X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 21:30:07 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=74184.610748291 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 21:28:03 created by user: COOR>ATOM 1 P GUA 1 11.273 4.501 9.228 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.886 3.010 8.417 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 = 2.5379 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6384 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3025 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3101 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2471 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2578 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7661 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3593 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9322 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9362 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.8377 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2957 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6831 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8525 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1801 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2776 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7963 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9591 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7238 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1778 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7106 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 15029 intra-atom interactions NBONDS: found 15103 intra-atom interactions NBONDS: found 15267 intra-atom interactions NBONDS: found 15416 intra-atom interactions NBONDS: found 15555 intra-atom interactions NBONDS: found 15697 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =118774.094 grad(E)=301.226 E(BOND)=14298.037 E(VDW )=10598.637 | | E(CDIH)=4912.993 E(NOE )=88281.189 E(PLAN)=683.238 | ------------------------------------------------------------------------------- NBONDS: found 15857 intra-atom interactions NBONDS: found 15923 intra-atom interactions NBONDS: found 15939 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =65453.388 grad(E)=202.107 E(BOND)=4692.169 E(VDW )=7332.011 | | E(CDIH)=3264.338 E(NOE )=49636.494 E(PLAN)=528.376 | ------------------------------------------------------------------------------- NBONDS: found 15909 intra-atom interactions NBONDS: found 15834 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =47051.592 grad(E)=141.026 E(BOND)=2180.923 E(VDW )=5171.507 | | E(CDIH)=2618.043 E(NOE )=36680.918 E(PLAN)=400.201 | ------------------------------------------------------------------------------- NBONDS: found 15848 intra-atom interactions NBONDS: found 15768 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =37554.339 grad(E)=111.028 E(BOND)=1843.844 E(VDW )=3768.966 | | E(CDIH)=2341.629 E(NOE )=29236.818 E(PLAN)=363.083 | ------------------------------------------------------------------------------- NBONDS: found 15809 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =30794.444 grad(E)=71.059 E(BOND)=903.661 E(VDW )=3193.906 | | E(CDIH)=2036.089 E(NOE )=24344.956 E(PLAN)=315.834 | ------------------------------------------------------------------------------- NBONDS: found 15738 intra-atom interactions NBONDS: found 15710 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =27035.104 grad(E)=60.545 E(BOND)=670.205 E(VDW )=2837.141 | | E(CDIH)=2060.924 E(NOE )=21188.702 E(PLAN)=278.132 | ------------------------------------------------------------------------------- NBONDS: found 15549 intra-atom interactions NBONDS: found 15701 intra-atom interactions NBONDS: found 15623 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =24427.359 grad(E)=54.375 E(BOND)=647.943 E(VDW )=2476.443 | | E(CDIH)=1816.811 E(NOE )=19226.909 E(PLAN)=259.253 | ------------------------------------------------------------------------------- NBONDS: found 15578 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =22645.663 grad(E)=60.452 E(BOND)=652.888 E(VDW )=2237.273 | | E(CDIH)=1773.916 E(NOE )=17752.660 E(PLAN)=228.926 | ------------------------------------------------------------------------------- NBONDS: found 15517 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =20985.815 grad(E)=55.301 E(BOND)=536.819 E(VDW )=1980.014 | | E(CDIH)=1377.850 E(NOE )=16867.821 E(PLAN)=223.311 | ------------------------------------------------------------------------------- NBONDS: found 15294 intra-atom interactions NBONDS: found 15462 intra-atom interactions NBONDS: found 15382 intra-atom interactions NBONDS: found 15449 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =20180.210 grad(E)=58.191 E(BOND)=592.677 E(VDW )=1756.640 | | E(CDIH)=1313.113 E(NOE )=16292.743 E(PLAN)=225.038 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =18770.046 grad(E)=36.378 E(BOND)=330.614 E(VDW )=1543.841 | | E(CDIH)=1013.040 E(NOE )=15661.165 E(PLAN)=221.387 | ------------------------------------------------------------------------------- NBONDS: found 15386 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =18600.672 grad(E)=37.242 E(BOND)=308.925 E(VDW )=1486.121 | | E(CDIH)=1124.335 E(NOE )=15463.585 E(PLAN)=217.705 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =18581.978 grad(E)=36.391 E(BOND)=308.702 E(VDW )=1482.407 | | E(CDIH)=1120.151 E(NOE )=15453.178 E(PLAN)=217.540 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =18581.952 grad(E)=36.390 E(BOND)=308.702 E(VDW )=1482.401 | | E(CDIH)=1120.145 E(NOE )=15453.163 E(PLAN)=217.540 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =18581.952 grad(E)=36.390 E(BOND)=308.702 E(VDW )=1482.401 | | E(CDIH)=1120.145 E(NOE )=15453.163 E(PLAN)=217.540 | ------------------------------------------------------------------------------- %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 15431 intra-atom interactions NBONDS: found 15342 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =116001.596 grad(E)=345.137 E(BOND)=14221.146 E(ANGL)=74636.140 | | E(VDW )=3599.518 E(CDIH)=3150.972 E(NOE )=20068.594 E(PLAN)=325.226 | ------------------------------------------------------------------------------- NBONDS: found 15287 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =80966.170 grad(E)=186.648 E(BOND)=5131.145 E(ANGL)=42432.208 | | E(VDW )=4054.317 E(CDIH)=3611.910 E(NOE )=25387.492 E(PLAN)=349.097 | ------------------------------------------------------------------------------- NBONDS: found 15310 intra-atom interactions NBONDS: found 15280 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =68521.793 grad(E)=127.191 E(BOND)=3083.069 E(ANGL)=31374.010 | | E(VDW )=3934.559 E(CDIH)=3843.471 E(NOE )=25905.050 E(PLAN)=381.633 | ------------------------------------------------------------------------------- NBONDS: found 15198 intra-atom interactions NBONDS: found 15130 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =61399.316 grad(E)=85.993 E(BOND)=2391.352 E(ANGL)=26263.509 | | E(VDW )=3600.898 E(CDIH)=3795.354 E(NOE )=24954.327 E(PLAN)=393.876 | ------------------------------------------------------------------------------- NBONDS: found 15043 intra-atom interactions NBONDS: found 15007 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =55590.473 grad(E)=100.853 E(BOND)=2372.489 E(ANGL)=21304.615 | | E(VDW )=3487.510 E(CDIH)=3753.373 E(NOE )=24264.271 E(PLAN)=408.215 | ------------------------------------------------------------------------------- NBONDS: found 14960 intra-atom interactions NBONDS: found 14877 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =51521.178 grad(E)=76.469 E(BOND)=2017.772 E(ANGL)=18418.967 | | E(VDW )=3155.996 E(CDIH)=3881.138 E(NOE )=23635.129 E(PLAN)=412.176 | ------------------------------------------------------------------------------- NBONDS: found 14801 intra-atom interactions NBONDS: found 14736 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =47185.103 grad(E)=87.791 E(BOND)=2102.459 E(ANGL)=15280.095 | | E(VDW )=2637.857 E(CDIH)=4060.459 E(NOE )=22690.675 E(PLAN)=413.557 | ------------------------------------------------------------------------------- NBONDS: found 14625 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =44123.066 grad(E)=72.715 E(BOND)=1830.403 E(ANGL)=13148.839 | | E(VDW )=2224.998 E(CDIH)=4025.972 E(NOE )=22483.156 E(PLAN)=409.699 | ------------------------------------------------------------------------------- NBONDS: found 14585 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =41731.697 grad(E)=53.100 E(BOND)=1608.381 E(ANGL)=11806.390 | | E(VDW )=1998.613 E(CDIH)=3916.690 E(NOE )=22001.872 E(PLAN)=399.750 | ------------------------------------------------------------------------------- NBONDS: found 14487 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =40255.944 grad(E)=44.469 E(BOND)=1494.313 E(ANGL)=11065.138 | | E(VDW )=1947.514 E(CDIH)=3831.206 E(NOE )=21527.641 E(PLAN)=390.132 | ------------------------------------------------------------------------------- NBONDS: found 14351 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =38961.680 grad(E)=43.756 E(BOND)=1414.837 E(ANGL)=10653.671 | | E(VDW )=1817.014 E(CDIH)=3747.442 E(NOE )=20950.242 E(PLAN)=378.474 | ------------------------------------------------------------------------------- NBONDS: found 14257 intra-atom interactions NBONDS: found 14170 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =37391.327 grad(E)=57.306 E(BOND)=1329.903 E(ANGL)=10141.436 | | E(VDW )=1728.840 E(CDIH)=3629.077 E(NOE )=20190.445 E(PLAN)=371.626 | ------------------------------------------------------------------------------- NBONDS: found 14086 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =36116.151 grad(E)=45.122 E(BOND)=1221.944 E(ANGL)=9657.042 | | E(VDW )=1784.289 E(CDIH)=3585.045 E(NOE )=19477.837 E(PLAN)=389.994 | ------------------------------------------------------------------------------- NBONDS: found 13999 intra-atom interactions NBONDS: found 13941 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =35176.302 grad(E)=43.936 E(BOND)=1223.971 E(ANGL)=9325.698 | | E(VDW )=1816.810 E(CDIH)=3548.104 E(NOE )=18870.889 E(PLAN)=390.829 | ------------------------------------------------------------------------------- NBONDS: found 13854 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =34233.100 grad(E)=44.886 E(BOND)=1203.469 E(ANGL)=8705.282 | | E(VDW )=1709.888 E(CDIH)=3474.614 E(NOE )=18762.957 E(PLAN)=376.889 | ------------------------------------------------------------------------------- NBONDS: found 13784 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =33390.192 grad(E)=34.962 E(BOND)=1073.910 E(ANGL)=8183.562 | | E(VDW )=1597.250 E(CDIH)=3409.291 E(NOE )=18762.786 E(PLAN)=363.394 | ------------------------------------------------------------------------------- NBONDS: found 13688 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32805.602 grad(E)=32.398 E(BOND)=1077.553 E(ANGL)=8154.068 | | E(VDW )=1547.284 E(CDIH)=3378.089 E(NOE )=18298.298 E(PLAN)=350.310 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =32185.376 grad(E)=31.552 E(BOND)=1061.234 E(ANGL)=8153.600 | | E(VDW )=1520.145 E(CDIH)=3298.784 E(NOE )=17802.716 E(PLAN)=348.896 | ------------------------------------------------------------------------------- NBONDS: found 13553 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =31654.937 grad(E)=28.565 E(BOND)=1092.359 E(ANGL)=8152.169 | | E(VDW )=1490.844 E(CDIH)=3216.131 E(NOE )=17349.970 E(PLAN)=353.464 | ------------------------------------------------------------------------------- NBONDS: found 13439 intra-atom interactions NBONDS: found 13347 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30902.813 grad(E)=45.848 E(BOND)=1212.930 E(ANGL)=7594.697 | | E(VDW )=1418.327 E(CDIH)=3260.992 E(NOE )=17046.048 E(PLAN)=369.820 | ------------------------------------------------------------------------------- NBONDS: found 13295 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29718.167 grad(E)=32.667 E(BOND)=1156.284 E(ANGL)=6761.739 | | E(VDW )=1335.189 E(CDIH)=3325.051 E(NOE )=16763.452 E(PLAN)=376.451 | ------------------------------------------------------------------------------- NBONDS: found 13303 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28961.339 grad(E)=29.452 E(BOND)=1107.728 E(ANGL)=6553.287 | | E(VDW )=1308.199 E(CDIH)=3309.899 E(NOE )=16307.295 E(PLAN)=374.931 | ------------------------------------------------------------------------------- NBONDS: found 13226 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28449.727 grad(E)=30.061 E(BOND)=1089.202 E(ANGL)=6447.628 | | E(VDW )=1285.597 E(CDIH)=3296.582 E(NOE )=15951.020 E(PLAN)=379.698 | ------------------------------------------------------------------------------- NBONDS: found 13131 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27988.786 grad(E)=32.941 E(BOND)=1020.864 E(ANGL)=6398.426 | | E(VDW )=1201.855 E(CDIH)=3200.124 E(NOE )=15776.470 E(PLAN)=391.046 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27514.191 grad(E)=26.966 E(BOND)=980.608 E(ANGL)=6224.625 | | E(VDW )=1166.235 E(CDIH)=3084.084 E(NOE )=15642.354 E(PLAN)=416.286 | ------------------------------------------------------------------------------- NBONDS: found 13037 intra-atom interactions NBONDS: found 12941 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27029.526 grad(E)=28.472 E(BOND)=993.149 E(ANGL)=6226.984 | | E(VDW )=1174.478 E(CDIH)=2975.414 E(NOE )=15225.151 E(PLAN)=434.350 | ------------------------------------------------------------------------------- NBONDS: found 12886 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =26593.253 grad(E)=26.683 E(BOND)=1030.669 E(ANGL)=6150.028 | | E(VDW )=1156.141 E(CDIH)=2895.984 E(NOE )=14921.304 E(PLAN)=439.127 | ------------------------------------------------------------------------------- NBONDS: found 12849 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26199.989 grad(E)=24.326 E(BOND)=987.943 E(ANGL)=6107.090 | | E(VDW )=1158.959 E(CDIH)=2823.488 E(NOE )=14683.606 E(PLAN)=438.903 | ------------------------------------------------------------------------------- NBONDS: found 12804 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =25858.731 grad(E)=25.822 E(BOND)=1013.908 E(ANGL)=6040.347 | | E(VDW )=1146.680 E(CDIH)=2769.781 E(NOE )=14459.187 E(PLAN)=428.828 | ------------------------------------------------------------------------------- NBONDS: found 12727 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =25435.946 grad(E)=24.907 E(BOND)=988.404 E(ANGL)=5933.583 | | E(VDW )=1159.441 E(CDIH)=2711.743 E(NOE )=14236.314 E(PLAN)=406.460 | ------------------------------------------------------------------------------- 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= 687193106. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : -0.11096 0.19980 -0.25010 ang. mom. [amu A/ps] : 186117.69114 -59849.65289 -29557.97114 kin. ener. [Kcal/mol] : 9.28623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 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 12695 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35168.342 E(kin)=5946.548 temperature=2946.764 | | Etotal =29221.794 grad(E)=80.184 E(BOND)=98.840 E(ANGL)=593.358 | | E(DIHE)=0.000 E(IMPR)=10015.637 E(VDW )=1159.441 E(CDIH)=2711.743 | | E(NOE )=14236.314 E(PLAN)=406.460 | ------------------------------------------------------------------------------- NBONDS: found 12691 intra-atom interactions NBONDS: found 12673 intra-atom interactions NBONDS: found 12617 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12526 intra-atom interactions NBONDS: found 12525 intra-atom interactions NBONDS: found 12465 intra-atom interactions NBONDS: found 12406 intra-atom interactions NBONDS: found 12373 intra-atom interactions NBONDS: found 12373 intra-atom interactions NBONDS: found 12384 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31935.956 E(kin)=7038.177 temperature=3487.712 | | Etotal =24897.779 grad(E)=68.357 E(BOND)=2844.010 E(ANGL)=5297.079 | | E(DIHE)=0.000 E(IMPR)=5380.417 E(VDW )=603.159 E(CDIH)=1517.955 | | E(NOE )=9067.402 E(PLAN)=187.755 | ------------------------------------------------------------------------------- NBONDS: found 12389 intra-atom interactions NBONDS: found 12322 intra-atom interactions NBONDS: found 12306 intra-atom interactions NBONDS: found 12233 intra-atom interactions NBONDS: found 12220 intra-atom interactions NBONDS: found 12125 intra-atom interactions NBONDS: found 12165 intra-atom interactions NBONDS: found 12123 intra-atom interactions NBONDS: found 12134 intra-atom interactions NBONDS: found 12062 intra-atom interactions NBONDS: found 12022 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28575.014 E(kin)=6635.603 temperature=3288.220 | | Etotal =21939.412 grad(E)=64.156 E(BOND)=2581.106 E(ANGL)=4906.871 | | E(DIHE)=0.000 E(IMPR)=5031.691 E(VDW )=454.495 E(CDIH)=1359.508 | | E(NOE )=7517.406 E(PLAN)=88.335 | ------------------------------------------------------------------------------- NBONDS: found 11921 intra-atom interactions NBONDS: found 11863 intra-atom interactions NBONDS: found 11805 intra-atom interactions NBONDS: found 11732 intra-atom interactions NBONDS: found 11730 intra-atom interactions NBONDS: found 11656 intra-atom interactions NBONDS: found 11649 intra-atom interactions NBONDS: found 11631 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11619 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27583.893 E(kin)=6180.672 temperature=3062.782 | | Etotal =21403.221 grad(E)=62.877 E(BOND)=2432.223 E(ANGL)=4868.866 | | E(DIHE)=0.000 E(IMPR)=5240.548 E(VDW )=381.691 E(CDIH)=1363.822 | | E(NOE )=6996.707 E(PLAN)=119.363 | ------------------------------------------------------------------------------- NBONDS: found 11623 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11463 intra-atom interactions NBONDS: found 11410 intra-atom interactions NBONDS: found 11351 intra-atom interactions NBONDS: found 11301 intra-atom interactions NBONDS: found 11280 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11316 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26711.026 E(kin)=6591.186 temperature=3266.209 | | Etotal =20119.840 grad(E)=64.693 E(BOND)=2413.021 E(ANGL)=4579.768 | | E(DIHE)=0.000 E(IMPR)=4820.192 E(VDW )=476.709 E(CDIH)=1366.898 | | E(NOE )=6354.407 E(PLAN)=108.845 | ------------------------------------------------------------------------------- NBONDS: found 11338 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11240 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11231 intra-atom interactions NBONDS: found 11244 intra-atom interactions NBONDS: found 11259 intra-atom interactions NBONDS: found 11264 intra-atom interactions NBONDS: found 11329 intra-atom interactions NBONDS: found 11394 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26319.446 E(kin)=6101.124 temperature=3023.363 | | Etotal =20218.322 grad(E)=66.116 E(BOND)=2647.986 E(ANGL)=4651.392 | | E(DIHE)=0.000 E(IMPR)=4890.544 E(VDW )=491.471 E(CDIH)=1424.168 | | E(NOE )=5993.274 E(PLAN)=119.487 | ------------------------------------------------------------------------------- NBONDS: found 11438 intra-atom interactions NBONDS: found 11460 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11663 intra-atom interactions NBONDS: found 11689 intra-atom interactions NBONDS: found 11743 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11695 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25778.035 E(kin)=6386.752 temperature=3164.904 | | Etotal =19391.283 grad(E)=66.278 E(BOND)=2441.018 E(ANGL)=4410.388 | | E(DIHE)=0.000 E(IMPR)=4435.384 E(VDW )=517.138 E(CDIH)=1386.569 | | E(NOE )=6056.075 E(PLAN)=144.711 | ------------------------------------------------------------------------------- NBONDS: found 11722 intra-atom interactions NBONDS: found 11746 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11794 intra-atom interactions NBONDS: found 11802 intra-atom interactions NBONDS: found 11760 intra-atom interactions NBONDS: found 11674 intra-atom interactions NBONDS: found 11587 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25082.000 E(kin)=6281.940 temperature=3112.965 | | Etotal =18800.060 grad(E)=61.080 E(BOND)=2484.920 E(ANGL)=4371.159 | | E(DIHE)=0.000 E(IMPR)=4528.032 E(VDW )=422.444 E(CDIH)=1126.959 | | E(NOE )=5750.728 E(PLAN)=115.820 | ------------------------------------------------------------------------------- NBONDS: found 11586 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11483 intra-atom interactions NBONDS: found 11399 intra-atom interactions NBONDS: found 11372 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 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] : -0.00001 0.00000 0.00000 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] : -0.00001 0.00000 0.00000 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 11365 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36206.765 E(kin)=6215.703 temperature=3080.142 | | Etotal =29991.062 grad(E)=119.358 E(BOND)=4765.980 E(ANGL)=8997.167 | | E(DIHE)=0.000 E(IMPR)=8783.291 E(VDW )=310.611 E(CDIH)=1102.780 | | E(NOE )=5912.781 E(PLAN)=118.452 | ------------------------------------------------------------------------------- NBONDS: found 11370 intra-atom interactions NBONDS: found 11404 intra-atom interactions NBONDS: found 11377 intra-atom interactions NBONDS: found 11357 intra-atom interactions NBONDS: found 11405 intra-atom interactions NBONDS: found 11401 intra-atom interactions NBONDS: found 11426 intra-atom interactions NBONDS: found 11426 intra-atom interactions NBONDS: found 11416 intra-atom interactions NBONDS: found 11371 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31997.722 E(kin)=6417.304 temperature=3180.044 | | Etotal =25580.418 grad(E)=97.031 E(BOND)=3000.881 E(ANGL)=5888.414 | | E(DIHE)=0.000 E(IMPR)=7790.800 E(VDW )=564.956 E(CDIH)=1190.283 | | E(NOE )=6977.102 E(PLAN)=167.982 | ------------------------------------------------------------------------------- NBONDS: found 11363 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11327 intra-atom interactions NBONDS: found 11353 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11378 intra-atom interactions NBONDS: found 11362 intra-atom interactions NBONDS: found 11332 intra-atom interactions NBONDS: found 11319 intra-atom interactions NBONDS: found 11317 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30465.940 E(kin)=6163.455 temperature=3054.251 | | Etotal =24302.486 grad(E)=94.469 E(BOND)=2823.294 E(ANGL)=5142.573 | | E(DIHE)=0.000 E(IMPR)=7281.999 E(VDW )=512.774 E(CDIH)=1097.269 | | E(NOE )=7241.285 E(PLAN)=203.291 | ------------------------------------------------------------------------------- NBONDS: found 11266 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11270 intra-atom interactions NBONDS: found 11295 intra-atom interactions NBONDS: found 11304 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11377 intra-atom interactions NBONDS: found 11339 intra-atom interactions NBONDS: found 11380 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30116.180 E(kin)=6247.108 temperature=3095.704 | | Etotal =23869.073 grad(E)=90.866 E(BOND)=2963.662 E(ANGL)=4785.803 | | E(DIHE)=0.000 E(IMPR)=7654.064 E(VDW )=390.483 E(CDIH)=1044.490 | | E(NOE )=6902.840 E(PLAN)=127.730 | ------------------------------------------------------------------------------- NBONDS: found 11380 intra-atom interactions NBONDS: found 11343 intra-atom interactions NBONDS: found 11287 intra-atom interactions NBONDS: found 11270 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11252 intra-atom interactions NBONDS: found 11215 intra-atom interactions NBONDS: found 11145 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30113.784 E(kin)=5894.217 temperature=2920.832 | | Etotal =24219.568 grad(E)=91.772 E(BOND)=2775.711 E(ANGL)=5255.061 | | E(DIHE)=0.000 E(IMPR)=7412.683 E(VDW )=416.217 E(CDIH)=1026.446 | | E(NOE )=7168.558 E(PLAN)=164.892 | ------------------------------------------------------------------------------- NBONDS: found 11161 intra-atom interactions NBONDS: found 11171 intra-atom interactions NBONDS: found 11117 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11139 intra-atom interactions NBONDS: found 11215 intra-atom interactions NBONDS: found 11282 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30194.491 E(kin)=6143.264 temperature=3044.245 | | Etotal =24051.227 grad(E)=91.440 E(BOND)=2518.000 E(ANGL)=5255.807 | | E(DIHE)=0.000 E(IMPR)=7486.576 E(VDW )=477.790 E(CDIH)=1098.056 | | E(NOE )=7044.228 E(PLAN)=170.771 | ------------------------------------------------------------------------------- NBONDS: found 11356 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11476 intra-atom interactions NBONDS: found 