(BOND)=15.397 E(ANGL)=154.177 | | E(DIHE)=0.000 E(IMPR)=16.624 E(VDW )=184.418 E(CDIH)=16.233 | | E(NOE )=138.875 E(PLAN)=9.368 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.320573E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 10 C5' |A 10 C4' |A 10 C3' ) 110.312 115.500 -5.188 4.009 488.878 (A 12 C4' |A 12 C3' |A 12 O3' ) 116.899 110.500 6.399 5.551 445.032 (A 12 C1' |A 12 C2' |A 12 O2' ) 105.323 110.600 -5.277 3.034 357.719 (A 12 C2' |A 12 C3' |A 12 O3' ) 104.932 111.000 -6.068 4.305 383.726 (A 12 O3' |A 13 P |A 13 O5' ) 96.665 104.000 -7.335 13.657 833.356 Number of violations greater 5.000: 5 RMS deviation= 0.832 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.832072 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 5.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.417 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.416525 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.472 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.472 E(NOE)= 22.246 ======================================== set-i-atoms A 10 CYT H6 set-j-atoms A 10 CYT H3' R= 4.239 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.239 E(NOE)= 5.696 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 5.446 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.446 E(NOE)= 19.863 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.357 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.357 E(NOE)= 12.754 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.318 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.318 E(NOE)= 10.120 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.492 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.492 E(NOE)= 24.247 NOEPRI: RMS diff. = 0.039, #(violat.> 0.2)= 6 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.039, #(viol.> 0.2)= 6 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.386846E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 6.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.573 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.572828 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 15.3974, angle 154.177, dihedral 0, improper 16.6241, NOE 138.875, c-dihedral 16.2327, planar 9.36799, VdW 184.418, total 535.091 RMSD: bond 3.205729E-03, angle 0.832072, dihedral 0, improper 0.416525, NOE 3.868456E-02, c-dihedral 0.572828 Violations: bond 0, angle 5, dihedral 0, improper 0, NOE 6, c-dihedral 0 Handedness 1, enantiomer discrimination 8522:26662.2 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 490.5044 s X-PLOR: entry time at 18:41:42 16-Aug-96 X-PLOR: exit time at 18:50:00 16-Aug-96