11447 intra-atom interactions NBONDS: found 11475 intra-atom interactions NBONDS: found 11494 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11468 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29908.796 E(kin)=6193.953 temperature=3069.364 | | Etotal =23714.843 grad(E)=90.682 E(BOND)=2597.018 E(ANGL)=5418.969 | | E(DIHE)=0.000 E(IMPR)=7285.763 E(VDW )=415.138 E(CDIH)=1040.609 | | E(NOE )=6790.330 E(PLAN)=167.015 | ------------------------------------------------------------------------------- NBONDS: found 11448 intra-atom interactions NBONDS: found 11427 intra-atom interactions NBONDS: found 11456 intra-atom interactions NBONDS: found 11440 intra-atom interactions NBONDS: found 11422 intra-atom interactions NBONDS: found 11457 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11461 intra-atom interactions NBONDS: found 11419 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29797.471 E(kin)=5989.641 temperature=2968.118 | | Etotal =23807.830 grad(E)=90.686 E(BOND)=2957.880 E(ANGL)=4968.695 | | E(DIHE)=0.000 E(IMPR)=7442.835 E(VDW )=398.130 E(CDIH)=1041.151 | | E(NOE )=6833.178 E(PLAN)=165.963 | ------------------------------------------------------------------------------- NBONDS: found 11389 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11440 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 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] : -0.00001 0.00000 0.00000 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] : -0.00001 0.00000 0.00000 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 11450 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37210.683 E(kin)=5980.112 temperature=2963.397 | | Etotal =31230.571 grad(E)=105.998 E(BOND)=2729.596 E(ANGL)=5320.658 | | E(DIHE)=0.000 E(IMPR)=14993.196 E(VDW )=331.553 E(CDIH)=1082.459 | | E(NOE )=6614.184 E(PLAN)=158.926 | ------------------------------------------------------------------------------- NBONDS: found 11481 intra-atom interactions NBONDS: found 11546 intra-atom interactions NBONDS: found 11592 intra-atom interactions NBONDS: found 11594 intra-atom interactions NBONDS: found 11633 intra-atom interactions NBONDS: found 11670 intra-atom interactions NBONDS: found 11728 intra-atom interactions NBONDS: found 11789 intra-atom interactions NBONDS: found 11814 intra-atom interactions NBONDS: found 11870 intra-atom interactions NBONDS: found 11944 intra-atom interactions NBONDS: found 11972 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33549.384 E(kin)=7062.128 temperature=3499.581 | | Etotal =26487.256 grad(E)=94.852 E(BOND)=3428.083 E(ANGL)=6853.087 | | E(DIHE)=0.000 E(IMPR)=5868.752 E(VDW )=409.372 E(CDIH)=1572.876 | | E(NOE )=8161.575 E(PLAN)=193.510 | ------------------------------------------------------------------------------- NBONDS: found 12027 intra-atom interactions NBONDS: found 12081 intra-atom interactions NBONDS: found 12155 intra-atom interactions NBONDS: found 12169 intra-atom interactions NBONDS: found 12171 intra-atom interactions NBONDS: found 12200 intra-atom interactions NBONDS: found 12245 intra-atom interactions NBONDS: found 12317 intra-atom interactions NBONDS: found 12371 intra-atom interactions NBONDS: found 12372 intra-atom interactions NBONDS: found 12388 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30851.842 E(kin)=6540.385 temperature=3241.035 | | Etotal =24311.457 grad(E)=92.932 E(BOND)=3262.766 E(ANGL)=6530.101 | | E(DIHE)=0.000 E(IMPR)=4478.093 E(VDW )=438.920 E(CDIH)=1504.859 | | E(NOE )=7867.859 E(PLAN)=228.859 | ------------------------------------------------------------------------------- NBONDS: found 12445 intra-atom interactions NBONDS: found 12468 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12493 intra-atom interactions NBONDS: found 12530 intra-atom interactions NBONDS: found 12548 intra-atom interactions NBONDS: found 12591 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12663 intra-atom interactions NBONDS: found 12655 intra-atom interactions NBONDS: found 12694 intra-atom interactions NBONDS: found 12713 intra-atom interactions NBONDS: found 12710 intra-atom interactions NBONDS: found 12721 intra-atom interactions NBONDS: found 12736 intra-atom interactions NBONDS: found 12761 intra-atom interactions NBONDS: found 12784 intra-atom interactions NBONDS: found 12762 intra-atom interactions NBONDS: found 12787 intra-atom interactions NBONDS: found 12774 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32910.992 E(kin)=8503.277 temperature=4213.731 | | Etotal =24407.715 grad(E)=112.167 E(BOND)=4106.440 E(ANGL)=6649.693 | | E(DIHE)=0.000 E(IMPR)=3511.179 E(VDW )=443.798 E(CDIH)=1828.133 | | E(NOE )=7678.068 E(PLAN)=190.405 | ------------------------------------------------------------------------------- NBONDS: found 12757 intra-atom interactions NBONDS: found 12772 intra-atom interactions NBONDS: found 12801 intra-atom interactions NBONDS: found 12864 intra-atom interactions NBONDS: found 12866 intra-atom interactions NBONDS: found 12907 intra-atom interactions NBONDS: found 12962 intra-atom interactions NBONDS: found 12944 intra-atom interactions NBONDS: found 13006 intra-atom interactions NBONDS: found 12995 intra-atom interactions NBONDS: found 12984 intra-atom interactions NBONDS: found 12979 intra-atom interactions NBONDS: found 12970 intra-atom interactions NBONDS: found 12977 intra-atom interactions NBONDS: found 13017 intra-atom interactions NBONDS: found 13022 intra-atom interactions NBONDS: found 13056 intra-atom interactions NBONDS: found 13069 intra-atom interactions NBONDS: found 13040 intra-atom interactions NBONDS: found 13055 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30877.057 E(kin)=7792.226 temperature=3861.375 | | Etotal =23084.832 grad(E)=105.064 E(BOND)=2912.604 E(ANGL)=6622.468 | | E(DIHE)=0.000 E(IMPR)=2653.013 E(VDW )=462.057 E(CDIH)=2029.285 | | E(NOE )=8185.377 E(PLAN)=220.027 | ------------------------------------------------------------------------------- NBONDS: found 13023 intra-atom interactions NBONDS: found 13007 intra-atom interactions NBONDS: found 12983 intra-atom interactions NBONDS: found 13037 intra-atom interactions NBONDS: found 13058 intra-atom interactions NBONDS: found 13075 intra-atom interactions NBONDS: found 13094 intra-atom interactions NBONDS: found 13105 intra-atom interactions NBONDS: found 13128 intra-atom interactions NBONDS: found 13183 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13293 intra-atom interactions NBONDS: found 13358 intra-atom interactions NBONDS: found 13408 intra-atom interactions NBONDS: found 13422 intra-atom interactions NBONDS: found 13465 intra-atom interactions NBONDS: found 13527 intra-atom interactions NBONDS: found 13548 intra-atom interactions NBONDS: found 13594 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28357.481 E(kin)=6747.452 temperature=3343.646 | | Etotal =21610.029 grad(E)=96.148 E(BOND)=3241.191 E(ANGL)=5730.453 | | E(DIHE)=0.000 E(IMPR)=2128.431 E(VDW )=485.997 E(CDIH)=1655.544 | | E(NOE )=8129.451 E(PLAN)=238.963 | ------------------------------------------------------------------------------- NBONDS: found 13639 intra-atom interactions NBONDS: found 13643 intra-atom interactions NBONDS: found 13697 intra-atom interactions NBONDS: found 13736 intra-atom interactions NBONDS: found 13766 intra-atom interactions NBONDS: found 13803 intra-atom interactions NBONDS: found 13831 intra-atom interactions NBONDS: found 13879 intra-atom interactions NBONDS: found 13933 intra-atom interactions NBONDS: found 13960 intra-atom interactions NBONDS: found 13954 intra-atom interactions NBONDS: found 13979 intra-atom interactions NBONDS: found 14011 intra-atom interactions NBONDS: found 14059 intra-atom interactions NBONDS: found 14047 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27611.470 E(kin)=5838.325 temperature=2893.135 | | Etotal =21773.144 grad(E)=105.991 E(BOND)=3205.875 E(ANGL)=6251.346 | | E(DIHE)=0.000 E(IMPR)=2176.715 E(VDW )=500.318 E(CDIH)=1586.881 | | E(NOE )=7766.854 E(PLAN)=285.155 | ------------------------------------------------------------------------------- NBONDS: found 14021 intra-atom interactions NBONDS: found 14029 intra-atom interactions NBONDS: found 14012 intra-atom interactions NBONDS: found 14016 intra-atom interactions NBONDS: found 14009 intra-atom interactions NBONDS: found 13998 intra-atom interactions NBONDS: found 13989 intra-atom interactions NBONDS: found 13982 intra-atom interactions NBONDS: found 13972 intra-atom interactions NBONDS: found 13942 intra-atom interactions NBONDS: found 13934 intra-atom interactions NBONDS: found 13909 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13901 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27414.690 E(kin)=6088.548 temperature=3017.131 | | Etotal =21326.142 grad(E)=103.298 E(BOND)=3170.504 E(ANGL)=5836.793 | | E(DIHE)=0.000 E(IMPR)=2022.109 E(VDW )=486.384 E(CDIH)=1565.251 | | E(NOE )=7937.953 E(PLAN)=307.149 | ------------------------------------------------------------------------------- NBONDS: found 13942 intra-atom interactions NBONDS: found 14018 intra-atom interactions NBONDS: found 14005 intra-atom interactions NBONDS: found 14054 intra-atom interactions NBONDS: found 14051 intra-atom interactions NBONDS: found 14142 intra-atom interactions NBONDS: found 14159 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 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] : -0.00001 0.00000 0.00000 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] : -0.00001 0.00000 0.00000 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 12872 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37543.671 E(kin)=6260.154 temperature=3102.169 | | Etotal =31283.517 grad(E)=201.177 E(BOND)=5635.344 E(ANGL)=11086.156 | | E(DIHE)=0.000 E(IMPR)=4483.788 E(VDW )=94.485 E(CDIH)=1334.152 | | E(NOE )=8385.452 E(PLAN)=264.141 | ------------------------------------------------------------------------------- NBONDS: found 12868 intra-atom interactions NBONDS: found 12920 intra-atom interactions NBONDS: found 12949 intra-atom interactions NBONDS: found 13011 intra-atom interactions NBONDS: found 13037 intra-atom interactions NBONDS: found 13057 intra-atom interactions NBONDS: found 13060 intra-atom interactions NBONDS: found 13063 intra-atom interactions NBONDS: found 13133 intra-atom interactions NBONDS: found 13140 intra-atom interactions NBONDS: found 13160 intra-atom interactions NBONDS: found 13267 intra-atom interactions NBONDS: found 13352 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31721.028 E(kin)=6744.695 temperature=3342.279 | | Etotal =24976.334 grad(E)=145.476 E(BOND)=3232.773 E(ANGL)=7300.452 | | E(DIHE)=0.000 E(IMPR)=1849.646 E(VDW )=103.170 E(CDIH)=1819.073 | | E(NOE )=10399.848 E(PLAN)=271.371 | ------------------------------------------------------------------------------- NBONDS: found 13410 intra-atom interactions NBONDS: found 13439 intra-atom interactions NBONDS: found 13407 intra-atom interactions NBONDS: found 13341 intra-atom interactions NBONDS: found 13364 intra-atom interactions NBONDS: found 13371 intra-atom interactions NBONDS: found 13442 intra-atom interactions NBONDS: found 13458 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13518 intra-atom interactions NBONDS: found 13498 intra-atom interactions NBONDS: found 13528 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30686.039 E(kin)=6285.285 temperature=3114.623 | | Etotal =24400.754 grad(E)=134.545 E(BOND)=3036.280 E(ANGL)=6847.249 | | E(DIHE)=0.000 E(IMPR)=1821.127 E(VDW )=108.107 E(CDIH)=1739.518 | | E(NOE )=10589.055 E(PLAN)=259.419 | ------------------------------------------------------------------------------- NBONDS: found 13550 intra-atom interactions NBONDS: found 13580 intra-atom interactions NBONDS: found 13633 intra-atom interactions NBONDS: found 13705 intra-atom interactions NBONDS: found 13742 intra-atom interactions NBONDS: found 13748 intra-atom interactions NBONDS: found 13754 intra-atom interactions NBONDS: found 13863 intra-atom interactions NBONDS: found 13939 intra-atom interactions NBONDS: found 13999 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30281.437 E(kin)=5981.220 temperature=2963.946 | | Etotal =24300.217 grad(E)=131.031 E(BOND)=2839.943 E(ANGL)=6853.245 | | E(DIHE)=0.000 E(IMPR)=1960.675 E(VDW )=115.082 E(CDIH)=1524.217 | | E(NOE )=10760.642 E(PLAN)=246.414 | ------------------------------------------------------------------------------- NBONDS: found 14076 intra-atom interactions NBONDS: found 14112 intra-atom interactions NBONDS: found 14195 intra-atom interactions NBONDS: found 14279 intra-atom interactions NBONDS: found 14373 intra-atom interactions NBONDS: found 14532 intra-atom interactions NBONDS: found 14598 intra-atom interactions NBONDS: found 14719 intra-atom interactions NBONDS: found 14819 intra-atom interactions NBONDS: found 14971 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29518.489 E(kin)=6296.621 temperature=3120.240 | | Etotal =23221.868 grad(E)=124.320 E(BOND)=2820.644 E(ANGL)=6195.376 | | E(DIHE)=0.000 E(IMPR)=1890.090 E(VDW )=134.519 E(CDIH)=1696.328 | | E(NOE )=10207.274 E(PLAN)=277.637 | ------------------------------------------------------------------------------- NBONDS: found 15129 intra-atom interactions NBONDS: found 15237 intra-atom interactions NBONDS: found 15325 intra-atom interactions NBONDS: found 15467 intra-atom interactions NBONDS: found 15520 intra-atom interactions NBONDS: found 15571 intra-atom interactions NBONDS: found 15634 intra-atom interactions NBONDS: found 15709 intra-atom interactions NBONDS: found 15792 intra-atom interactions NBONDS: found 15817 intra-atom interactions NBONDS: found 15865 intra-atom interactions NBONDS: found 15904 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28932.829 E(kin)=6025.409 temperature=2985.843 | | Etotal =22907.420 grad(E)=123.887 E(BOND)=2760.786 E(ANGL)=6165.678 | | E(DIHE)=0.000 E(IMPR)=2359.298 E(VDW )=152.120 E(CDIH)=1660.993 | | E(NOE )=9515.395 E(PLAN)=293.151 | ------------------------------------------------------------------------------- NBONDS: found 15930 intra-atom interactions NBONDS: found 15964 intra-atom interactions NBONDS: found 16009 intra-atom interactions NBONDS: found 16053 intra-atom interactions NBONDS: found 16138 intra-atom interactions NBONDS: found 16192 intra-atom interactions NBONDS: found 16293 intra-atom interactions NBONDS: found 16391 intra-atom interactions NBONDS: found 16434 intra-atom interactions NBONDS: found 16449 intra-atom interactions NBONDS: found 16455 intra-atom interactions NBONDS: found 16509 intra-atom interactions NBONDS: found 16591 intra-atom interactions NBONDS: found 16631 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28555.955 E(kin)=5943.284 temperature=2945.147 | | Etotal =22612.670 grad(E)=128.554 E(BOND)=2671.820 E(ANGL)=6478.741 | | E(DIHE)=0.000 E(IMPR)=2082.882 E(VDW )=162.088 E(CDIH)=1623.365 | | E(NOE )=9339.023 E(PLAN)=254.751 | ------------------------------------------------------------------------------- NBONDS: found 16649 intra-atom interactions NBONDS: found 16690 intra-atom interactions NBONDS: found 16777 intra-atom interactions NBONDS: found 16871 intra-atom interactions NBONDS: found 16978 intra-atom interactions NBONDS: found 17137 intra-atom interactions NBONDS: found 17209 intra-atom interactions NBONDS: found 17341 intra-atom interactions NBONDS: found 17398 intra-atom interactions NBONDS: found 17453 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28516.162 E(kin)=6387.180 temperature=3165.116 | | Etotal =22128.982 grad(E)=108.827 E(BOND)=2563.684 E(ANGL)=5523.620 | | E(DIHE)=0.000 E(IMPR)=1853.196 E(VDW )=176.023 E(CDIH)=1633.755 | | E(NOE )=10010.142 E(PLAN)=368.563 | ------------------------------------------------------------------------------- NBONDS: found 17483 intra-atom interactions NBONDS: found 17498 intra-atom interactions NBONDS: found 17517 intra-atom interactions NBONDS: found 17553 intra-atom interactions NBONDS: found 17546 intra-atom interactions NBONDS: found 17555 intra-atom interactions NBONDS: found 17602 intra-atom interactions NBONDS: found 17661 intra-atom interactions NBONDS: found 17660 intra-atom interactions NBONDS: found 17757 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=28467.579 E(kin)=5800.924 temperature=2874.601 | | Etotal =22666.655 grad(E)=120.838 E(BOND)=2758.030 E(ANGL)=6019.765 | | E(DIHE)=0.000 E(IMPR)=2060.047 E(VDW )=189.555 E(CDIH)=1516.699 | | E(NOE )=9775.194 E(PLAN)=347.365 | ------------------------------------------------------------------------------- NBONDS: found 17769 intra-atom interactions NBONDS: found 17743 intra-atom interactions NBONDS: found 17717 intra-atom interactions NBONDS: found 17776 intra-atom interactions NBONDS: found 17816 intra-atom interactions NBONDS: found 17884 intra-atom interactions NBONDS: found 17949 intra-atom interactions NBONDS: found 17979 intra-atom interactions NBONDS: found 18134 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=28816.528 E(kin)=6104.457 temperature=3025.015 | | Etotal =22712.071 grad(E)=119.457 E(BOND)=3037.862 E(ANGL)=5826.487 | | E(DIHE)=0.000 E(IMPR)=2126.367 E(VDW )=191.176 E(CDIH)=1554.123 | | E(NOE )=9630.719 E(PLAN)=345.337 | ------------------------------------------------------------------------------- NBONDS: found 18195 intra-atom interactions NBONDS: found 18295 intra-atom interactions NBONDS: found 18413 intra-atom interactions NBONDS: found 18502 intra-atom interactions NBONDS: found 18622 intra-atom interactions NBONDS: found 18702 intra-atom interactions NBONDS: found 18837 intra-atom interactions NBONDS: found 18915 intra-atom interactions NBONDS: found 19060 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=28884.625 E(kin)=5856.773 temperature=2902.277 | | Etotal =23027.852 grad(E)=125.291 E(BOND)=2749.135 E(ANGL)=5886.419 | | E(DIHE)=0.000 E(IMPR)=1941.552 E(VDW )=209.432 E(CDIH)=1585.188 | | E(NOE )=10293.822 E(PLAN)=362.305 | ------------------------------------------------------------------------------- NBONDS: found 19164 intra-atom interactions NBONDS: found 19236 intra-atom interactions NBONDS: found 19233 intra-atom interactions NBONDS: found 19276 intra-atom interactions NBONDS: found 19212 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19170 intra-atom interactions NBONDS: found 19202 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=29074.124 E(kin)=6307.436 temperature=3125.599 | | Etotal =22766.689 grad(E)=124.760 E(BOND)=2583.492 E(ANGL)=5970.517 | | E(DIHE)=0.000 E(IMPR)=2080.644 E(VDW )=208.593 E(CDIH)=1509.445 | | E(NOE )=10047.930 E(PLAN)=366.067 | ------------------------------------------------------------------------------- NBONDS: found 19258 intra-atom interactions NBONDS: found 19295 intra-atom interactions NBONDS: found 19342 intra-atom interactions NBONDS: found 19452 intra-atom interactions NBONDS: found 19483 intra-atom interactions NBONDS: found 19555 intra-atom interactions NBONDS: found 19569 intra-atom interactions NBONDS: found 19672 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=28780.727 E(kin)=6045.831 temperature=2995.963 | | Etotal =22734.896 grad(E)=123.755 E(BOND)=2955.659 E(ANGL)=6100.910 | | E(DIHE)=0.000 E(IMPR)=2077.792 E(VDW )=223.197 E(CDIH)=1506.729 | | E(NOE )=9476.080 E(PLAN)=394.529 | ------------------------------------------------------------------------------- NBONDS: found 19772 intra-atom interactions NBONDS: found 19869 intra-atom interactions NBONDS: found 19930 intra-atom interactions NBONDS: found 19933 intra-atom interactions NBONDS: found 20002 intra-atom interactions NBONDS: found 19998 intra-atom interactions NBONDS: found 20086 intra-atom interactions NBONDS: found 20135 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=28958.803 E(kin)=6142.801 temperature=3044.016 | | Etotal =22816.003 grad(E)=124.212 E(BOND)=2837.327 E(ANGL)=6076.362 | | E(DIHE)=0.000 E(IMPR)=2086.300 E(VDW )=227.297 E(CDIH)=1642.791 | | E(NOE )=9638.113 E(PLAN)=307.812 | ------------------------------------------------------------------------------- NBONDS: found 20134 intra-atom interactions NBONDS: found 20162 intra-atom interactions NBONDS: found 20156 intra-atom interactions NBONDS: found 20126 intra-atom interactions NBONDS: found 20168 intra-atom interactions NBONDS: found 20117 intra-atom interactions NBONDS: found 20229 intra-atom interactions NBONDS: found 20335 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28751.798 E(kin)=5959.026 temperature=2952.948 | | Etotal =22792.772 grad(E)=121.666 E(BOND)=2748.215 E(ANGL)=6346.469 | | E(DIHE)=0.000 E(IMPR)=1837.954 E(VDW )=221.686 E(CDIH)=1502.846 | | E(NOE )=9816.057 E(PLAN)=319.544 | ------------------------------------------------------------------------------- NBONDS: found 20434 intra-atom interactions NBONDS: found 20490 intra-atom interactions NBONDS: found 20518 intra-atom interactions NBONDS: found 20588 intra-atom interactions NBONDS: found 20682 intra-atom interactions NBONDS: found 20856 intra-atom interactions NBONDS: found 20938 intra-atom interactions NBONDS: found 21067 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28599.382 E(kin)=6090.566 temperature=3018.131 | | Etotal =22508.816 grad(E)=122.838 E(BOND)=2873.933 E(ANGL)=5406.735 | | E(DIHE)=0.000 E(IMPR)=2009.419 E(VDW )=231.811 E(CDIH)=1685.444 | | E(NOE )=9950.960 E(PLAN)=350.513 | ------------------------------------------------------------------------------- NBONDS: found 21217 intra-atom interactions NBONDS: found 21401 intra-atom interactions NBONDS: found 21422 intra-atom interactions NBONDS: found 21512 intra-atom interactions NBONDS: found 21596 intra-atom interactions NBONDS: found 21569 intra-atom interactions NBONDS: found 21719 intra-atom interactions NBONDS: found 21855 intra-atom interactions NBONDS: found 21852 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=28738.533 E(kin)=5969.034 temperature=2957.907 | | Etotal =22769.499 grad(E)=126.555 E(BOND)=2803.068 E(ANGL)=6100.829 | | E(DIHE)=0.000 E(IMPR)=2008.303 E(VDW )=243.793 E(CDIH)=1610.046 | | E(NOE )=9731.547 E(PLAN)=271.913 | ------------------------------------------------------------------------------- NBONDS: found 21915 intra-atom interactions NBONDS: found 21871 intra-atom interactions NBONDS: found 21902 intra-atom interactions NBONDS: found 21927 intra-atom interactions NBONDS: found 21921 intra-atom interactions NBONDS: found 21929 intra-atom interactions NBONDS: found 21989 intra-atom interactions NBONDS: found 22093 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=28671.858 E(kin)=5730.575 temperature=2839.741 | | Etotal =22941.282 grad(E)=128.787 E(BOND)=2870.573 E(ANGL)=6444.656 | | E(DIHE)=0.000 E(IMPR)=2032.344 E(VDW )=249.767 E(CDIH)=1546.051 | | E(NOE )=9501.550 E(PLAN)=296.341 | ------------------------------------------------------------------------------- NBONDS: found 22188 intra-atom interactions NBONDS: found 22243 intra-atom interactions NBONDS: found 22312 intra-atom interactions NBONDS: found 22373 intra-atom interactions NBONDS: found 22433 intra-atom interactions NBONDS: found 22540 intra-atom interactions NBONDS: found 22724 intra-atom interactions NBONDS: found 22798 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=28782.068 E(kin)=6159.236 temperature=3052.160 | | Etotal =22622.832 grad(E)=124.579 E(BOND)=2803.378 E(ANGL)=6038.267 | | E(DIHE)=0.000 E(IMPR)=1972.188 E(VDW )=265.586 E(CDIH)=1511.627 | | E(NOE )=9764.679 E(PLAN)=267.108 | ------------------------------------------------------------------------------- NBONDS: found 22828 intra-atom interactions NBONDS: found 22898 intra-atom interactions NBONDS: found 22908 intra-atom interactions NBONDS: found 22845 intra-atom interactions NBONDS: found 22732 intra-atom interactions NBONDS: found 22687 intra-atom interactions NBONDS: found 22671 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=28914.645 E(kin)=5981.733 temperature=2964.200 | | Etotal =22932.911 grad(E)=125.783 E(BOND)=2851.919 E(ANGL)=6410.614 | | E(DIHE)=0.000 E(IMPR)=2102.280 E(VDW )=273.131 E(CDIH)=1479.832 | | E(NOE )=9550.140 E(PLAN)=264.995 | ------------------------------------------------------------------------------- NBONDS: found 22741 intra-atom interactions NBONDS: found 22607 intra-atom interactions NBONDS: found 22400 intra-atom interactions NBONDS: found 22305 intra-atom interactions NBONDS: found 22187 intra-atom interactions NBONDS: found 22092 intra-atom interactions NBONDS: found 21969 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=28916.973 E(kin)=6148.528 temperature=3046.854 | | Etotal =22768.445 grad(E)=127.013 E(BOND)=3039.132 E(ANGL)=6176.675 | | E(DIHE)=0.000 E(IMPR)=1991.978 E(VDW )=263.029 E(CDIH)=1656.666 | | E(NOE )=9333.443 E(PLAN)=307.522 | ------------------------------------------------------------------------------- NBONDS: found 21812 intra-atom interactions NBONDS: found 21730 intra-atom interactions NBONDS: found 21697 intra-atom interactions NBONDS: found 21715 intra-atom interactions NBONDS: found 21655 intra-atom interactions NBONDS: found 21474 intra-atom interactions NBONDS: found 21361 intra-atom interactions NBONDS: found 21269 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=28842.063 E(kin)=6084.516 temperature=3015.133 | | Etotal =22757.547 grad(E)=124.088 E(BOND)=2929.326 E(ANGL)=6070.071 | | E(DIHE)=0.000 E(IMPR)=2028.102 E(VDW )=249.827 E(CDIH)=1491.891 | | E(NOE )=9718.163 E(PLAN)=270.166 | ------------------------------------------------------------------------------- NBONDS: found 21259 intra-atom interactions NBONDS: found 21180 intra-atom interactions NBONDS: found 21104 intra-atom interactions NBONDS: found 21039 intra-atom interactions NBONDS: found 21017 intra-atom interactions NBONDS: found 21067 intra-atom interactions NBONDS: found 20941 intra-atom interactions NBONDS: found 20908 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=28987.941 E(kin)=6177.571 temperature=3061.246 | | Etotal =22810.370 grad(E)=126.126 E(BOND)=2546.026 E(ANGL)=6279.659 | | E(DIHE)=0.000 E(IMPR)=2007.096 E(VDW )=242.954 E(CDIH)=1507.390 | | E(NOE )=9899.278 E(PLAN)=327.967 | ------------------------------------------------------------------------------- NBONDS: found 20932 intra-atom interactions NBONDS: found 20880 intra-atom interactions NBONDS: found 20897 intra-atom interactions NBONDS: found 20858 intra-atom interactions NBONDS: found 20784 intra-atom interactions NBONDS: found 20781 intra-atom interactions NBONDS: found 20746 intra-atom interactions NBONDS: found 20661 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=28930.833 E(kin)=6006.060 temperature=2976.255 | | Etotal =22924.772 grad(E)=128.428 E(BOND)=3043.760 E(ANGL)=6348.699 | | E(DIHE)=0.000 E(IMPR)=1921.080 E(VDW )=235.163 E(CDIH)=1633.840 | | E(NOE )=9436.010 E(PLAN)=306.222 | ------------------------------------------------------------------------------- NBONDS: found 20635 intra-atom interactions NBONDS: found 20642 intra-atom interactions NBONDS: found 20641 intra-atom interactions NBONDS: found 20662 intra-atom interactions NBONDS: found 20730 intra-atom interactions NBONDS: found 21033 intra-atom interactions NBONDS: found 21197 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=28763.379 E(kin)=6125.559 temperature=3035.472 | | Etotal =22637.820 grad(E)=127.636 E(BOND)=2750.908 E(ANGL)=6205.270 | | E(DIHE)=0.000 E(IMPR)=1862.650 E(VDW )=248.122 E(CDIH)=1463.988 | | E(NOE )=9788.009 E(PLAN)=318.871 | ------------------------------------------------------------------------------- NBONDS: found 21205 intra-atom interactions NBONDS: found 21314 intra-atom interactions NBONDS: found 21428 intra-atom interactions NBONDS: found 21523 intra-atom interactions NBONDS: found 21492 intra-atom interactions NBONDS: found 21489 intra-atom interactions NBONDS: found 21502 intra-atom interactions NBONDS: found 21449 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=28862.492 E(kin)=6002.488 temperature=2974.485 | | Etotal =22860.004 grad(E)=125.378 E(BOND)=3108.573 E(ANGL)=5948.009 | | E(DIHE)=0.000 E(IMPR)=2022.130 E(VDW )=247.800 E(CDIH)=1583.700 | | E(NOE )=9666.406 E(PLAN)=283.385 | ------------------------------------------------------------------------------- NBONDS: found 21420 intra-atom interactions NBONDS: found 21419 intra-atom interactions NBONDS: found 21356 intra-atom interactions NBONDS: found 21352 intra-atom interactions NBONDS: found 21359 intra-atom interactions NBONDS: found 21397 intra-atom interactions NBONDS: found 21407 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=28632.378 E(kin)=5914.084 temperature=2930.677 | | Etotal =22718.294 grad(E)=128.176 E(BOND)=3038.954 E(ANGL)=6418.600 | | E(DIHE)=0.000 E(IMPR)=2032.123 E(VDW )=237.388 E(CDIH)=1533.988 | | E(NOE )=9166.011 E(PLAN)=291.231 | ------------------------------------------------------------------------------- NBONDS: found 21400 intra-atom interactions NBONDS: found 21399 intra-atom interactions NBONDS: found 21435 intra-atom interactions NBONDS: found 21540 intra-atom interactions NBONDS: found 21496 intra-atom interactions NBONDS: found 21454 intra-atom interactions NBONDS: found 21475 intra-atom interactions NBONDS: found 21520 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=28528.732 E(kin)=6050.278 temperature=2998.167 | | Etotal =22478.454 grad(E)=128.086 E(BOND)=2661.138 E(ANGL)=6158.149 | | E(DIHE)=0.000 E(IMPR)=2115.441 E(VDW )=234.557 E(CDIH)=1478.176 | | E(NOE )=9568.009 E(PLAN)=262.984 | ------------------------------------------------------------------------------- NBONDS: found 21584 intra-atom interactions NBONDS: found 21723 intra-atom interactions NBONDS: found 21773 intra-atom interactions NBONDS: found 21800 intra-atom interactions NBONDS: found 21757 intra-atom interactions NBONDS: found 21718 intra-atom interactions NBONDS: found 21742 intra-atom interactions NBONDS: found 21859 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=28574.029 E(kin)=6063.153 temperature=3004.547 | | Etotal =22510.876 grad(E)=125.274 E(BOND)=3111.807 E(ANGL)=5679.632 | | E(DIHE)=0.000 E(IMPR)=2211.859 E(VDW )=233.987 E(CDIH)=1656.896 | | E(NOE )=9308.934 E(PLAN)=307.762 | ------------------------------------------------------------------------------- NBONDS: found 21845 intra-atom interactions NBONDS: found 21850 intra-atom interactions NBONDS: found 21868 intra-atom interactions NBONDS: found 21897 intra-atom interactions NBONDS: found 21881 intra-atom interactions NBONDS: found 22018 intra-atom interactions NBONDS: found 22156 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=28760.374 E(kin)=5804.390 temperature=2876.319 | | Etotal =22955.984 grad(E)=129.865 E(BOND)=2767.220 E(ANGL)=6308.825 | | E(DIHE)=0.000 E(IMPR)=2234.896 E(VDW )=247.879 E(CDIH)=1617.267 | | E(NOE )=9457.619 E(PLAN)=322.278 | ------------------------------------------------------------------------------- NBONDS: found 22387 intra-atom interactions NBONDS: found 22485 intra-atom interactions NBONDS: found 22613 intra-atom interactions NBONDS: found 22689 intra-atom interactions NBONDS: found 22904 intra-atom interactions NBONDS: found 23086 intra-atom interactions NBONDS: found 23204 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=28808.896 E(kin)=5807.471 temperature=2877.845 | | Etotal =23001.426 grad(E)=129.691 E(BOND)=2932.642 E(ANGL)=6286.088 | | E(DIHE)=0.000 E(IMPR)=1972.855 E(VDW )=269.790 E(CDIH)=1569.037 | | E(NOE )=9643.681 E(PLAN)=327.332 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 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] : -0.00001 0.00000 0.00000 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] : -0.00001 0.00000 0.00000 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 23219 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=45596.275 E(kin)=5807.471 temperature=2877.845 | | Etotal =39788.805 grad(E)=323.961 E(BOND)=7331.606 E(ANGL)=15715.221 | | E(DIHE)=0.000 E(IMPR)=4932.138 E(VDW )=269.790 E(CDIH)=1569.037 | | E(NOE )=9643.681 E(PLAN)=327.332 | ------------------------------------------------------------------------------- NBONDS: found 23307 intra-atom interactions NBONDS: found 23411 intra-atom interactions NBONDS: found 23451 intra-atom interactions NBONDS: found 23582 intra-atom interactions NBONDS: found 23767 intra-atom interactions NBONDS: found 23983 intra-atom interactions NBONDS: found 24068 intra-atom interactions NBONDS: found 24143 intra-atom interactions NBONDS: found 24190 intra-atom interactions NBONDS: found 24205 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37273.958 E(kin)=6710.943 temperature=3325.554 | | Etotal =30563.015 grad(E)=211.151 E(BOND)=3135.088 E(ANGL)=8554.536 | | E(DIHE)=0.000 E(IMPR)=2199.503 E(VDW )=283.943 E(CDIH)=1774.377 | | E(NOE )=14226.237 E(PLAN)=389.332 | ------------------------------------------------------------------------------- NBONDS: found 24271 intra-atom interactions NBONDS: found 24365 intra-atom interactions NBONDS: found 24494 intra-atom interactions NBONDS: found 24673 intra-atom interactions NBONDS: found 24730 intra-atom interactions NBONDS: found 24708 intra-atom interactions NBONDS: found 24621 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=35976.821 E(kin)=6453.532 temperature=3197.996 | | Etotal =29523.290 grad(E)=191.369 E(BOND)=2740.919 E(ANGL)=8027.078 | | E(DIHE)=0.000 E(IMPR)=2219.995 E(VDW )=288.321 E(CDIH)=1649.050 | | E(NOE )=14211.439 E(PLAN)=386.487 | ------------------------------------------------------------------------------- NBONDS: found 24639 intra-atom interactions NBONDS: found 24566 intra-atom interactions NBONDS: found 24582 intra-atom interactions NBONDS: found 24705 intra-atom interactions NBONDS: found 24618 intra-atom interactions NBONDS: found 24497 intra-atom interactions NBONDS: found 24507 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35862.642 E(kin)=6014.615 temperature=2980.494 | | Etotal =29848.027 grad(E)=204.031 E(BOND)=2666.925 E(ANGL)=7917.536 | | E(DIHE)=0.000 E(IMPR)=1957.790 E(VDW )=281.281 E(CDIH)=1795.858 | | E(NOE )=14823.036 E(PLAN)=405.602 | ------------------------------------------------------------------------------- NBONDS: found 24504 intra-atom interactions NBONDS: found 24518 intra-atom interactions NBONDS: found 24476 intra-atom interactions NBONDS: found 24372 intra-atom interactions NBONDS: found 24353 intra-atom interactions NBONDS: found 24341 intra-atom interactions NBONDS: found 24308 intra-atom interactions NBONDS: found 24370 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=35763.943 E(kin)=6056.673 temperature=3001.336 | | Etotal =29707.271 grad(E)=200.259 E(BOND)=2437.779 E(ANGL)=7821.751 | | E(DIHE)=0.000 E(IMPR)=2157.889 E(VDW )=278.806 E(CDIH)=1748.171 | | E(NOE )=14883.407 E(PLAN)=379.467 | ------------------------------------------------------------------------------- NBONDS: found 24321 intra-atom interactions NBONDS: found 24441 intra-atom interactions NBONDS: found 24366 intra-atom interactions NBONDS: found 24400 intra-atom interactions NBONDS: found 24434 intra-atom interactions NBONDS: found 24635 intra-atom interactions NBONDS: found 24739 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=35632.546 E(kin)=6184.310 temperature=3064.585 | | Etotal =29448.236 grad(E)=192.337 E(BOND)=2807.001 E(ANGL)=8072.412 | | E(DIHE)=0.000 E(IMPR)=1593.431 E(VDW )=281.601 E(CDIH)=1631.832 | | E(NOE )=14642.957 E(PLAN)=419.001 | ------------------------------------------------------------------------------- NBONDS: found 24786 intra-atom interactions NBONDS: found 24851 intra-atom interactions NBONDS: found 24883 intra-atom interactions NBONDS: found 24855 intra-atom interactions NBONDS: found 24903 intra-atom interactions NBONDS: found 25025 intra-atom interactions NBONDS: found 25098 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=35551.731 E(kin)=5997.783 temperature=2972.153 | | Etotal =29553.949 grad(E)=205.622 E(BOND)=2817.896 E(ANGL)=7930.355 | | E(DIHE)=0.000 E(IMPR)=1975.765 E(VDW )=291.742 E(CDIH)=1641.178 | | E(NOE )=14484.356 E(PLAN)=412.657 | ------------------------------------------------------------------------------- NBONDS: found 25166 intra-atom interactions NBONDS: found 25279 intra-atom interactions NBONDS: found 25310 intra-atom interactions NBONDS: found 25227 intra-atom interactions NBONDS: found 25217 intra-atom interactions NBONDS: found 25216 intra-atom interactions NBONDS: found 25230 intra-atom interactions NBONDS: found 25093 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=35477.587 E(kin)=5974.464 temperature=2960.598 | | Etotal =29503.123 grad(E)=202.818 E(BOND)=2735.134 E(ANGL)=7911.673 | | E(DIHE)=0.000 E(IMPR)=2220.241 E(VDW )=293.621 E(CDIH)=1733.414 | | E(NOE )=14227.310 E(PLAN)=381.729 | ------------------------------------------------------------------------------- NBONDS: found 24933 intra-atom interactions NBONDS: found 24781 intra-atom interactions NBONDS: found 24676 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 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 21:28:03 created by user: COOR>ATOM 1 P GUA 1 11.273 4.501 9.228 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.886 3.010 8.417 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 = 2.8107 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8020 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1624 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9559 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8350 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9502 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9837 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1748 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5269 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7811 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.9504 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2666 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7745 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9307 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2714 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1502 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.4856 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8482 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4577 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0455 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8005 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 15556 intra-atom interactions NBONDS: found 15616 intra-atom interactions NBONDS: found 15724 intra-atom interactions NBONDS: found 15828 intra-atom interactions NBONDS: found 15897 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =106807.565 grad(E)=263.120 E(BOND)=10536.434 E(VDW )=12251.493 | | E(CDIH)=4085.614 E(NOE )=79310.965 E(PLAN)=623.060 | ------------------------------------------------------------------------------- NBONDS: found 15956 intra-atom interactions NBONDS: found 15975 intra-atom interactions NBONDS: found 16008 intra-atom interactions NBONDS: found 15949 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =59673.668 grad(E)=139.834 E(BOND)=3730.527 E(VDW )=8589.702 | | E(CDIH)=3017.421 E(NOE )=43970.755 E(PLAN)=365.264 | ------------------------------------------------------------------------------- NBONDS: found 15891 intra-atom interactions NBONDS: found 15774 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =41222.606 grad(E)=92.988 E(BOND)=2038.222 E(VDW )=6118.547 | | E(CDIH)=2469.044 E(NOE )=30311.480 E(PLAN)=285.313 | ------------------------------------------------------------------------------- NBONDS: found 15662 intra-atom interactions NBONDS: found 15601 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =31569.560 grad(E)=99.059 E(BOND)=1304.612 E(VDW )=4564.071 | | E(CDIH)=1968.010 E(NOE )=23435.910 E(PLAN)=296.956 | ------------------------------------------------------------------------------- NBONDS: found 15497 intra-atom interactions NBONDS: found 15359 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =25628.682 grad(E)=65.504 E(BOND)=916.212 E(VDW )=3265.289 | | E(CDIH)=1679.266 E(NOE )=19416.008 E(PLAN)=351.908 | ------------------------------------------------------------------------------- NBONDS: found 15212 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =20955.925 grad(E)=69.366 E(BOND)=942.095 E(VDW )=2184.935 | | E(CDIH)=1487.065 E(NOE )=16048.092 E(PLAN)=293.737 | ------------------------------------------------------------------------------- NBONDS: found 15073 intra-atom interactions NBONDS: found 14923 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =18092.673 grad(E)=51.466 E(BOND)=649.390 E(VDW )=1643.208 | | E(CDIH)=1688.496 E(NOE )=13882.231 E(PLAN)=229.349 | ------------------------------------------------------------------------------- NBONDS: found 14706 intra-atom interactions NBONDS: found 14867 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =16331.620 grad(E)=74.941 E(BOND)=710.510 E(VDW )=1458.161 | | E(CDIH)=1435.246 E(NOE )=12510.207 E(PLAN)=217.496 | ------------------------------------------------------------------------------- NBONDS: found 14798 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =14744.898 grad(E)=55.941 E(BOND)=521.382 E(VDW )=1328.786 | | E(CDIH)=1433.865 E(NOE )=11237.006 E(PLAN)=223.859 | ------------------------------------------------------------------------------- NBONDS: found 14687 intra-atom interactions NBONDS: found 14337 intra-atom interactions NBONDS: found 14678 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =13536.432 grad(E)=33.998 E(BOND)=332.162 E(VDW )=1152.148 | | E(CDIH)=1323.116 E(NOE )=10508.429 E(PLAN)=220.577 | ------------------------------------------------------------------------------- NBONDS: found 14580 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =13257.608 grad(E)=28.870 E(BOND)=295.952 E(VDW )=1031.986 | | E(CDIH)=1471.464 E(NOE )=10242.757 E(PLAN)=215.449 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =13067.984 grad(E)=28.415 E(BOND)=295.859 E(VDW )=1032.099 | | E(CDIH)=1281.496 E(NOE )=10243.076 E(PLAN)=215.455 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =13067.969 grad(E)=28.416 E(BOND)=295.862 E(VDW )=1032.095 | | E(CDIH)=1281.494 E(NOE )=10243.064 E(PLAN)=215.454 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =13067.969 grad(E)=28.416 E(BOND)=295.862 E(VDW )=1032.094 | | E(CDIH)=1281.494 E(NOE )=10243.064 E(PLAN)=215.454 | ------------------------------------------------------------------------------- %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 14573 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =101512.009 grad(E)=365.282 E(BOND)=11851.962 E(ANGL)=70043.916 | | E(VDW )=2282.275 E(CDIH)=2748.856 E(NOE )=14182.069 E(PLAN)=402.933 | ------------------------------------------------------------------------------- NBONDS: found 14479 intra-atom interactions NBONDS: found 14430 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =67921.328 grad(E)=152.301 E(BOND)=4365.563 E(ANGL)=39120.115 | | E(VDW )=3041.832 E(CDIH)=2958.209 E(NOE )=18017.599 E(PLAN)=418.008 | ------------------------------------------------------------------------------- NBONDS: found 14349 intra-atom interactions NBONDS: found 14206 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =56534.075 grad(E)=119.020 E(BOND)=2900.844 E(ANGL)=26250.334 | | E(VDW )=3838.357 E(CDIH)=3129.829 E(NOE )=20016.680 E(PLAN)=398.031 | ------------------------------------------------------------------------------- NBONDS: found 14136 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =49168.217 grad(E)=105.506 E(BOND)=2376.370 E(ANGL)=22303.917 | | E(VDW )=3316.369 E(CDIH)=3069.299 E(NOE )=17715.471 E(PLAN)=386.790 | ------------------------------------------------------------------------------- NBONDS: found 13989 intra-atom interactions NBONDS: found 13836 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =44762.448 grad(E)=82.464 E(BOND)=1942.326 E(ANGL)=20130.667 | | E(VDW )=2873.881 E(CDIH)=3090.960 E(NOE )=16337.677 E(PLAN)=386.937 | ------------------------------------------------------------------------------- NBONDS: found 13764 intra-atom interactions NBONDS: found 13606 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41584.739 grad(E)=76.262 E(BOND)=1690.154 E(ANGL)=17855.278 | | E(VDW )=2574.770 E(CDIH)=3012.620 E(NOE )=16065.053 E(PLAN)=386.863 | ------------------------------------------------------------------------------- NBONDS: found 13531 intra-atom interactions NBONDS: found 13460 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =38064.307 grad(E)=73.994 E(BOND)=1449.164 E(ANGL)=15297.614 | | E(VDW )=2298.184 E(CDIH)=2972.096 E(NOE )=15660.106 E(PLAN)=387.144 | ------------------------------------------------------------------------------- NBONDS: found 13364 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =35614.583 grad(E)=60.543 E(BOND)=1322.754 E(ANGL)=13980.603 | | E(VDW )=2115.414 E(CDIH)=3003.816 E(NOE )=14796.774 E(PLAN)=395.221 | ------------------------------------------------------------------------------- NBONDS: found 13273 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =33843.345 grad(E)=53.241 E(BOND)=1212.179 E(ANGL)=13144.585 | | E(VDW )=1934.805 E(CDIH)=3023.452 E(NOE )=14153.326 E(PLAN)=374.999 | ------------------------------------------------------------------------------- NBONDS: found 13177 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =32363.971 grad(E)=49.342 E(BOND)=1149.990 E(ANGL)=12602.448 | | E(VDW )=1718.525 E(CDIH)=2967.590 E(NOE )=13562.930 E(PLAN)=362.488 | ------------------------------------------------------------------------------- NBONDS: found 13022 intra-atom interactions NBONDS: found 12853 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =30309.352 grad(E)=53.496 E(BOND)=1359.196 E(ANGL)=11280.507 | | E(VDW )=1441.534 E(CDIH)=2975.249 E(NOE )=12918.799 E(PLAN)=334.067 | ------------------------------------------------------------------------------- NBONDS: found 12803 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =28225.679 grad(E)=61.876 E(BOND)=1186.793 E(ANGL)=9992.807 | | E(VDW )=1334.296 E(CDIH)=2966.150 E(NOE )=12442.888 E(PLAN)=302.744 | ------------------------------------------------------------------------------- NBONDS: found 12744 intra-atom interactions NBONDS: found 12696 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =26676.542 grad(E)=55.083 E(BOND)=1062.472 E(ANGL)=8968.653 | | E(VDW )=1245.039 E(CDIH)=2975.945 E(NOE )=12138.215 E(PLAN)=286.217 | ------------------------------------------------------------------------------- NBONDS: found 12627 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =25249.112 grad(E)=52.712 E(BOND)=1048.321 E(ANGL)=8146.295 | | E(VDW )=1117.426 E(CDIH)=2970.145 E(NOE )=11692.646 E(PLAN)=274.279 | ------------------------------------------------------------------------------- NBONDS: found 12497 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =23656.190 grad(E)=54.797 E(BOND)=1032.624 E(ANGL)=7208.544 | | E(VDW )=999.783 E(CDIH)=2907.542 E(NOE )=11238.432 E(PLAN)=269.264 | ------------------------------------------------------------------------------- NBONDS: found 12412 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =22483.231 grad(E)=39.103 E(BOND)=967.542 E(ANGL)=6726.121 | | E(VDW )=930.207 E(CDIH)=2865.201 E(NOE )=10730.220 E(PLAN)=263.940 | ------------------------------------------------------------------------------- NBONDS: found 12360 intra-atom interactions NBONDS: found 12343 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =21456.738 grad(E)=44.290 E(BOND)=825.815 E(ANGL)=6755.209 | | E(VDW )=867.957 E(CDIH)=2759.307 E(NOE )=9988.437 E(PLAN)=260.015 | ------------------------------------------------------------------------------- NBONDS: found 12268 intra-atom interactions NBONDS: found 12184 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =20594.302 grad(E)=39.825 E(BOND)=809.170 E(ANGL)=6701.981 | | E(VDW )=750.293 E(CDIH)=2752.932 E(NOE )=9315.236 E(PLAN)=264.689 | ------------------------------------------------------------------------------- NBONDS: found 12080 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =19737.173 grad(E)=41.929 E(BOND)=836.501 E(ANGL)=6702.869 | | E(VDW )=600.525 E(CDIH)=2719.136 E(NOE )=8612.899 E(PLAN)=265.243 | ------------------------------------------------------------------------------- NBONDS: found 12000 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =18953.341 grad(E)=35.357 E(BOND)=816.973 E(ANGL)=6513.123 | | E(VDW )=520.340 E(CDIH)=2652.752 E(NOE )=8173.894 E(PLAN)=276.260 | ------------------------------------------------------------------------------- NBONDS: found 11928 intra-atom interactions NBONDS: found 11823 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =18118.307 grad(E)=33.854 E(BOND)=784.537 E(ANGL)=6159.335 | | E(VDW )=480.694 E(CDIH)=2568.506 E(NOE )=7846.630 E(PLAN)=278.604 | ------------------------------------------------------------------------------- NBONDS: found 11708 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =17181.975 grad(E)=38.026 E(BOND)=745.347 E(ANGL)=5608.674 | | E(VDW )=448.874 E(CDIH)=2485.604 E(NOE )=7622.812 E(PLAN)=270.663 | ------------------------------------------------------------------------------- NBONDS: found 11669 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =16412.148 grad(E)=36.055 E(BOND)=690.548 E(ANGL)=5328.761 | | E(VDW )=417.020 E(CDIH)=2351.691 E(NOE )=7352.491 E(PLAN)=271.637 | ------------------------------------------------------------------------------- NBONDS: found 11553 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =15861.013 grad(E)=26.561 E(BOND)=652.144 E(ANGL)=5132.650 | | E(VDW )=386.824 E(CDIH)=2271.129 E(NOE )=7147.998 E(PLAN)=270.269 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =15491.012 grad(E)=21.384 E(BOND)=646.642 E(ANGL)=4976.930 | | E(VDW )=392.093 E(CDIH)=2218.205 E(NOE )=6981.577 E(PLAN)=275.566 | ------------------------------------------------------------------------------- NBONDS: found 11494 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =15029.987 grad(E)=29.015 E(BOND)=633.880 E(ANGL)=4825.088 | | E(VDW )=369.999 E(CDIH)=2166.192 E(NOE )=6757.181 E(PLAN)=277.648 | ------------------------------------------------------------------------------- NBONDS: found 11400 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =14619.011 grad(E)=25.631 E(BOND)=596.027 E(ANGL)=4734.054 | | E(VDW )=315.799 E(CDIH)=2138.918 E(NOE )=6554.580 E(PLAN)=279.632 | ------------------------------------------------------------------------------- NBONDS: found 11319 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =14331.733 grad(E)=20.990 E(BOND)=554.512 E(ANGL)=4761.326 | | E(VDW )=288.924 E(CDIH)=2137.524 E(NOE )=6305.073 E(PLAN)=284.375 | ------------------------------------------------------------------------------- NBONDS: found 11235 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =14070.158 grad(E)=20.648 E(BOND)=544.063 E(ANGL)=4639.122 | | E(VDW )=295.193 E(CDIH)=2154.437 E(NOE )=6149.929 E(PLAN)=287.414 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =13808.806 grad(E)=20.306 E(BOND)=567.155 E(ANGL)=4493.026 | | E(VDW )=301.627 E(CDIH)=2183.224 E(NOE )=5968.809 E(PLAN)=294.965 | ------------------------------------------------------------------------------- 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= 255544374. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : -0.17108 -0.23858 -0.45676 ang. mom. [amu A/ps] : 38808.09950-216726.65938 -54906.15796 kin. ener. [Kcal/mol] : 23.85164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 11208 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20197.565 E(kin)=6253.542 temperature=3098.893 | | Etotal =13944.022 grad(E)=65.859 E(BOND)=56.716 E(ANGL)=449.303 | | E(DIHE)=0.000 E(IMPR)=4689.380 E(VDW )=301.627 E(CDIH)=2183.224 | | E(NOE )=5968.809 E(PLAN)=294.965 | ------------------------------------------------------------------------------- NBONDS: found 11188 intra-atom interactions NBONDS: found 11161 intra-atom interactions NBONDS: found 11149 intra-atom interactions NBONDS: found 11095 intra-atom interactions NBONDS: found 11064 intra-atom interactions NBONDS: found 11020 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 10862 intra-atom interactions NBONDS: found 10791 intra-atom interactions NBONDS: found 10752 intra-atom interactions NBONDS: found 10745 intra-atom interactions NBONDS: found 10681 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18255.909 E(kin)=6758.305 temperature=3349.024 | | Etotal =11497.605 grad(E)=66.494 E(BOND)=2258.422 E(ANGL)=3311.267 | | E(DIHE)=0.000 E(IMPR)=1681.306 E(VDW )=223.045 E(CDIH)=1135.102 | | E(NOE )=2672.092 E(PLAN)=216.372 | ------------------------------------------------------------------------------- NBONDS: found 10696 intra-atom interactions NBONDS: found 10678 intra-atom interactions NBONDS: found 10661 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10604 intra-atom interactions NBONDS: found 10569 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10474 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10396 intra-atom interactions NBONDS: found 10321 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15606.081 E(kin)=6362.693 temperature=3152.981 | | Etotal =9243.388 grad(E)=63.063 E(BOND)=1946.880 E(ANGL)=3165.554 | | E(DIHE)=0.000 E(IMPR)=1039.386 E(VDW )=99.009 E(CDIH)=757.287 | | E(NOE )=2094.020 E(PLAN)=141.251 | ------------------------------------------------------------------------------- NBONDS: found 10236 intra-atom interactions NBONDS: found 10195 intra-atom interactions NBONDS: found 10200 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10144 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10170 intra-atom interactions NBONDS: found 10159 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10069 intra-atom interactions NBONDS: found 10085 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13468.639 E(kin)=6534.809 temperature=3238.272 | | Etotal =6933.831 grad(E)=63.322 E(BOND)=1699.760 E(ANGL)=2583.962 | | E(DIHE)=0.000 E(IMPR)=815.180 E(VDW )=72.945 E(CDIH)=413.040 | | E(NOE )=1267.620 E(PLAN)=81.325 | ------------------------------------------------------------------------------- NBONDS: found 10099 intra-atom interactions NBONDS: found 10084 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9917 intra-atom interactions NBONDS: found 9955 intra-atom interactions NBONDS: found 9954 intra-atom interactions NBONDS: found 9905 intra-atom interactions NBONDS: found 9820 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12275.279 E(kin)=6097.043 temperature=3021.341 | | Etotal =6178.236 grad(E)=59.868 E(BOND)=1608.106 E(ANGL)=2279.713 | | E(DIHE)=0.000 E(IMPR)=718.522 E(VDW )=47.320 E(CDIH)=460.785 | | E(NOE )=1019.299 E(PLAN)=44.490 | ------------------------------------------------------------------------------- NBONDS: found 9777 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9567 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11771.350 E(kin)=5961.781 temperature=2954.313 | | Etotal =5809.569 grad(E)=59.691 E(BOND)=1637.720 E(ANGL)=2221.427 | | E(DIHE)=0.000 E(IMPR)=744.916 E(VDW )=23.879 E(CDIH)=186.667 | | E(NOE )=921.650 E(PLAN)=73.310 | ------------------------------------------------------------------------------- NBONDS: found 9567 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9510 intra-atom interactions NBONDS: found 9475 intra-atom interactions NBONDS: found 9452 intra-atom interactions NBONDS: found 9484 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9513 intra-atom interactions NBONDS: found 9481 intra-atom interactions NBONDS: found 9469 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11806.764 E(kin)=5917.987 temperature=2932.611 | | Etotal =5888.777 grad(E)=59.873 E(BOND)=1638.974 E(ANGL)=2234.533 | | E(DIHE)=0.000 E(IMPR)=778.497 E(VDW )=46.894 E(CDIH)=161.893 | | E(NOE )=983.175 E(PLAN)=44.811 | ------------------------------------------------------------------------------- NBONDS: found 9442 intra-atom interactions NBONDS: found 9458 intra-atom interactions NBONDS: found 9421 intra-atom interactions NBONDS: found 9399 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9433 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9400 intra-atom interactions NBONDS: found 9399 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11848.806 E(kin)=5893.010 temperature=2920.234 | | Etotal =5955.796 grad(E)=61.009 E(BOND)=1671.991 E(ANGL)=2326.959 | | E(DIHE)=0.000 E(IMPR)=793.962 E(VDW )=30.516 E(CDIH)=195.851 | | E(NOE )=911.914 E(PLAN)=24.604 | ------------------------------------------------------------------------------- NBONDS: found 9395 intra-atom interactions NBONDS: found 9362 intra-atom interactions NBONDS: found 9341 intra-atom interactions NBONDS: found 9359 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9358 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16507.067 E(kin)=6230.638 temperature=3087.543 | | Etotal =10276.429 grad(E)=111.062 E(BOND)=3226.328 E(ANGL)=4356.588 | | E(DIHE)=0.000 E(IMPR)=1579.541 E(VDW )=25.600 E(CDIH)=136.541 | | E(NOE )=901.763 E(PLAN)=50.069 | ------------------------------------------------------------------------------- NBONDS: found 9374 intra-atom interactions NBONDS: found 9398 intra-atom interactions NBONDS: found 9446 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9445 intra-atom interactions NBONDS: found 9447 intra-atom interactions NBONDS: found 9429 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9438 intra-atom interactions NBONDS: found 9413 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13251.426 E(kin)=6311.453 temperature=3127.590 | | Etotal =6939.973 grad(E)=87.693 E(BOND)=1846.947 E(ANGL)=2811.081 | | E(DIHE)=0.000 E(IMPR)=1093.051 E(VDW )=45.120 E(CDIH)=214.128 | | E(NOE )=906.352 E(PLAN)=23.295 | ------------------------------------------------------------------------------- NBONDS: found 9386 intra-atom interactions NBONDS: found 9387 intra-atom interactions NBONDS: found 9391 intra-atom interactions NBONDS: found 9375 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9396 intra-atom interactions NBONDS: found 9347 intra-atom interactions NBONDS: found 9369 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12898.857 E(kin)=6141.501 temperature=3043.371 | | Etotal =6757.357 grad(E)=88.058 E(BOND)=1770.123 E(ANGL)=2804.752 | | E(DIHE)=0.000 E(IMPR)=1040.819 E(VDW )=40.694 E(CDIH)=147.419 | | E(NOE )=920.516 E(PLAN)=33.034 | ------------------------------------------------------------------------------- NBONDS: found 9369 intra-atom interactions NBONDS: found 9383 intra-atom interactions NBONDS: found 9350 intra-atom interactions NBONDS: found 9302 intra-atom interactions NBONDS: found 9266 intra-atom interactions NBONDS: found 9212 intra-atom interactions NBONDS: found 9169 intra-atom interactions NBONDS: found 9211 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12611.739 E(kin)=6197.369 temperature=3071.057 | | Etotal =6414.370 grad(E)=84.838 E(BOND)=1876.201 E(ANGL)=2396.740 | | E(DIHE)=0.000 E(IMPR)=1057.895 E(VDW )=16.524 E(CDIH)=154.978 | | E(NOE )=858.245 E(PLAN)=53.787 | ------------------------------------------------------------------------------- NBONDS: found 9253 intra-atom interactions NBONDS: found 9237 intra-atom interactions NBONDS: found 9205 intra-atom interactions NBONDS: found 9142 intra-atom interactions NBONDS: found 9066 intra-atom interactions NBONDS: found 9130 intra-atom interactions NBONDS: found 9172 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12793.269 E(kin)=5970.397 temperature=2958.582 | | Etotal =6822.872 grad(E)=87.816 E(BOND)=1999.021 E(ANGL)=2567.619 | | E(DIHE)=0.000 E(IMPR)=1088.945 E(VDW )=24.291 E(CDIH)=157.911 | | E(NOE )=942.074 E(PLAN)=43.012 | ------------------------------------------------------------------------------- NBONDS: found 9204 intra-atom interactions NBONDS: found 9236 intra-atom interactions NBONDS: found 9285 intra-atom interactions NBONDS: found 9304 intra-atom interactions NBONDS: found 9328 intra-atom interactions NBONDS: found 9327 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9289 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12613.285 E(kin)=6052.802 temperature=2999.417 | | Etotal =6560.483 grad(E)=84.314 E(BOND)=1824.718 E(ANGL)=2535.691 | | E(DIHE)=0.000 E(IMPR)=1141.850 E(VDW )=36.757 E(CDIH)=162.022 | | E(NOE )=789.034 E(PLAN)=70.411 | ------------------------------------------------------------------------------- NBONDS: found 9334 intra-atom interactions NBONDS: found 9365 intra-atom interactions NBONDS: found 9376 intra-atom interactions NBONDS: found 9380 intra-atom interactions NBONDS: found 9426 intra-atom interactions NBONDS: found 9385 intra-atom interactions NBONDS: found 9455 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12579.179 E(kin)=6214.530 temperature=3079.561 | | Etotal =6364.649 grad(E)=85.149 E(BOND)=1704.059 E(ANGL)=2559.971 | | E(DIHE)=0.000 E(IMPR)=998.608 E(VDW )=27.353 E(CDIH)=167.584 | | E(NOE )=859.744 E(PLAN)=47.329 | ------------------------------------------------------------------------------- NBONDS: found 9417 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9467 intra-atom interactions NBONDS: found 9504 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9627 intra-atom interactions NBONDS: found 9647 intra-atom interactions NBONDS: found 9656 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12539.842 E(kin)=5972.385 temperature=2959.567 | | Etotal =6567.457 grad(E)=88.884 E(BOND)=1816.335 E(ANGL)=2618.861 | | E(DIHE)=0.000 E(IMPR)=1122.506 E(VDW )=45.634 E(CDIH)=160.933 | | E(NOE )=761.185 E(PLAN)=42.005 | ------------------------------------------------------------------------------- NBONDS: found 9646 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9603 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9606 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13756.523 E(kin)=6013.652 temperature=2980.017 | | Etotal =7742.871 grad(E)=98.313 E(BOND)=1811.889 E(ANGL)=2534.464 | | E(DIHE)=0.000 E(IMPR)=2194.294 E(VDW )=233.319 E(CDIH)=172.980 | | E(NOE )=758.369 E(PLAN)=37.556 | ------------------------------------------------------------------------------- NBONDS: found 9525 intra-atom interactions NBONDS: found 9459 intra-atom interactions NBONDS: found 9477 intra-atom interactions NBONDS: found 9510 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9497 intra-atom interactions NBONDS: found 9513 intra-atom interactions NBONDS: found 9522 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13053.776 E(kin)=6242.501 temperature=3093.421 | | Etotal =6811.275 grad(E)=92.244 E(BOND)=2010.060 E(ANGL)=2807.792 | | E(DIHE)=0.000 E(IMPR)=731.680 E(VDW )=252.595 E(CDIH)=183.981 | | E(NOE )=783.537 E(PLAN)=41.630 | ------------------------------------------------------------------------------- NBONDS: found 9524 intra-atom interactions NBONDS: found 9543 intra-atom interactions NBONDS: found 9579 intra-atom interactions NBONDS: found 9667 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9748 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12510.572 E(kin)=6202.255 temperature=3073.478 | | Etotal =6308.318 grad(E)=92.860 E(BOND)=1682.836 E(ANGL)=2570.357 | | E(DIHE)=0.000 E(IMPR)=729.090 E(VDW )=274.628 E(CDIH)=197.005 | | E(NOE )=819.188 E(PLAN)=35.213 | ------------------------------------------------------------------------------- NBONDS: found 9775 intra-atom interactions NBONDS: found 9768 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9851 intra-atom interactions NBONDS: found 9888 intra-atom interactions NBONDS: found 9964 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12247.167 E(kin)=6157.726 temperature=3051.412 | | Etotal =6089.441 grad(E)=87.950 E(BOND)=1926.898 E(ANGL)=2385.510 | | E(DIHE)=0.000 E(IMPR)=617.489 E(VDW )=286.575 E(CDIH)=136.663 | | E(NOE )=669.868 E(PLAN)=66.436 | ------------------------------------------------------------------------------- NBONDS: found 9999 intra-atom interactions NBONDS: found 10058 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10120 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10216 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10254 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12210.238 E(kin)=6230.834 temperature=3087.640 | | Etotal =5979.404 grad(E)=86.645 E(BOND)=1748.930 E(ANGL)=2352.048 | | E(DIHE)=0.000 E(IMPR)=702.079 E(VDW )=317.041 E(CDIH)=147.622 | | E(NOE )=690.601 E(PLAN)=21.083 | ------------------------------------------------------------------------------- NBONDS: found 10272 intra-atom interactions NBONDS: found 10313 intra-atom interactions NBONDS: found 10338 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10411 intra-atom interactions NBONDS: found 10452 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10414 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12371.399 E(kin)=5925.557 temperature=2936.362 | | Etotal =6445.842 grad(E)=91.018 E(BOND)=1879.300 E(ANGL)=2673.538 | | E(DIHE)=0.000 E(IMPR)=712.394 E(VDW )=331.897 E(CDIH)=158.382 | | E(NOE )=636.294 E(PLAN)=54.036 | ------------------------------------------------------------------------------- NBONDS: found 10433 intra-atom interactions NBONDS: found 10485 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10585 intra-atom interactions NBONDS: found 10608 intra-atom interactions NBONDS: found 10694 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12430.576 E(kin)=6135.045 temperature=3040.173 | | Etotal =6295.531 grad(E)=91.407 E(BOND)=1783.772 E(ANGL)=2603.186 | | E(DIHE)=0.000 E(IMPR)=623.993 E(VDW )=350.308 E(CDIH)=200.438 | | E(NOE )=699.016 E(PLAN)=34.818 | ------------------------------------------------------------------------------- NBONDS: found 10704 intra-atom interactions NBONDS: found 10654 intra-atom interactions NBONDS: found 10646 intra-atom interactions NBONDS: found 10657 intra-atom interactions NBONDS: found 10668 intra-atom interactions NBONDS: found 10708 intra-atom interactions NBONDS: found 10710 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12251.203 E(kin)=5922.146 temperature=2934.672 | | Etotal =6329.057 grad(E)=90.578 E(BOND)=1792.959 E(ANGL)=2670.920 | | E(DIHE)=0.000 E(IMPR)=661.765 E(VDW )=354.104 E(CDIH)=153.863 | | E(NOE )=667.746 E(PLAN)=27.700 | ------------------------------------------------------------------------------- NBONDS: found 10716 intra-atom interactions NBONDS: found 10697 intra-atom interactions NBONDS: found 10687 intra-atom interactions NBONDS: found 10647 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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)=16624.352 E(kin)=6046.787 temperature=2996.437 | | Etotal =10577.564 grad(E)=177.649 E(BOND)=3586.695 E(ANGL)=4745.521 | | E(DIHE)=0.000 E(IMPR)=1380.849 E(VDW )=52.267 E(CDIH)=134.737 | | E(NOE )=639.665 E(PLAN)=37.829 | ------------------------------------------------------------------------------- NBONDS: found 9314 intra-atom interactions NBONDS: found 9306 intra-atom interactions NBONDS: found 9315 intra-atom interactions NBONDS: found 9347 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9276 intra-atom interactions NBONDS: found 9242 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12859.386 E(kin)=6100.315 temperature=3022.962 | | Etotal =6759.071 grad(E)=135.262 E(BOND)=2125.434 E(ANGL)=2908.459 | | E(DIHE)=0.000 E(IMPR)=797.398 E(VDW )=46.206 E(CDIH)=196.402 | | E(NOE )=649.897 E(PLAN)=35.273 | ------------------------------------------------------------------------------- NBONDS: found 9233 intra-atom interactions NBONDS: found 9242 intra-atom interactions NBONDS: found 9224 intra-atom interactions NBONDS: found 9263 intra-atom interactions NBONDS: found 9244 intra-atom interactions NBONDS: found 9211 intra-atom interactions NBONDS: found 9231 intra-atom interactions NBONDS: found 9217 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12197.129 E(kin)=6154.828 temperature=3049.976 | | Etotal =6042.300 grad(E)=131.293 E(BOND)=1965.303 E(ANGL)=2579.668 | | E(DIHE)=0.000 E(IMPR)=757.178 E(VDW )=42.702 E(CDIH)=119.496 | | E(NOE )=547.033 E(PLAN)=30.920 | ------------------------------------------------------------------------------- NBONDS: found 9224 intra-atom interactions NBONDS: found 9230 intra-atom interactions NBONDS: found 9174 intra-atom interactions NBONDS: found 9170 intra-atom interactions NBONDS: found 9156 intra-atom interactions NBONDS: found 9108 intra-atom interactions NBONDS: found 9068 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=11715.263 E(kin)=6017.667 temperature=2982.006 | | Etotal =5697.596 grad(E)=129.453 E(BOND)=2005.285 E(ANGL)=2324.251 | | E(DIHE)=0.000 E(IMPR)=682.514 E(VDW )=35.543 E(CDIH)=128.544 | | E(NOE )=491.962 E(PLAN)=29.497 | ------------------------------------------------------------------------------- NBONDS: found 9087 intra-atom interactions NBONDS: found 9058 intra-atom interactions NBONDS: found 9036 intra-atom interactions NBONDS: found 9061 intra-atom interactions NBONDS: found 9073 intra-atom interactions NBONDS: found 9064 intra-atom interactions NBONDS: found 9106 intra-atom interactions NBONDS: found 9152 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11873.239 E(kin)=6107.011 temperature=3026.281 | | Etotal =5766.227 grad(E)=127.094 E(BOND)=1886.869 E(ANGL)=2465.561 | | E(DIHE)=0.000 E(IMPR)=707.442 E(VDW )=36.822 E(CDIH)=153.671 | | E(NOE )=473.279 E(PLAN)=42.583 | ------------------------------------------------------------------------------- NBONDS: found 9171 intra-atom interactions NBONDS: found 9237 intra-atom interactions NBONDS: found 9325 intra-atom interactions NBONDS: found 9350 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9556 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11837.723 E(kin)=6092.726 temperature=3019.202 | | Etotal =5744.998 grad(E)=130.018 E(BOND)=1781.422 E(ANGL)=2408.964 | | E(DIHE)=0.000 E(IMPR)=717.318 E(VDW )=43.789 E(CDIH)=176.734 | | E(NOE )=577.477 E(PLAN)=39.293 | ------------------------------------------------------------------------------- NBONDS: found 9581 intra-atom interactions NBONDS: found 9610 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9629 intra-atom interactions NBONDS: found 9555 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11879.245 E(kin)=6119.506 temperature=3032.472 | | Etotal =5759.739 grad(E)=128.839 E(BOND)=1891.854 E(ANGL)=2334.526 | | E(DIHE)=0.000 E(IMPR)=684.128 E(VDW )=45.342 E(CDIH)=192.418 | | E(NOE )=585.184 E(PLAN)=26.287 | ------------------------------------------------------------------------------- NBONDS: found 9612 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9709 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9731 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11971.198 E(kin)=6146.702 temperature=3045.949 | | Etotal =5824.496 grad(E)=129.024 E(BOND)=1773.590 E(ANGL)=2426.788 | | E(DIHE)=0.000 E(IMPR)=718.451 E(VDW )=48.123 E(CDIH)=229.185 | | E(NOE )=609.680 E(PLAN)=18.678 | ------------------------------------------------------------------------------- NBONDS: found 9791 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9750 intra-atom interactions NBONDS: found 9847 intra-atom interactions NBONDS: found 9890 intra-atom interactions NBONDS: found 9912 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=12066.413 E(kin)=5900.539 temperature=2923.965 | | Etotal =6165.875 grad(E)=132.064 E(BOND)=1826.015 E(ANGL)=2767.301 | | E(DIHE)=0.000 E(IMPR)=822.186 E(VDW )=49.245 E(CDIH)=144.371 | | E(NOE )=508.181 E(PLAN)=48.575 | ------------------------------------------------------------------------------- NBONDS: found 9906 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 10000 intra-atom interactions NBONDS: found 10001 intra-atom interactions NBONDS: found 10025 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 10044 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=12035.106 E(kin)=5867.060 temperature=2907.375 | | Etotal =6168.046 grad(E)=134.089 E(BOND)=2029.203 E(ANGL)=2478.708 | | E(DIHE)=0.000 E(IMPR)=750.162 E(VDW )=55.615 E(CDIH)=168.642 | | E(NOE )=657.569 E(PLAN)=28.146 | ------------------------------------------------------------------------------- NBONDS: found 10065 intra-atom interactions NBONDS: found 10052 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10009 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 9998 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=11941.342 E(kin)=6113.656 temperature=3029.573 | | Etotal =5827.685 grad(E)=131.276 E(BOND)=2043.195 E(ANGL)=2388.508 | | E(DIHE)=0.000 E(IMPR)=626.730 E(VDW )=53.889 E(CDIH)=157.308 | | E(NOE )=518.539 E(PLAN)=39.517 | ------------------------------------------------------------------------------- NBONDS: found 10014 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 10029 intra-atom interactions NBONDS: found 10040 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 9997 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=11880.975 E(kin)=6234.969 temperature=3089.689 | | Etotal =5646.005 grad(E)=123.302 E(BOND)=1940.844 E(ANGL)=2234.542 | | E(DIHE)=0.000 E(IMPR)=682.537 E(VDW )=51.978 E(CDIH)=207.982 | | E(NOE )=487.883 E(PLAN)=40.241 | ------------------------------------------------------------------------------- NBONDS: found 9997 intra-atom interactions NBONDS: found 10009 intra-atom interactions NBONDS: found 10000 intra-atom interactions NBONDS: found 9961 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9906 intra-atom interactions NBONDS: found 9957 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=11936.312 E(kin)=6038.425 temperature=2992.293 | | Etotal =5897.887 grad(E)=126.350 E(BOND)=1920.571 E(ANGL)=2452.985 | | E(DIHE)=0.000 E(IMPR)=705.845 E(VDW )=57.189 E(CDIH)=173.017 | | E(NOE )=544.002 E(PLAN)=44.278 | ------------------------------------------------------------------------------- NBONDS: found 9974 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 10005 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10100 intra-atom interactions NBONDS: found 10074 intra-atom interactions NBONDS: found 10091 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=11953.932 E(kin)=6010.879 temperature=2978.643 | | Etotal =5943.053 grad(E)=131.139 E(BOND)=2020.188 E(ANGL)=2413.815 | | E(DIHE)=0.000 E(IMPR)=666.559 E(VDW )=61.492 E(CDIH)=173.622 | | E(NOE )=566.320 E(PLAN)=41.057 | ------------------------------------------------------------------------------- NBONDS: found 10130 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10193 intra-atom interactions NBONDS: found 10218 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10263 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=11826.298 E(kin)=6008.093 temperature=2977.262 | | Etotal =5818.205 grad(E)=128.144 E(BOND)=1922.911 E(ANGL)=2517.803 | | E(DIHE)=0.000 E(IMPR)=620.314 E(VDW )=66.995 E(CDIH)=207.990 | | E(NOE )=447.670 E(PLAN)=34.522 | ------------------------------------------------------------------------------- NBONDS: found 10318 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10551 intra-atom interactions NBONDS: found 10657 intra-atom interactions NBONDS: found 10724 intra-atom interactions NBONDS: found 10705 intra-atom interactions NBONDS: found 10646 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=11941.006 E(kin)=5934.210 temperature=2940.650 | | Etotal =6006.796 grad(E)=129.879 E(BOND)=2028.324 E(ANGL)=2551.274 | | E(DIHE)=0.000 E(IMPR)=556.535 E(VDW )=72.344 E(CDIH)=161.836 | | E(NOE )=601.402 E(PLAN)=35.082 | ------------------------------------------------------------------------------- NBONDS: found 10620 intra-atom interactions NBONDS: found 10626 intra-atom interactions NBONDS: found 10709 intra-atom interactions NBONDS: found 10750 intra-atom interactions NBONDS: found 10743 intra-atom interactions NBONDS: found 10684 intra-atom interactions NBONDS: found 10686 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=12027.328 E(kin)=5759.752 temperature=2854.199 | | Etotal =6267.577 grad(E)=136.408 E(BOND)=2041.153 E(ANGL)=2543.979 | | E(DIHE)=0.000 E(IMPR)=750.086 E(VDW )=68.837 E(CDIH)=211.714 | | E(NOE )=623.465 E(PLAN)=28.342 | ------------------------------------------------------------------------------- NBONDS: found 10649 intra-atom interactions NBONDS: found 10586 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10629 intra-atom interactions NBONDS: found 10646 intra-atom interactions NBONDS: found 10696 intra-atom interactions NBONDS: found 10715 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=11891.116 E(kin)=6029.710 temperature=2987.974 | | Etotal =5861.406 grad(E)=131.917 E(BOND)=2052.352 E(ANGL)=2388.767 | | E(DIHE)=0.000 E(IMPR)=653.139 E(VDW )=68.414 E(CDIH)=128.623 | | E(NOE )=520.897 E(PLAN)=49.214 | ------------------------------------------------------------------------------- NBONDS: found 10706 intra-atom interactions NBONDS: found 10706 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10801 intra-atom interactions NBONDS: found 10805 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10803 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11934.411 E(kin)=5948.621 temperature=2947.792 | | Etotal =5985.790 grad(E)=130.053 E(BOND)=2004.842 E(ANGL)=2512.473 | | E(DIHE)=0.000 E(IMPR)=684.935 E(VDW )=68.281 E(CDIH)=135.179 | | E(NOE )=536.777 E(PLAN)=43.303 | ------------------------------------------------------------------------------- NBONDS: found 10775 intra-atom interactions NBONDS: found 10800 intra-atom interactions NBONDS: found 10769 intra-atom interactions NBONDS: found 10717 intra-atom interactions NBONDS: found 10661 intra-atom interactions NBONDS: found 10614 intra-atom interactions NBONDS: found 10595 intra-atom interactions NBONDS: found 10600 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=11971.411 E(kin)=6034.007 temperature=2990.104 | | Etotal =5937.404 grad(E)=132.321 E(BOND)=2029.887 E(ANGL)=2480.484 | | E(DIHE)=0.000 E(IMPR)=647.632 E(VDW )=58.645 E(CDIH)=158.526 | | E(NOE )=540.936 E(PLAN)=21.295 | ------------------------------------------------------------------------------- NBONDS: found 10599 intra-atom interactions NBONDS: found 10604 intra-atom interactions NBONDS: found 10571 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10599 intra-atom interactions NBONDS: found 10587 intra-atom interactions NBONDS: found 10572 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11925.563 E(kin)=6239.992 temperature=3092.178 | | Etotal =5685.571 grad(E)=128.479 E(BOND)=1883.174 E(ANGL)=2295.076 | | E(DIHE)=0.000 E(IMPR)=715.249 E(VDW )=55.784 E(CDIH)=178.271 | | E(NOE )=532.028 E(PLAN)=25.989 | ------------------------------------------------------------------------------- NBONDS: found 10560 intra-atom interactions NBONDS: found 10528 intra-atom interactions NBONDS: found 10615 intra-atom interactions NBONDS: found 10608 intra-atom interactions NBONDS: found 10556 intra-atom interactions NBONDS: found 10574 intra-atom interactions NBONDS: found 10506 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11944.326 E(kin)=6075.595 temperature=3010.713 | | Etotal =5868.730 grad(E)=132.352 E(BOND)=2004.443 E(ANGL)=2415.901 | | E(DIHE)=0.000 E(IMPR)=733.559 E(VDW )=57.979 E(CDIH)=126.512 | | E(NOE )=498.690 E(PLAN)=31.646 | ------------------------------------------------------------------------------- NBONDS: found 10418 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10372 intra-atom interactions NBONDS: found 10462 intra-atom interactions NBONDS: found 10372 intra-atom interactions NBONDS: found 10394 intra-atom interactions NBONDS: found 10383 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11939.694 E(kin)=6018.104 temperature=2982.223 | | Etotal =5921.590 grad(E)=130.636 E(BOND)=1994.650 E(ANGL)=2487.347 | | E(DIHE)=0.000 E(IMPR)=775.292 E(VDW )=59.545 E(CDIH)=135.091 | | E(NOE )=443.951 E(PLAN)=25.714 | ------------------------------------------------------------------------------- NBONDS: found 10283 intra-atom interactions NBONDS: found 10288 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10252 intra-atom interactions NBONDS: found 10173 intra-atom interactions NBONDS: found 10106 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11891.402 E(kin)=6088.083 temperature=3016.901 | | Etotal =5803.319 grad(E)=133.321 E(BOND)=1977.736 E(ANGL)=2362.769 | | E(DIHE)=0.000 E(IMPR)=730.755 E(VDW )=52.534 E(CDIH)=147.212 | | E(NOE )=500.111 E(PLAN)=32.201 | ------------------------------------------------------------------------------- NBONDS: found 10046 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 10055 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10057 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11966.286 E(kin)=6008.429 temperature=2977.429 | | Etotal =5957.857 grad(E)=132.771 E(BOND)=2072.074 E(ANGL)=2364.602 | | E(DIHE)=0.000 E(IMPR)=739.838 E(VDW )=51.371 E(CDIH)=180.482 | | E(NOE )=507.375 E(PLAN)=42.115 | ------------------------------------------------------------------------------- NBONDS: found 10023 intra-atom interactions NBONDS: found 9995 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9954 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9932 intra-atom interactions NBONDS: found 9960 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11991.870 E(kin)=6190.184 temperature=3067.496 | | Etotal =5801.686 grad(E)=129.021 E(BOND)=1769.718 E(ANGL)=2395.336 | | E(DIHE)=0.000 E(IMPR)=732.410 E(VDW )=51.271 E(CDIH)=165.391 | | E(NOE )=652.333 E(PLAN)=35.227 | ------------------------------------------------------------------------------- NBONDS: found 9989 intra-atom interactions NBONDS: found 9978 intra-atom interactions NBONDS: found 9923 intra-atom interactions NBONDS: found 9916 intra-atom interactions NBONDS: found 9895 intra-atom interactions NBONDS: found 9878 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9833 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=12010.084 E(kin)=5820.793 temperature=2884.447 | | Etotal =6189.292 grad(E)=133.291 E(BOND)=2025.301 E(ANGL)=2613.596 | | E(DIHE)=0.000 E(IMPR)=720.912 E(VDW )=49.621 E(CDIH)=153.315 | | E(NOE )=582.650 E(PLAN)=43.897 | ------------------------------------------------------------------------------- NBONDS: found 9780 intra-atom interactions NBONDS: found 9780 intra-atom interactions NBONDS: found 9786 intra-atom interactions NBONDS: found 9813 intra-atom interactions NBONDS: found 9760 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9698 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11956.664 E(kin)=6216.060 temperature=3080.319 | | Etotal =5740.604 grad(E)=130.158 E(BOND)=2009.802 E(ANGL)=2308.016 | | E(DIHE)=0.000 E(IMPR)=611.333 E(VDW )=47.980 E(CDIH)=159.858 | | E(NOE )=568.947 E(PLAN)=34.668 | ------------------------------------------------------------------------------- NBONDS: found 9668 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9586 intra-atom interactions NBONDS: found 9629 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9742 intra-atom interactions NBONDS: found 9690 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11997.741 E(kin)=5905.541 temperature=2926.444 | | Etotal =6092.200 grad(E)=136.678 E(BOND)=2057.892 E(ANGL)=2595.334 | | E(DIHE)=0.000 E(IMPR)=582.417 E(VDW )=48.440 E(CDIH)=163.939 | | E(NOE )=605.092 E(PLAN)=39.087 | ------------------------------------------------------------------------------- NBONDS: found 9666 intra-atom interactions NBONDS: found 9669 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9787 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11996.319 E(kin)=6149.729 temperature=3047.449 | | Etotal =5846.590 grad(E)=131.023 E(BOND)=2025.537 E(ANGL)=2387.281 | | E(DIHE)=0.000 E(IMPR)=652.487 E(VDW )=49.349 E(CDIH)=184.730 | | E(NOE )=532.030 E(PLAN)=15.176 | ------------------------------------------------------------------------------- NBONDS: found 9819 intra-atom interactions NBONDS: found 9882 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9928 intra-atom interactions NBONDS: found 9934 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 9979 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11928.142 E(kin)=6272.469 temperature=3108.272 | | Etotal =5655.674 grad(E)=128.377 E(BOND)=1985.383 E(ANGL)=2233.503 | | E(DIHE)=0.000 E(IMPR)=659.187 E(VDW )=53.605 E(CDIH)=156.271 | | E(NOE )=537.296 E(PLAN)=30.429 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9966 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19245.252 E(kin)=6272.469 temperature=3108.272 | | Etotal =12972.784 grad(E)=316.655 E(BOND)=4963.458 E(ANGL)=5583.757 | | E(DIHE)=0.000 E(IMPR)=1647.968 E(VDW )=53.605 E(CDIH)=156.271 | | E(NOE )=537.296 E(PLAN)=30.429 | ------------------------------------------------------------------------------- NBONDS: found 10015 intra-atom interactions NBONDS: found 10033 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10120 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13211.162 E(kin)=6416.874 temperature=3179.830 | | Etotal =6794.288 grad(E)=225.670 E(BOND)=2476.448 E(ANGL)=2899.148 | | E(DIHE)=0.000 E(IMPR)=807.216 E(VDW )=56.700 E(CDIH)=196.586 | | E(NOE )=331.532 E(PLAN)=26.658 | ------------------------------------------------------------------------------- NBONDS: found 10116 intra-atom interactions NBONDS: found 10102 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10221 intra-atom interactions NBONDS: found 10216 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10224 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12468.724 E(kin)=6036.072 temperature=2991.127 | | Etotal =6432.653 grad(E)=219.806 E(BOND)=2234.739 E(ANGL)=2736.605 | | E(DIHE)=0.000 E(IMPR)=823.825 E(VDW )=58.145 E(CDIH)=173.710 | | E(NOE )=363.452 E(PLAN)=42.177 | ------------------------------------------------------------------------------- NBONDS: found 10301 intra-atom interactions NBONDS: found 10312 intra-atom interactions NBONDS: found 10291 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10413 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12340.736 E(kin)=5933.496 temperature=2940.296 | | Etotal =6407.240 grad(E)=220.680 E(BOND)=2063.168 E(ANGL)=2966.651 | | E(DIHE)=0.000 E(IMPR)=715.044 E(VDW )=56.590 E(CDIH)=182.398 | | E(NOE )=396.731 E(PLAN)=26.658 | ------------------------------------------------------------------------------- NBONDS: found 10458 intra-atom interactions NBONDS: found 10430 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10376 intra-atom interactions NBONDS: found 10343 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12259.493 E(kin)=5906.900 temperature=2927.117 | | Etotal =6352.593 grad(E)=225.932 E(BOND)=2115.398 E(ANGL)=2736.906 | | E(DIHE)=0.000 E(IMPR)=835.629 E(VDW )=54.665 E(CDIH)=193.254 | | E(NOE )=379.132 E(PLAN)=37.610 | ------------------------------------------------------------------------------- NBONDS: found 10364 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10600 intra-atom interactions NBONDS: found 10610 intra-atom interactions NBONDS: found 10703 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12344.060 E(kin)=6082.336 temperature=3014.053 | | Etotal =6261.725 grad(E)=220.656 E(BOND)=2254.322 E(ANGL)=2613.637 | | E(DIHE)=0.000 E(IMPR)=822.692 E(VDW )=64.068 E(CDIH)=211.617 | | E(NOE )=265.476 E(PLAN)=29.912 | ------------------------------------------------------------------------------- NBONDS: found 10742 intra-atom interactions NBONDS: found 10760 intra-atom interactions NBONDS: found 10735 intra-atom interactions NBONDS: found 10757 intra-atom interactions NBONDS: found 10844 intra-atom interactions NBONDS: found 10929 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12308.623 E(kin)=5817.889 temperature=2883.008 | | Etotal =6490.733 grad(E)=217.538 E(BOND)=2049.870 E(ANGL)=2876.399 | | E(DIHE)=0.000 E(IMPR)=924.515 E(VDW )=67.312 E(CDIH)=239.769 | | E(NOE )=306.291 E(PLAN)=26.577 | ------------------------------------------------------------------------------- NBONDS: found 10980 intra-atom interactions NBONDS: found 10996 intra-atom interactions NBONDS: found 11000 intra-atom interactions NBONDS: found 10994 intra-atom interactions NBONDS: found 10976 intra-atom interactions NBONDS: found 10994 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12256.965 E(kin)=6180.696 temperature=3062.795 | | Etotal =6076.269 grad(E)=216.477 E(BOND)=2089.662 E(ANGL)=2655.328 | | E(DIHE)=0.000 E(IMPR)=736.025 E(VDW )=68.417 E(CDIH)=170.265 | | E(NOE )=327.735 E(PLAN)=28.837 | ------------------------------------------------------------------------------- NBONDS: found 11034 intra-atom interactions NBONDS: found 11010 intra-atom interactions NBONDS: found 11008 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 21:28:03 created by user: X-PLOR>ATOM 1 P GUA 1 11.273 4.501 9.228 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 13.886 3.010 8.417 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 14.652 5.324 6.088 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.937 2.598 8.191 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 11.913 3.925 9.534 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.801 4.917 7.933 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.502 2.415 7.367 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 9.276 4.992 6.796 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 12.976 5.532 4.079 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.159 0.896 7.637 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.587 3.914 6.321 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.938 2.150 5.924 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.948 2.348 4.968 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 10.470 3.098 6.069 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.810 3.212 3.775 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.074 3.882 3.699 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.913 1.024 3.999 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 10.238 4.222 2.895 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.279 0.208 3.845 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.102 1.201 4.052 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.447 1.552 2.558 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.619 3.330 1.978 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.357 2.487 1.863 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 10.750 3.204 2.397 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.420 2.881 1.438 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.331 3.315 2.509 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.461 4.122 2.852 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 11.726 3.127 5.820 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.288 4.601 4.748 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.311 2.240 6.293 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.455 3.016 5.055 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.367 3.557 5.874 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.224 2.407 6.144 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.948 3.263 6.515 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.145 3.311 5.594 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 9.199 2.304 7.248 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.917 -0.761 6.732 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 9.904 0.314 7.601 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.860 -0.232 8.880 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 8.405 1.061 7.377 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.127 0.464 7.474 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.153 0.076 6.872 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 10.179 -0.124 6.254 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.864 2.707 5.701 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.760 -1.626 6.041 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.505 -0.825 5.706 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.394 -0.289 5.204 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.372 1.330 4.353 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.588 0.540 5.431 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.275 3.260 3.750 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 8.917 0.758 3.919 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.799 1.465 2.082 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.787 0.284 2.324 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.320 0.030 2.786 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.697 0.158 1.359 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.445 1.270 2.350 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 7.826 2.347 1.473 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.902 2.221 2.586 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.841 2.756 2.051 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.177 2.947 3.559 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.542 2.485 4.034 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.787 1.524 4.694 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.827 1.520 4.927 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 7.168 -0.951 6.199 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 8.045 0.435 4.587 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.193 -0.417 5.782 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.537 -1.433 5.630 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 7.966 0.695 6.167 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.439 1.042 5.591 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.971 -0.808 5.898 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.416 -2.613 7.312 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.261 -2.907 7.437 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 10.096 -2.821 6.124 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.874 -3.892 5.233 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.582 -3.895 5.300 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.870 -1.866 5.345 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 6.896 -2.203 6.388 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.004 -2.964 5.344 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.663 -2.468 5.082 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.576 -3.337 3.848 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.324 -2.678 2.917 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.665 -1.750 3.788 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.401 -2.285 3.149 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.663 -0.803 3.519 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.382 -0.768 3.774 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.369 -2.205 2.180 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.607 -2.059 0.869 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.820 1.599 1.842 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.395 2.205 2.140 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.893 2.479 1.304 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.656 1.562 2.225 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.839 1.609 1.172 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.255 1.264 3.818 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.177 0.987 2.757 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.602 -3.113 2.625 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.723 -2.775 3.390 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.791 -3.959 3.916 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.459 -3.822 3.678 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.297 -3.493 4.990 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 5.303 -1.571 4.617 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.062 -3.710 4.414 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.208 -4.564 5.581 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 8.565 -5.855 4.665 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.254 -5.277 5.840 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 4.531 -4.882 4.059 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.100 -4.967 4.333 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.541 -4.879 3.074 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.869 -4.966 4.396 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.520 -5.213 2.514 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.141 -4.954 3.215 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.785 -4.070 2.418 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 6.001 -4.541 0.822 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.104 -3.198 2.205 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.802 -2.109 2.101 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 6.009 -2.628 0.877 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.165 -1.958 1.420 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.371 -3.116 -1.325 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.641 -2.770 -1.013 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.490 -0.453 0.703 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.726 1.791 0.777 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.551 0.411 1.521 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 3.835 0.575 1.681 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.201 0.785 0.500 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.867 0.461 1.463 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.432 -0.873 2.716 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.085 -1.186 2.877 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 4.045 -1.527 3.137 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 5.098 -5.230 0.334 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.350 -3.921 1.166 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.563 -5.071 0.789 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.293 -4.057 3.298 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.088 -4.986 2.502 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.903 -5.227 1.729 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.874 -5.486 2.463 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 5.232 -6.797 1.626 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 3.885 -7.243 3.225 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 5.000 -7.018 1.204 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.103 -6.611 1.265 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.328 -6.164 2.798 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 4.122 -5.531 0.526 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.746 -6.085 0.484 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 3.017 -6.281 -0.366 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.943 -6.442 -0.642 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.580 -5.274 -0.023 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.160 -5.173 0.121 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.697 -4.320 -0.176 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.393 -4.419 -0.017 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.465 -3.222 1.031 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.049 -3.304 -2.941 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.189 -2.068 -1.339 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.672 -2.847 -2.796 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.662 -2.765 -1.877 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.389 -1.463 -1.773 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 1.763 -0.097 -0.176 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.839 0.482 -1.542 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.249 -0.644 -0.368 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.278 0.808 1.008 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.840 -2.947 0.631 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.919 -3.581 1.104 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.775 -3.760 2.090 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.344 -3.420 1.502 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.723 -5.957 0.432 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.214 -4.014 0.164 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.924 -5.145 -1.353 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.669 -5.848 0.071 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.534 -5.923 -0.622 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.866 -5.099 1.161 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.375 -5.685 1.095 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.519 -7.141 0.385 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.222 -8.099 0.598 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.098 -7.810 -0.707 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.630 -6.692 -0.396 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 -0.061 -6.117 -0.215 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.830 -5.639 -0.198 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.443 -6.393 -1.279 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.048 -5.667 -1.705 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.355 -6.647 -2.263 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.269 -5.154 -2.594 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.968 -4.015 -1.661 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.295 -3.761 -2.451 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 0.517 -4.136 -2.146 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.750 -2.285 -1.001 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.253 -2.520 -0.419 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.951 -0.786 -2.608 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.710 -2.119 -3.441 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.075 -0.961 -2.438 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.286 -0.127 -1.824 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.470 -0.074 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X-PLOR>ATOM 274 H5'' URI 9 -10.425 -6.844 0.421 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.490 -5.370 -0.114 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.367 -4.236 1.105 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -9.605 -4.356 2.771 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.372 -4.355 2.765 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.674 -3.042 1.288 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -8.592 -4.247 3.656 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.075 -4.886 2.924 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.300 -4.975 1.123 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.314 -4.665 1.783 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.340 -5.448 3.234 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.093 -5.593 3.120 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -10.500 -5.597 -2.910 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.269 -6.517 1.194 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -7.937 -6.587 2.539 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.216 -5.322 0.398 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.166 -5.420 1.905 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.263 -4.374 2.119 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -9.871 -3.348 2.000 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.428 -5.271 2.739 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -12.083 -4.380 -0.751 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.358 -5.445 2.130 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.266 -5.191 0.372 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -12.205 -4.577 -0.885 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.573 -6.054 -1.256 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -11.062 -6.742 2.725 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -11.393 -5.524 6.092 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.519 -5.390 -0.085 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.784 -4.249 3.848 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.187 -2.890 -0.823 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.205 -4.691 -0.034 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -15.382 -2.516 0.775 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -15.129 -2.862 0.450 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -12.982 -3.986 2.799 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.177 -2.448 2.680 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.247 -2.759 2.199 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.597 -4.497 2.528 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -15.420 -3.766 1.237 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.020 -3.683 3.035 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -13.814 -4.782 5.079 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -16.019 -4.326 -0.396 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.334 -4.787 3.108 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.164 -3.743 4.951 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.996 -3.883 2.350 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.100 -4.893 4.905 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -13.408 -4.735 6.900 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.629 -4.195 0.746 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -13.855 -3.777 4.714 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -12.870 -2.908 -0.708 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.002 -2.304 1.217 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -14.227 -2.334 0.367 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.371 -2.631 0.534 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -15.155 -1.795 -0.737 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.677 -2.375 1.315 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -13.995 -1.965 3.105 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.472 -2.231 2.401 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.499 -2.085 -0.466 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -13.984 -1.857 6.519 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.277 -1.016 1.364 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -16.008 0.931 1.630 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.198 -0.297 -1.202 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -13.893 0.442 6.142 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.439 0.566 3.400 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -13.801 -0.920 3.967 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -13.970 0.141 1.536 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.256 0.461 -0.561 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.598 0.613 1.678 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.464 -1.269 2.671 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.385 -2.001 3.634 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.185 -0.022 2.830 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.280 2.282 1.125 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.704 2.078 -0.845 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.025 1.250 4.408 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -13.610 -0.575 4.999 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -14.334 -1.179 5.940 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.921 -0.506 -1.892 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -14.216 -0.757 5.942 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -13.796 -1.282 -0.733 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -14.256 -1.393 0.012 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.587 -1.797 2.988 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.997 -1.385 1.988 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -14.535 1.269 2.125 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -10.731 0.873 5.016 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.240 0.999 1.981 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.591 1.365 2.824 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -15.022 0.625 1.934 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -11.844 -0.010 3.000 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.159 1.487 -0.224 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.005 2.050 4.834 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -15.243 3.123 1.088 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.966 3.356 4.754 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.719 3.455 3.059 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.691 4.274 4.298 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.064 4.174 4.223 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.520 4.792 1.977 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.737 4.871 2.763 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.787 4.725 4.615 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.996 4.772 0.178 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.588 4.866 2.066 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.365 4.939 1.637 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.638 4.168 0.601 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.695 3.449 1.294 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -10.981 2.492 2.308 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.993 4.575 1.510 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -12.033 5.309 5.239 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.367 3.556 5.085 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -12.549 3.795 5.874 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.381 3.617 4.752 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -12.646 3.916 5.363 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.240 3.294 2.700 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -10.690 3.523 6.258 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.021 5.288 3.337 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -11.089 3.872 1.609 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -12.403 5.136 -0.359 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.582 5.792 3.772 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -11.165 4.307 3.826 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.039 4.612 1.999 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.942 5.692 2.383 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.595 5.556 0.927 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -11.046 7.032 -0.269 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -11.585 6.989 0.118 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.869 5.994 1.259 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.099 6.822 4.019 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.003 6.595 3.996 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.607 6.237 4.596 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -6.866 5.953 3.171 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -8.452 5.754 1.723 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.336 5.423 3.180 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -8.764 5.565 -2.000 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.326 6.327 2.177 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.457 6.062 2.333 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -7.973 6.665 2.953 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.935 6.349 0.873 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -7.716 7.918 0.200 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -7.046 7.336 0.189 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.996 7.822 1.163 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.548 8.586 1.565 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.111 7.205 4.273 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.324 8.050 3.916 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.913 7.740 -0.626 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.981 6.208 -2.612 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.733 5.788 -0.848 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.759 5.960 -0.308 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.415 4.410 2.310 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.348 6.351 2.939 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.322 6.789 1.927 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.431 6.321 4.068 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.459 6.430 2.442 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.781 6.712 2.560 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.527 4.949 1.619 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.392 6.045 0.788 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.361 7.932 2.094 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.435 8.558 1.056 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.843 8.429 1.239 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -6.109 7.249 -0.368 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.744 7.209 0.546 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.232 8.176 0.569 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.634 7.702 -0.412 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.680 6.263 0.096 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.164 5.719 0.579 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.468 7.297 -0.056 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.061 8.147 -0.013 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.906 6.605 0.485 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.277 8.044 0.871 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.809 6.907 -2.000 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.072 5.203 -2.154 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.276 6.782 -3.589 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.837 5.146 -3.855 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.911 7.034 -3.360 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.266 7.183 -4.133 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -4.835 8.601 -3.419 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.248 7.524 -3.071 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.877 7.358 -4.129 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.502 6.514 -2.976 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.125 6.678 0.347 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.962 6.290 0.623 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.645 5.478 1.307 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.327 7.019 -1.245 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.869 6.596 -1.869 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -5.263 8.121 -2.228 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -3.840 7.557 1.569 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.016 6.893 0.259 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.224 6.352 -0.351 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.379 7.073 -1.269 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.789 8.035 -2.883 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.225 8.219 -1.639 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -4.137 8.019 -0.977 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.610 7.211 -0.704 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.697 6.586 -3.710 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.133 6.536 -3.415 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.659 6.344 -1.842 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.984 6.162 -2.909 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.000 6.180 -0.952 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.045 6.000 -3.536 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.822 4.253 -3.692 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -1.620 5.019 -2.087 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.207 3.700 -3.073 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.305 4.929 -2.970 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.630 4.305 0.079 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.224 3.042 -1.536 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.303 3.289 -2.016 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -1.928 3.267 -1.785 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.766 3.204 1.686 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.796 3.405 -0.573 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -2.030 2.242 0.238 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -2.093 1.240 -0.355 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.294 3.839 0.940 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.940 3.646 0.585 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.037 4.594 -3.482 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.013 4.356 -2.349 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.355 5.556 -4.686 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -0.645 5.355 -2.598 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.383 5.445 -1.575 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.287 4.915 -2.452 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.759 5.298 -3.923 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -0.057 7.255 -3.951 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.126 7.029 -5.459 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.904 7.212 -5.414 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.329 4.979 -5.059 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.716 5.073 -5.670 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.499 5.185 -3.989 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.034 4.784 -5.198 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 0.102 4.333 -5.315 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.090 3.740 -5.396 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.149 2.366 -5.746 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 0.137 3.739 -3.814 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.946 1.222 -4.845 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.507 2.380 -4.179 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.780 3.326 -4.604 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -1.272 3.134 -2.522 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.701 1.967 -3.092 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -0.901 0.402 -4.283 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.112 1.425 -3.476 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.046 2.992 -0.451 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.082 2.282 -0.248 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.207 2.038 -0.756 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.793 2.156 -0.475 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.297 3.492 -1.380 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.741 2.922 -1.431 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.007 1.723 -5.856 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.346 1.742 -3.170 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.254 2.059 -4.618 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.250 2.119 -5.436 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.181 3.598 -4.647 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.990 2.705 -3.874 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.563 3.529 -5.133 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 -0.027 2.175 -7.352 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.692 3.839 -8.077 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.699 3.416 -7.536 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.612 2.526 -7.130 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.933 2.593 -6.342 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.695 2.732 -5.011 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.850 1.403 -6.372 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 2.123 1.633 -6.156 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 2.771 1.884 -5.795 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.226 0.164 -4.761 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.888 0.210 -4.648 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.504 -0.418 -4.879 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.919 1.074 -4.467 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.477 1.878 -3.240 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 0.889 1.081 -3.259 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.020 1.350 -3.665 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.786 -0.916 -3.282 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.000 1.869 -1.894 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.029 3.055 -1.243 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.124 1.793 -0.894 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.292 2.030 0.111 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.855 1.350 -0.406 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.409 2.809 -2.236 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 0.816 2.620 -1.317 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 3.414 -0.180 -5.384 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.142 -0.239 -4.532 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.437 0.144 -6.472 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.661 -0.149 -5.099 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.385 1.406 -4.914 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.345 1.609 -4.827 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.921 1.769 -6.137 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.882 0.836 -7.089 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.407 2.150 -7.949 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.940 1.888 -7.165 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.631 0.491 -6.514 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.239 -0.702 -6.273 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.338 0.242 -6.107 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.491 -0.679 -6.169 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 5.142 -0.740 -5.750 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.096 -0.323 -6.076 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.362 -1.224 -5.040 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.605 -1.995 -4.943 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.236 -1.457 -2.815 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.377 -1.082 -3.539 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.355 1.280 -3.851 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.626 0.459 -2.999 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.514 0.978 -3.615 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.079 -0.926 -3.029 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.418 1.301 -1.211 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.340 -0.253 -1.189 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.184 2.242 -2.408 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.568 1.563 -0.761 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.553 2.788 -1.952 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.548 1.990 -3.125 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.891 -1.425 -5.619 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.738 -1.537 -3.488 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.389 -0.519 -4.530 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.715 -2.534 -4.078 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.245 -0.422 -5.273 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.462 0.401 -4.363 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.219 -1.520 -6.290 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.187 1.195 -6.545 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.946 -1.061 -7.585 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 5.733 -0.488 -7.182 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.738 -1.372 -6.120 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.243 -1.809 -4.999 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.261 -1.295 -5.767 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.877 0.177 -5.936 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.898 -0.966 -5.453 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 8.293 -2.326 -4.533 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.094 -1.756 -3.903 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.725 -2.158 -3.563 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.126 -2.105 -2.662 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 6.875 -2.244 -2.662 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.747 0.460 -3.688 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.883 -0.941 -1.101 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.496 0.292 -0.787 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.632 -2.516 0.120 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 8.468 -1.187 -0.479 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.009 -1.167 1.136 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 6.382 2.791 0.597 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.840 0.614 0.337 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.901 1.586 -1.009 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.629 2.151 -0.061 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.331 0.828 -2.514 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.925 0.307 -3.382 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.264 -0.772 -3.629 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.508 0.276 -3.301 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.741 -1.453 -3.614 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.557 -0.313 -3.643 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.175 -1.595 -3.981 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 7.941 -2.575 -2.874 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.965 -1.402 -4.897 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.850 0.231 -3.579 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.570 -1.583 -5.029 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 10.103 -3.236 -4.763 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.235 -1.301 -5.912 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.972 -4.419 -4.754 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.466 -0.561 -3.624 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.699 -2.131 -3.489 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.995 -2.587 -3.665 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 9.785 -3.702 -3.798 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.008 -1.574 -3.592 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.145 -3.396 -2.395 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.794 -3.143 -1.791 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.745 -1.010 -1.392 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.793 -1.959 -0.943 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.136 -1.078 -1.363 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.784 1.182 -2.144 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.437 0.360 -1.804 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.370 2.252 -1.787 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.329 -0.922 1.307 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.295 1.437 -0.677 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.151 3.182 -1.965 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.107 2.514 0.203 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.507 2.389 0.131 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.057 1.863 1.186 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 8.931 0.585 -2.162 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.252 0.333 -2.391 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.708 -1.690 -1.347 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.946 -1.135 -1.040 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.879 0.432 -2.308 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.104 -1.565 -0.682 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 10.941 -2.132 -2.328 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.404 0.203 -2.775 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.851 -2.329 -1.842 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 11.993 -3.803 -2.935 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.760 -0.654 -4.429 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.575 0.680 -3.762 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.937 -0.919 -1.937 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.248 -1.244 -2.016 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.685 -2.439 -1.772 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.026 -2.865 -1.997 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.780 1.424 -0.596 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.220 0.754 -1.325 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.633 2.549 -0.408 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.597 -0.997 1.205 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.326 -0.200 1.325 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.257 1.366 -0.358 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 12.189 1.932 -1.201 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.409 0.453 -1.187 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 11.743 3.298 -0.290 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.226 1.927 2.256 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.268 2.571 0.671 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.079 3.879 0.113 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 9.323 4.046 0.809 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.013 3.059 -0.314 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.828 2.827 1.000 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.753 1.984 -1.330 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.536 1.512 -1.164 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.337 0.199 1.273 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.008 0.201 1.167 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.498 0.165 -0.491 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.666 -1.008 0.673 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.456 2.331 -2.645 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.482 -0.239 1.240 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.088 -0.261 -1.457 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.585 2.401 -2.927 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 =6564.071 grad(E)=230.310 E(BOND)=2257.010 E(ANGL)=2920.104 | | E(DIHE)=0.000 E(IMPR)=747.330 E(VDW )=69.837 E(CDIH)=147.413 | | E(NOE )=393.260 E(PLAN)=29.117 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 6564.07 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 24578 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =29517.340 grad(E)=199.399 E(BOND)=2740.978 E(ANGL)=8077.110 | | E(DIHE)=0.000 E(IMPR)=2142.431 E(VDW )=283.230 E(CDIH)=1720.513 | | E(NOE )=14142.208 E(PLAN)=410.869 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 29517.3 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) 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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 11017 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18029.925 E(kin)=5708.941 temperature=2829.020 | | Etotal =12320.984 grad(E)=265.271 E(BOND)=2257.010 E(ANGL)=2920.104 | | E(DIHE)=0.000 E(IMPR)=747.330 E(VDW )=77.649 E(CDIH)=5896.514 | | E(NOE )=393.260 E(PLAN)=29.117 | ------------------------------------------------------------------------------- NBONDS: found 11060 intra-atom interactions NBONDS: found 11082 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11146 intra-atom interactions NBONDS: found 11099 intra-atom interactions NBONDS: found 11054 intra-atom interactions NBONDS: found 11054 intra-atom interactions NBONDS: found 11083 intra-atom interactions NBONDS: found 11093 intra-atom interactions NBONDS: found 11110 intra-atom interactions NBONDS: found 11107 intra-atom interactions NBONDS: found 11074 intra-atom interactions NBONDS: found 11034 intra-atom interactions NBONDS: found 11027 intra-atom interactions NBONDS: found 10991 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10896 intra-atom interactions NBONDS: found 10882 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13175.366 E(kin)=6319.284 temperature=3131.470 | | Etotal =6856.082 grad(E)=197.643 E(BOND)=1817.401 E(ANGL)=3475.950 | | E(DIHE)=0.000 E(IMPR)=766.739 E(VDW )=73.401 E(CDIH)=145.857 | | E(NOE )=557.590 E(PLAN)=19.144 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.06152 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 10932 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13183.566 E(kin)=6319.284 temperature=3131.470 | | Etotal =6864.282 grad(E)=197.643 E(BOND)=1817.401 E(ANGL)=3475.950 | | E(DIHE)=0.000 E(IMPR)=766.739 E(VDW )=81.601 E(CDIH)=145.857 | | E(NOE )=557.590 E(PLAN)=19.144 | ------------------------------------------------------------------------------- NBONDS: found 10870 intra-atom interactions NBONDS: found 10837 intra-atom interactions NBONDS: found 10750 intra-atom interactions NBONDS: found 10725 intra-atom interactions NBONDS: found 10672 intra-atom interactions NBONDS: found 10651 intra-atom interactions NBONDS: found 10597 intra-atom interactions NBONDS: found 10607 intra-atom interactions NBONDS: found 10617 intra-atom interactions NBONDS: found 10549 intra-atom interactions NBONDS: found 10511 intra-atom interactions NBONDS: found 10478 intra-atom interactions NBONDS: found 10492 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12082.466 E(kin)=6176.936 temperature=3060.931 | | Etotal =5905.530 grad(E)=190.351 E(BOND)=1844.939 E(ANGL)=2793.397 | | E(DIHE)=0.000 E(IMPR)=621.835 E(VDW )=76.137 E(CDIH)=141.287 | | E(NOE )=394.879 E(PLAN)=33.056 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.05549 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 10486 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12090.982 E(kin)=6176.936 temperature=3060.931 | | Etotal =5914.046 grad(E)=190.351 E(BOND)=1844.939 E(ANGL)=2793.397 | | E(DIHE)=0.000 E(IMPR)=621.835 E(VDW )=84.653 E(CDIH)=141.287 | | E(NOE )=394.879 E(PLAN)=33.056 | ------------------------------------------------------------------------------- NBONDS: found 10441 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10430 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10345 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10116 intra-atom interactions NBONDS: found 10077 intra-atom interactions NBONDS: found 10067 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11758.677 E(kin)=5703.600 temperature=2826.373 | | Etotal =6055.077 grad(E)=190.033 E(BOND)=1861.191 E(ANGL)=2665.193 | | E(DIHE)=0.000 E(IMPR)=694.288 E(VDW )=73.699 E(CDIH)=130.725 | | E(NOE )=601.017 E(PLAN)=28.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.991710 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 10080 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11766.862 E(kin)=5703.600 temperature=2826.373 | | Etotal =6063.262 grad(E)=190.034 E(BOND)=1861.191 E(ANGL)=2665.193 | | E(DIHE)=0.000 E(IMPR)=694.288 E(VDW )=81.884 E(CDIH)=130.725 | | E(NOE )=601.017 E(PLAN)=28.964 | ------------------------------------------------------------------------------- NBONDS: found 10065 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10105 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10070 intra-atom interactions NBONDS: found 10080 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10085 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11467.439 E(kin)=5813.060 temperature=2880.616 | | Etotal =5654.378 grad(E)=183.105 E(BOND)=1830.095 E(ANGL)=2405.734 | | E(DIHE)=0.000 E(IMPR)=664.698 E(VDW )=86.846 E(CDIH)=114.554 | | E(NOE )=522.691 E(PLAN)=29.759 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.02879 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 10100 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11477.151 E(kin)=5813.060 temperature=2880.616 | | Etotal =5664.090 grad(E)=183.105 E(BOND)=1830.095 E(ANGL)=2405.734 | | E(DIHE)=0.000 E(IMPR)=664.698 E(VDW )=96.558 E(CDIH)=114.554 | | E(NOE )=522.691 E(PLAN)=29.759 | ------------------------------------------------------------------------------- NBONDS: found 10075 intra-atom interactions NBONDS: found 10076 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10090 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10216 intra-atom interactions NBONDS: found 10178 intra-atom interactions NBONDS: found 10180 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10071 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11199.317 E(kin)=5650.811 temperature=2800.214 | | Etotal =5548.506 grad(E)=189.695 E(BOND)=1726.106 E(ANGL)=2503.684 | | E(DIHE)=0.000 E(IMPR)=636.310 E(VDW )=87.846 E(CDIH)=77.781 | | E(NOE )=479.832 E(PLAN)=36.947 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.01826 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 10069 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11209.056 E(kin)=5650.811 temperature=2800.214 | | Etotal =5558.245 grad(E)=189.696 E(BOND)=1726.106 E(ANGL)=2503.684 | | E(DIHE)=0.000 E(IMPR)=636.310 E(VDW )=97.584 E(CDIH)=77.781 | | E(NOE )=479.832 E(PLAN)=36.947 | ------------------------------------------------------------------------------- NBONDS: found 10049 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 10001 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 10003 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 9928 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9854 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10764.893 E(kin)=5490.590 temperature=2720.818 | | Etotal =5274.303 grad(E)=185.822 E(BOND)=1590.123 E(ANGL)=2429.801 | | E(DIHE)=0.000 E(IMPR)=699.140 E(VDW )=97.864 E(CDIH)=90.219 | | E(NOE )=341.560 E(PLAN)=25.596 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.00771 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9833 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10775.788 E(kin)=5490.590 temperature=2720.818 | | Etotal =5285.198 grad(E)=185.823 E(BOND)=1590.123 E(ANGL)=2429.801 | | E(DIHE)=0.000 E(IMPR)=699.140 E(VDW )=108.760 E(CDIH)=90.219 | | E(NOE )=341.560 E(PLAN)=25.596 | ------------------------------------------------------------------------------- NBONDS: found 9844 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9825 intra-atom interactions NBONDS: found 9839 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9902 intra-atom interactions NBONDS: found 9905 intra-atom interactions NBONDS: found 9911 intra-atom interactions NBONDS: found 9863 intra-atom interactions NBONDS: found 9835 intra-atom interactions NBONDS: found 9839 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10505.390 E(kin)=5332.872 temperature=2642.662 | | Etotal =5172.518 grad(E)=183.625 E(BOND)=1659.648 E(ANGL)=2279.834 | | E(DIHE)=0.000 E(IMPR)=623.587 E(VDW )=111.135 E(CDIH)=38.765 | | E(NOE )=440.217 E(PLAN)=19.332 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.997231 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9859 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10517.823 E(kin)=5332.872 temperature=2642.662 | | Etotal =5184.952 grad(E)=183.626 E(BOND)=1659.648 E(ANGL)=2279.834 | | E(DIHE)=0.000 E(IMPR)=623.587 E(VDW )=123.569 E(CDIH)=38.765 | | E(NOE )=440.217 E(PLAN)=19.332 | ------------------------------------------------------------------------------- NBONDS: found 9884 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9899 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9861 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9884 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10180.160 E(kin)=5141.105 temperature=2547.633 | | Etotal =5039.055 grad(E)=183.880 E(BOND)=1594.753 E(ANGL)=2071.821 | | E(DIHE)=0.000 E(IMPR)=708.313 E(VDW )=138.705 E(CDIH)=82.192 | | E(NOE )=423.890 E(PLAN)=19.382 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.979859 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9891 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10195.790 E(kin)=5141.105 temperature=2547.633 | | Etotal =5054.685 grad(E)=183.880 E(BOND)=1594.753 E(ANGL)=2071.821 | | E(DIHE)=0.000 E(IMPR)=708.313 E(VDW )=154.334 E(CDIH)=82.192 | | E(NOE )=423.890 E(PLAN)=19.382 | ------------------------------------------------------------------------------- NBONDS: found 9891 intra-atom interactions NBONDS: found 9893 intra-atom interactions NBONDS: found 9890 intra-atom interactions NBONDS: found 9827 intra-atom interactions NBONDS: found 9812 intra-atom interactions NBONDS: found 9774 intra-atom interactions NBONDS: found 9747 intra-atom interactions NBONDS: found 9716 intra-atom interactions NBONDS: found 9669 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9710 intra-atom interactions NBONDS: found 9745 intra-atom interactions NBONDS: found 9751 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9981.174 E(kin)=5102.617 temperature=2528.561 | | Etotal =4878.557 grad(E)=179.464 E(BOND)=1604.555 E(ANGL)=2189.101 | | E(DIHE)=0.000 E(IMPR)=616.245 E(VDW )=129.620 E(CDIH)=12.466 | | E(NOE )=298.076 E(PLAN)=28.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.991593 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9756 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9995.663 E(kin)=5102.617 temperature=2528.561 | | Etotal =4893.046 grad(E)=179.464 E(BOND)=1604.555 E(ANGL)=2189.101 | | E(DIHE)=0.000 E(IMPR)=616.245 E(VDW )=144.109 E(CDIH)=12.466 | | E(NOE )=298.076 E(PLAN)=28.494 | ------------------------------------------------------------------------------- NBONDS: found 9690 intra-atom interactions NBONDS: found 9636 intra-atom interactions NBONDS: found 9605 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9702 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9649 intra-atom interactions NBONDS: found 9654 intra-atom interactions NBONDS: found 9626 intra-atom interactions %atoms "A -7 -GUA -N3 " and "A -8 -CYT -N4 " only 0.01 A apart NBONDS: found 9566 intra-atom interactions NBONDS: found 9593 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9767.716 E(kin)=4973.361 temperature=2464.509 | | Etotal =4794.355 grad(E)=178.049 E(BOND)=1586.977 E(ANGL)=2068.520 | | E(DIHE)=0.000 E(IMPR)=576.082 E(VDW )=129.474 E(CDIH)=46.454 | | E(NOE )=350.602 E(PLAN)=36.245 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.985804 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9580 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9782.017 E(kin)=4973.361 temperature=2464.509 | | Etotal =4808.656 grad(E)=178.051 E(BOND)=1586.977 E(ANGL)=2068.520 | | E(DIHE)=0.000 E(IMPR)=576.082 E(VDW )=143.776 E(CDIH)=46.454 | | E(NOE )=350.602 E(PLAN)=36.245 | ------------------------------------------------------------------------------- NBONDS: found 9505 intra-atom interactions NBONDS: found 9460 intra-atom interactions NBONDS: found 9459 intra-atom interactions NBONDS: found 9391 intra-atom interactions NBONDS: found 9386 intra-atom interactions NBONDS: found 9324 intra-atom interactions NBONDS: found 9301 intra-atom interactions NBONDS: found 9262 intra-atom interactions NBONDS: found 9207 intra-atom interactions NBONDS: found 9204 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9756.913 E(kin)=4986.251 temperature=2470.897 | | Etotal =4770.662 grad(E)=183.567 E(BOND)=1557.379 E(ANGL)=2015.988 | | E(DIHE)=0.000 E(IMPR)=629.431 E(VDW )=151.617 E(CDIH)=59.100 | | E(NOE )=323.078 E(PLAN)=34.070 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.00853 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9220 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9773.921 E(kin)=4986.251 temperature=2470.897 | | Etotal =4787.670 grad(E)=183.569 E(BOND)=1557.379 E(ANGL)=2015.988 | | E(DIHE)=0.000 E(IMPR)=629.431 E(VDW )=168.624 E(CDIH)=59.100 | | E(NOE )=323.078 E(PLAN)=34.070 | ------------------------------------------------------------------------------- NBONDS: found 9236 intra-atom interactions NBONDS: found 9210 intra-atom interactions NBONDS: found 9165 intra-atom interactions NBONDS: found 9121 intra-atom interactions NBONDS: found 9120 intra-atom interactions NBONDS: found 9187 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9124 intra-atom interactions NBONDS: found 9127 intra-atom interactions NBONDS: found 9120 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9531.816 E(kin)=5077.200 temperature=2515.966 | | Etotal =4454.616 grad(E)=174.217 E(BOND)=1441.618 E(ANGL)=1879.248 | | E(DIHE)=0.000 E(IMPR)=629.906 E(VDW )=142.895 E(CDIH)=19.985 | | E(NOE )=316.192 E(PLAN)=24.772 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.04832 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 9104 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9547.636 E(kin)=5077.200 temperature=2515.966 | | Etotal =4470.436 grad(E)=174.219 E(BOND)=1441.618 E(ANGL)=1879.248 | | E(DIHE)=0.000 E(IMPR)=629.906 E(VDW )=158.715 E(CDIH)=19.985 | | E(NOE )=316.192 E(PLAN)=24.772 | ------------------------------------------------------------------------------- NBONDS: found 9093 intra-atom interactions NBONDS: found 9051 intra-atom interactions NBONDS: found 9009 intra-atom interactions NBONDS: found 9021 intra-atom interactions NBONDS: found 8989 intra-atom interactions NBONDS: found 8995 intra-atom interactions NBONDS: found 8919 intra-atom interactions NBONDS: found 8916 intra-atom interactions NBONDS: found 8882 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9241.722 E(kin)=4669.757 temperature=2314.061 | | Etotal =4571.965 grad(E)=174.248 E(BOND)=1477.075 E(ANGL)=1958.335 | | E(DIHE)=0.000 E(IMPR)=598.439 E(VDW )=132.287 E(CDIH)=52.366 | | E(NOE )=323.282 E(PLAN)=30.180 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.984707 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8850 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9256.257 E(kin)=4669.757 temperature=2314.061 | | Etotal =4586.500 grad(E)=174.250 E(BOND)=1477.075 E(ANGL)=1958.335 | | E(DIHE)=0.000 E(IMPR)=598.439 E(VDW )=146.823 E(CDIH)=52.366 | | E(NOE )=323.282 E(PLAN)=30.180 | ------------------------------------------------------------------------------- NBONDS: found 8860 intra-atom interactions NBONDS: found 8814 intra-atom interactions NBONDS: found 8774 intra-atom interactions NBONDS: found 8724 intra-atom interactions NBONDS: found 8717 intra-atom interactions NBONDS: found 8698 intra-atom interactions NBONDS: found 8697 intra-atom interactions NBONDS: found 8700 intra-atom interactions NBONDS: found 8665 intra-atom interactions NBONDS: found 8713 intra-atom interactions NBONDS: found 8725 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9082.904 E(kin)=4636.897 temperature=2297.777 | | Etotal =4446.006 grad(E)=168.455 E(BOND)=1496.975 E(ANGL)=1837.627 | | E(DIHE)=0.000 E(IMPR)=548.703 E(VDW )=136.406 E(CDIH)=12.978 | | E(NOE )=383.102 E(PLAN)=30.215 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.999034 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8740 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9097.810 E(kin)=4636.897 temperature=2297.777 | | Etotal =4460.912 grad(E)=168.460 E(BOND)=1496.975 E(ANGL)=1837.627 | | E(DIHE)=0.000 E(IMPR)=548.703 E(VDW )=151.312 E(CDIH)=12.978 | | E(NOE )=383.102 E(PLAN)=30.215 | ------------------------------------------------------------------------------- NBONDS: found 8755 intra-atom interactions NBONDS: found 8773 intra-atom interactions NBONDS: found 8751 intra-atom interactions NBONDS: found 8709 intra-atom interactions NBONDS: found 8704 intra-atom interactions NBONDS: found 8694 intra-atom interactions NBONDS: found 8707 intra-atom interactions NBONDS: found 8712 intra-atom interactions NBONDS: found 8623 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8960.778 E(kin)=4716.334 temperature=2337.142 | | Etotal =4244.443 grad(E)=172.689 E(BOND)=1392.404 E(ANGL)=1785.847 | | E(DIHE)=0.000 E(IMPR)=525.162 E(VDW )=117.802 E(CDIH)=30.738 | | E(NOE )=362.910 E(PLAN)=29.579 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.03873 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8634 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8973.283 E(kin)=4716.334 temperature=2337.142 | | Etotal =4256.949 grad(E)=172.690 E(BOND)=1392.404 E(ANGL)=1785.847 | | E(DIHE)=0.000 E(IMPR)=525.162 E(VDW )=130.308 E(CDIH)=30.738 | | E(NOE )=362.910 E(PLAN)=29.579 | ------------------------------------------------------------------------------- NBONDS: found 8632 intra-atom interactions NBONDS: found 8577 intra-atom interactions NBONDS: found 8587 intra-atom interactions NBONDS: found 8624 intra-atom interactions NBONDS: found 8650 intra-atom interactions NBONDS: found 8630 intra-atom interactions NBONDS: found 8577 intra-atom interactions NBONDS: found 8535 intra-atom interactions NBONDS: found 8456 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8961.244 E(kin)=4498.547 temperature=2229.219 | | Etotal =4462.697 grad(E)=178.162 E(BOND)=1440.754 E(ANGL)=1895.400 | | E(DIHE)=0.000 E(IMPR)=576.879 E(VDW )=124.792 E(CDIH)=27.360 | | E(NOE )=360.114 E(PLAN)=37.398 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.01328 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8462 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8974.578 E(kin)=4498.547 temperature=2229.219 | | Etotal =4476.031 grad(E)=178.163 E(BOND)=1440.754 E(ANGL)=1895.400 | | E(DIHE)=0.000 E(IMPR)=576.879 E(VDW )=138.126 E(CDIH)=27.360 | | E(NOE )=360.114 E(PLAN)=37.398 | ------------------------------------------------------------------------------- NBONDS: found 8450 intra-atom interactions NBONDS: found 8454 intra-atom interactions NBONDS: found 8438 intra-atom interactions NBONDS: found 8409 intra-atom interactions NBONDS: found 8449 intra-atom interactions NBONDS: found 8462 intra-atom interactions NBONDS: found 8442 intra-atom interactions NBONDS: found 8387 intra-atom interactions NBONDS: found 8392 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8750.490 E(kin)=4371.827 temperature=2166.424 | | Etotal =4378.664 grad(E)=172.913 E(BOND)=1343.691 E(ANGL)=1865.968 | | E(DIHE)=0.000 E(IMPR)=529.233 E(VDW )=106.938 E(CDIH)=40.004 | | E(NOE )=464.261 E(PLAN)=28.568 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.00764 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8378 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8761.495 E(kin)=4371.827 temperature=2166.424 | | Etotal =4389.668 grad(E)=172.915 E(BOND)=1343.691 E(ANGL)=1865.968 | | E(DIHE)=0.000 E(IMPR)=529.233 E(VDW )=117.943 E(CDIH)=40.004 | | E(NOE )=464.261 E(PLAN)=28.568 | ------------------------------------------------------------------------------- NBONDS: found 8417 intra-atom interactions NBONDS: found 8412 intra-atom interactions NBONDS: found 8435 intra-atom interactions NBONDS: found 8437 intra-atom interactions NBONDS: found 8434 intra-atom interactions NBONDS: found 8488 intra-atom interactions NBONDS: found 8505 intra-atom interactions NBONDS: found 8493 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8492.954 E(kin)=4237.868 temperature=2100.042 | | Etotal =4255.085 grad(E)=168.916 E(BOND)=1293.896 E(ANGL)=1908.944 | | E(DIHE)=0.000 E(IMPR)=533.661 E(VDW )=125.889 E(CDIH)=18.601 | | E(NOE )=330.416 E(PLAN)=43.679 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.00002 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8482 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8506.117 E(kin)=4237.868 temperature=2100.042 | | Etotal =4268.249 grad(E)=168.916 E(BOND)=1293.896 E(ANGL)=1908.944 | | E(DIHE)=0.000 E(IMPR)=533.661 E(VDW )=139.052 E(CDIH)=18.601 | | E(NOE )=330.416 E(PLAN)=43.679 | ------------------------------------------------------------------------------- NBONDS: found 8440 intra-atom interactions NBONDS: found 8448 intra-atom interactions NBONDS: found 8450 intra-atom interactions NBONDS: found 8408 intra-atom interactions NBONDS: found 8334 intra-atom interactions NBONDS: found 8292 intra-atom interactions NBONDS: found 8275 intra-atom interactions NBONDS: found 8274 intra-atom interactions NBONDS: found 8302 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8214.418 E(kin)=4229.490 temperature=2095.890 | | Etotal =3984.927 grad(E)=160.689 E(BOND)=1297.757 E(ANGL)=1685.245 | | E(DIHE)=0.000 E(IMPR)=451.021 E(VDW )=131.943 E(CDIH)=17.135 | | E(NOE )=372.900 E(PLAN)=28.927 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.02239 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8304 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8228.139 E(kin)=4229.490 temperature=2095.890 | | Etotal =3998.649 grad(E)=160.690 E(BOND)=1297.757 E(ANGL)=1685.245 | | E(DIHE)=0.000 E(IMPR)=451.021 E(VDW )=145.665 E(CDIH)=17.135 | | E(NOE )=372.900 E(PLAN)=28.927 | ------------------------------------------------------------------------------- NBONDS: found 8286 intra-atom interactions NBONDS: found 8227 intra-atom interactions NBONDS: found 8181 intra-atom interactions NBONDS: found 8172 intra-atom interactions NBONDS: found 8149 intra-atom interactions NBONDS: found 8114 intra-atom interactions NBONDS: found 8140 intra-atom interactions NBONDS: found 8146 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7923.867 E(kin)=4035.370 temperature=1999.695 | | Etotal =3888.496 grad(E)=163.952 E(BOND)=1266.979 E(ANGL)=1631.913 | | E(DIHE)=0.000 E(IMPR)=503.926 E(VDW )=140.327 E(CDIH)=5.384 | | E(NOE )=314.992 E(PLAN)=24.975 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.999848 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8151 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7938.644 E(kin)=4035.370 temperature=1999.695 | | Etotal =3903.274 grad(E)=163.952 E(BOND)=1266.979 E(ANGL)=1631.913 | | E(DIHE)=0.000 E(IMPR)=503.926 E(VDW )=155.104 E(CDIH)=5.384 | | E(NOE )=314.992 E(PLAN)=24.975 | ------------------------------------------------------------------------------- NBONDS: found 8130 intra-atom interactions NBONDS: found 8128 intra-atom interactions NBONDS: found 8087 intra-atom interactions NBONDS: found 8111 intra-atom interactions NBONDS: found 8024 intra-atom interactions NBONDS: found 7966 intra-atom interactions NBONDS: found 7945 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7936.518 E(kin)=3835.080 temperature=1900.443 | | Etotal =4101.438 grad(E)=166.438 E(BOND)=1204.836 E(ANGL)=1774.929 | | E(DIHE)=0.000 E(IMPR)=550.421 E(VDW )=155.031 E(CDIH)=5.404 | | E(NOE )=391.200 E(PLAN)=19.618 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.974586 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7906 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7953.046 E(kin)=3835.080 temperature=1900.443 | | Etotal =4117.966 grad(E)=166.440 E(BOND)=1204.836 E(ANGL)=1774.929 | | E(DIHE)=0.000 E(IMPR)=550.421 E(VDW )=171.559 E(CDIH)=5.404 | | E(NOE )=391.200 E(PLAN)=19.618 | ------------------------------------------------------------------------------- NBONDS: found 7899 intra-atom interactions NBONDS: found 7949 intra-atom interactions NBONDS: found 7955 intra-atom interactions NBONDS: found 7942 intra-atom interactions NBONDS: found 8003 intra-atom interactions NBONDS: found 8021 intra-atom interactions NBONDS: found 8037 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7877.049 E(kin)=3911.134 temperature=1938.131 | | Etotal =3965.915 grad(E)=159.345 E(BOND)=1159.947 E(ANGL)=1754.323 | | E(DIHE)=0.000 E(IMPR)=494.519 E(VDW )=165.058 E(CDIH)=42.203 | | E(NOE )=331.403 E(PLAN)=18.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.02007 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8024 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7894.648 E(kin)=3911.134 temperature=1938.131 | | Etotal =3983.514 grad(E)=159.346 E(BOND)=1159.947 E(ANGL)=1754.323 | | E(DIHE)=0.000 E(IMPR)=494.519 E(VDW )=182.657 E(CDIH)=42.203 | | E(NOE )=331.403 E(PLAN)=18.462 | ------------------------------------------------------------------------------- NBONDS: found 8044 intra-atom interactions NBONDS: found 8053 intra-atom interactions NBONDS: found 8040 intra-atom interactions NBONDS: found 8029 intra-atom interactions NBONDS: found 7993 intra-atom interactions NBONDS: found 8037 intra-atom interactions NBONDS: found 8010 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7665.739 E(kin)=3797.186 temperature=1881.665 | | Etotal =3868.553 grad(E)=157.671 E(BOND)=1228.974 E(ANGL)=1591.114 | | E(DIHE)=0.000 E(IMPR)=492.070 E(VDW )=172.410 E(CDIH)=17.740 | | E(NOE )=349.298 E(PLAN)=16.947 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.01712 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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)=7684.041 E(kin)=3797.186 temperature=1881.665 | | Etotal =3886.855 grad(E)=157.671 E(BOND)=1228.974 E(ANGL)=1591.114 | | E(DIHE)=0.000 E(IMPR)=492.070 E(VDW )=190.711 E(CDIH)=17.740 | | E(NOE )=349.298 E(PLAN)=16.947 | ------------------------------------------------------------------------------- NBONDS: found 8029 intra-atom interactions NBONDS: found 7988 intra-atom interactions NBONDS: found 7932 intra-atom interactions NBONDS: found 7941 intra-atom interactions NBONDS: found 7913 intra-atom interactions NBONDS: found 7955 intra-atom interactions NBONDS: found 7978 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7445.126 E(kin)=3758.166 temperature=1862.329 | | Etotal =3686.960 grad(E)=156.872 E(BOND)=1197.347 E(ANGL)=1413.018 | | E(DIHE)=0.000 E(IMPR)=475.974 E(VDW )=223.848 E(CDIH)=21.882 | | E(NOE )=329.239 E(PLAN)=25.653 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.03463 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 8017 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7469.365 E(kin)=3758.166 temperature=1862.329 | | Etotal =3711.199 grad(E)=156.872 E(BOND)=1197.347 E(ANGL)=1413.018 | | E(DIHE)=0.000 E(IMPR)=475.974 E(VDW )=248.086 E(CDIH)=21.882 | | E(NOE )=329.239 E(PLAN)=25.653 | ------------------------------------------------------------------------------- NBONDS: found 8006 intra-atom interactions NBONDS: found 8027 intra-atom interactions NBONDS: found 8043 intra-atom interactions NBONDS: found 8031 intra-atom interactions NBONDS: found 8022 intra-atom interactions NBONDS: found 8039 intra-atom interactions NBONDS: found 8021 intra-atom interactions NBONDS: found 8010 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7227.665 E(kin)=3562.375 temperature=1765.307 | | Etotal =3665.290 grad(E)=157.415 E(BOND)=1121.032 E(ANGL)=1562.065 | | E(DIHE)=0.000 E(IMPR)=473.382 E(VDW )=209.057 E(CDIH)=9.645 | | E(NOE )=271.389 E(PLAN)=18.720 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.00875 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7966 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7249.859 E(kin)=3562.375 temperature=1765.307 | | Etotal =3687.484 grad(E)=157.419 E(BOND)=1121.032 E(ANGL)=1562.065 | | E(DIHE)=0.000 E(IMPR)=473.382 E(VDW )=231.251 E(CDIH)=9.645 | | E(NOE )=271.389 E(PLAN)=18.720 | ------------------------------------------------------------------------------- NBONDS: found 7954 intra-atom interactions NBONDS: found 7923 intra-atom interactions NBONDS: found 7913 intra-atom interactions NBONDS: found 7876 intra-atom interactions NBONDS: found 7871 intra-atom interactions NBONDS: found 7865 intra-atom interactions NBONDS: found 7807 intra-atom interactions NBONDS: found 7772 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6842.521 E(kin)=3348.448 temperature=1659.297 | | Etotal =3494.073 grad(E)=155.016 E(BOND)=1090.057 E(ANGL)=1539.449 | | E(DIHE)=0.000 E(IMPR)=440.877 E(VDW )=126.500 E(CDIH)=16.737 | | E(NOE )=257.079 E(PLAN)=23.373 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.976057 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7772 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6854.771 E(kin)=3348.448 temperature=1659.297 | | Etotal =3506.322 grad(E)=155.023 E(BOND)=1090.057 E(ANGL)=1539.449 | | E(DIHE)=0.000 E(IMPR)=440.877 E(VDW )=138.750 E(CDIH)=16.737 | | E(NOE )=257.079 E(PLAN)=23.373 | ------------------------------------------------------------------------------- NBONDS: found 7807 intra-atom interactions NBONDS: found 7769 intra-atom interactions NBONDS: found 7742 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7670 intra-atom interactions NBONDS: found 7665 intra-atom interactions NBONDS: found 7740 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6784.664 E(kin)=3350.828 temperature=1660.476 | | Etotal =3433.837 grad(E)=152.956 E(BOND)=986.583 E(ANGL)=1509.533 | | E(DIHE)=0.000 E(IMPR)=466.055 E(VDW )=155.888 E(CDIH)=9.863 | | E(NOE )=281.402 E(PLAN)=24.513 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.00635 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7774 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6800.384 E(kin)=3350.828 temperature=1660.476 | | Etotal =3449.556 grad(E)=152.962 E(BOND)=986.583 E(ANGL)=1509.533 | | E(DIHE)=0.000 E(IMPR)=466.055 E(VDW )=171.607 E(CDIH)=9.863 | | E(NOE )=281.402 E(PLAN)=24.513 | ------------------------------------------------------------------------------- NBONDS: found 7762 intra-atom interactions NBONDS: found 7793 intra-atom interactions NBONDS: found 7735 intra-atom interactions NBONDS: found 7710 intra-atom interactions NBONDS: found 7731 intra-atom interactions NBONDS: found 7680 intra-atom interactions NBONDS: found 7646 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6631.915 E(kin)=3198.199 temperature=1584.842 | | Etotal =3433.716 grad(E)=155.823 E(BOND)=1056.079 E(ANGL)=1448.029 | | E(DIHE)=0.000 E(IMPR)=440.735 E(VDW )=172.041 E(CDIH)=27.841 | | E(NOE )=254.948 E(PLAN)=34.042 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.990526 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7654 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6649.491 E(kin)=3198.199 temperature=1584.842 | | Etotal =3451.292 grad(E)=155.822 E(BOND)=1056.079 E(ANGL)=1448.029 | | E(DIHE)=0.000 E(IMPR)=440.735 E(VDW )=189.617 E(CDIH)=27.841 | | E(NOE )=254.948 E(PLAN)=34.042 | ------------------------------------------------------------------------------- NBONDS: found 7611 intra-atom interactions NBONDS: found 7577 intra-atom interactions NBONDS: found 7575 intra-atom interactions NBONDS: found 7572 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7626 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6361.256 E(kin)=3057.278 temperature=1515.010 | | Etotal =3303.978 grad(E)=148.704 E(BOND)=999.410 E(ANGL)=1387.109 | | E(DIHE)=0.000 E(IMPR)=415.414 E(VDW )=158.501 E(CDIH)=14.738 | | E(NOE )=288.184 E(PLAN)=40.622 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.977426 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7607 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6376.675 E(kin)=3057.278 temperature=1515.010 | | Etotal =3319.397 grad(E)=148.709 E(BOND)=999.410 E(ANGL)=1387.109 | | E(DIHE)=0.000 E(IMPR)=415.414 E(VDW )=173.919 E(CDIH)=14.738 | | E(NOE )=288.184 E(PLAN)=40.622 | ------------------------------------------------------------------------------- NBONDS: found 7613 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7614 intra-atom interactions NBONDS: found 7675 intra-atom interactions NBONDS: found 7681 intra-atom interactions NBONDS: found 7686 intra-atom interactions NBONDS: found 7686 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6223.852 E(kin)=2839.599 temperature=1407.141 | | Etotal =3384.253 grad(E)=148.248 E(BOND)=1011.592 E(ANGL)=1497.948 | | E(DIHE)=0.000 E(IMPR)=442.370 E(VDW )=148.022 E(CDIH)=7.231 | | E(NOE )=247.441 E(PLAN)=29.649 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.938094 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7664 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6238.049 E(kin)=2839.599 temperature=1407.141 | | Etotal =3398.450 grad(E)=148.253 E(BOND)=1011.592 E(ANGL)=1497.948 | | E(DIHE)=0.000 E(IMPR)=442.370 E(VDW )=162.219 E(CDIH)=7.231 | | E(NOE )=247.441 E(PLAN)=29.649 | ------------------------------------------------------------------------------- NBONDS: found 7652 intra-atom interactions NBONDS: found 7627 intra-atom interactions NBONDS: found 7655 intra-atom interactions NBONDS: found 7687 intra-atom interactions NBONDS: found 7666 intra-atom interactions NBONDS: found 7686 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6028.618 E(kin)=2938.601 temperature=1456.200 | | Etotal =3090.017 grad(E)=141.998 E(BOND)=956.299 E(ANGL)=1346.518 | | E(DIHE)=0.000 E(IMPR)=352.501 E(VDW )=169.640 E(CDIH)=8.286 | | E(NOE )=226.685 E(PLAN)=30.086 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.00428 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7664 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6045.252 E(kin)=2938.601 temperature=1456.200 | | Etotal =3106.652 grad(E)=141.999 E(BOND)=956.299 E(ANGL)=1346.518 | | E(DIHE)=0.000 E(IMPR)=352.501 E(VDW )=186.275 E(CDIH)=8.286 | | E(NOE )=226.685 E(PLAN)=30.086 | ------------------------------------------------------------------------------- NBONDS: found 7673 intra-atom interactions NBONDS: found 7639 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7672 intra-atom interactions NBONDS: found 7664 intra-atom interactions NBONDS: found 7638 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5879.300 E(kin)=2775.944 temperature=1375.597 | | Etotal =3103.356 grad(E)=143.534 E(BOND)=973.225 E(ANGL)=1337.910 | | E(DIHE)=0.000 E(IMPR)=369.409 E(VDW )=155.324 E(CDIH)=15.956 | | E(NOE )=231.832 E(PLAN)=19.700 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.982569 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7636 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5893.709 E(kin)=2775.944 temperature=1375.597 | | Etotal =3117.765 grad(E)=143.534 E(BOND)=973.225 E(ANGL)=1337.910 | | E(DIHE)=0.000 E(IMPR)=369.409 E(VDW )=169.733 E(CDIH)=15.956 | | E(NOE )=231.832 E(PLAN)=19.700 | ------------------------------------------------------------------------------- NBONDS: found 7602 intra-atom interactions NBONDS: found 7636 intra-atom interactions NBONDS: found 7574 intra-atom interactions NBONDS: found 7557 intra-atom interactions NBONDS: found 7533 intra-atom interactions NBONDS: found 7512 intra-atom interactions NBONDS: found 7505 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5598.721 E(kin)=2704.119 temperature=1340.004 | | Etotal =2894.602 grad(E)=136.255 E(BOND)=888.791 E(ANGL)=1329.360 | | E(DIHE)=0.000 E(IMPR)=330.734 E(VDW )=111.234 E(CDIH)=16.261 | | E(NOE )=194.304 E(PLAN)=23.918 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.992596 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7481 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5608.088 E(kin)=2704.119 temperature=1340.004 | | Etotal =2903.969 grad(E)=136.259 E(BOND)=888.791 E(ANGL)=1329.360 | | E(DIHE)=0.000 E(IMPR)=330.734 E(VDW )=120.600 E(CDIH)=16.261 | | E(NOE )=194.304 E(PLAN)=23.918 | ------------------------------------------------------------------------------- NBONDS: found 7447 intra-atom interactions NBONDS: found 7432 intra-atom interactions NBONDS: found 7423 intra-atom interactions NBONDS: found 7448 intra-atom interactions NBONDS: found 7433 intra-atom interactions NBONDS: found 7430 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5370.433 E(kin)=2565.019 temperature=1271.074 | | Etotal =2805.414 grad(E)=133.463 E(BOND)=875.222 E(ANGL)=1247.247 | | E(DIHE)=0.000 E(IMPR)=302.996 E(VDW )=151.326 E(CDIH)=9.754 | | E(NOE )=204.747 E(PLAN)=14.123 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.977750 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7457 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5384.395 E(kin)=2565.019 temperature=1271.074 | | Etotal =2819.376 grad(E)=133.461 E(BOND)=875.222 E(ANGL)=1247.247 | | E(DIHE)=0.000 E(IMPR)=302.996 E(VDW )=165.288 E(CDIH)=9.754 | | E(NOE )=204.747 E(PLAN)=14.123 | ------------------------------------------------------------------------------- NBONDS: found 7392 intra-atom interactions NBONDS: found 7414 intra-atom interactions NBONDS: found 7416 intra-atom interactions NBONDS: found 7442 intra-atom interactions NBONDS: found 7441 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5201.539 E(kin)=2578.567 temperature=1277.788 | | Etotal =2622.972 grad(E)=132.478 E(BOND)=785.133 E(ANGL)=1131.939 | | E(DIHE)=0.000 E(IMPR)=329.203 E(VDW )=163.720 E(CDIH)=32.280 | | E(NOE )=162.159 E(PLAN)=18.538 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.02223 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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)=5216.511 E(kin)=2578.567 temperature=1277.788 | | Etotal =2637.944 grad(E)=132.485 E(BOND)=785.133 E(ANGL)=1131.939 | | E(DIHE)=0.000 E(IMPR)=329.203 E(VDW )=178.691 E(CDIH)=32.280 | | E(NOE )=162.159 E(PLAN)=18.538 | ------------------------------------------------------------------------------- NBONDS: found 7485 intra-atom interactions NBONDS: found 7474 intra-atom interactions NBONDS: found 7496 intra-atom interactions NBONDS: found 7482 intra-atom interactions NBONDS: found 7464 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4965.891 E(kin)=2410.099 temperature=1194.305 | | Etotal =2555.791 grad(E)=130.461 E(BOND)=763.726 E(ANGL)=1147.018 | | E(DIHE)=0.000 E(IMPR)=292.572 E(VDW )=153.522 E(CDIH)=16.809 | | E(NOE )=160.227 E(PLAN)=21.917 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.995255 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7490 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4979.393 E(kin)=2410.099 temperature=1194.305 | | Etotal =2569.294 grad(E)=130.465 E(BOND)=763.726 E(ANGL)=1147.018 | | E(DIHE)=0.000 E(IMPR)=292.572 E(VDW )=167.025 E(CDIH)=16.809 | | E(NOE )=160.227 E(PLAN)=21.917 | ------------------------------------------------------------------------------- NBONDS: found 7517 intra-atom interactions NBONDS: found 7517 intra-atom interactions NBONDS: found 7548 intra-atom interactions NBONDS: found 7544 intra-atom interactions NBONDS: found 7542 intra-atom interactions NBONDS: found 7553 intra-atom interactions NBONDS: found 7532 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4714.671 E(kin)=2460.537 temperature=1219.299 | | Etotal =2254.133 grad(E)=118.994 E(BOND)=728.555 E(ANGL)=947.732 | | E(DIHE)=0.000 E(IMPR)=263.091 E(VDW )=132.992 E(CDIH)=12.265 | | E(NOE )=153.190 E(PLAN)=16.308 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.06026 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7506 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4726.062 E(kin)=2460.537 temperature=1219.299 | | Etotal =2265.525 grad(E)=119.002 E(BOND)=728.555 E(ANGL)=947.732 | | E(DIHE)=0.000 E(IMPR)=263.091 E(VDW )=144.383 E(CDIH)=12.265 | | E(NOE )=153.190 E(PLAN)=16.308 | ------------------------------------------------------------------------------- NBONDS: found 7470 intra-atom interactions NBONDS: found 7481 intra-atom interactions NBONDS: found 7448 intra-atom interactions NBONDS: found 7435 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7386 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4533.459 E(kin)=2170.504 temperature=1075.576 | | Etotal =2362.955 grad(E)=124.558 E(BOND)=774.482 E(ANGL)=1024.745 | | E(DIHE)=0.000 E(IMPR)=258.177 E(VDW )=133.907 E(CDIH)=4.175 | | E(NOE )=151.661 E(PLAN)=15.808 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.977796 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7413 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4544.487 E(kin)=2170.504 temperature=1075.576 | | Etotal =2373.983 grad(E)=124.560 E(BOND)=774.482 E(ANGL)=1024.745 | | E(DIHE)=0.000 E(IMPR)=258.177 E(VDW )=144.935 E(CDIH)=4.175 | | E(NOE )=151.661 E(PLAN)=15.808 | ------------------------------------------------------------------------------- NBONDS: found 7382 intra-atom interactions NBONDS: found 7418 intra-atom interactions NBONDS: found 7408 intra-atom interactions NBONDS: found 7361 intra-atom interactions NBONDS: found 7375 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4425.626 E(kin)=2168.418 temperature=1074.542 | | Etotal =2257.208 grad(E)=116.907 E(BOND)=690.107 E(ANGL)=926.793 | | E(DIHE)=0.000 E(IMPR)=262.083 E(VDW )=131.139 E(CDIH)=14.094 | | E(NOE )=210.929 E(PLAN)=22.062 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.02337 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7399 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4436.095 E(kin)=2168.418 temperature=1074.542 | | Etotal =2267.676 grad(E)=116.912 E(BOND)=690.107 E(ANGL)=926.793 | | E(DIHE)=0.000 E(IMPR)=262.083 E(VDW )=141.608 E(CDIH)=14.094 | | E(NOE )=210.929 E(PLAN)=22.062 | ------------------------------------------------------------------------------- NBONDS: found 7373 intra-atom interactions NBONDS: found 7431 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7410 intra-atom interactions NBONDS: found 7365 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4184.579 E(kin)=2068.898 temperature=1025.226 | | Etotal =2115.680 grad(E)=114.728 E(BOND)=689.197 E(ANGL)=863.118 | | E(DIHE)=0.000 E(IMPR)=237.425 E(VDW )=135.699 E(CDIH)=8.710 | | E(NOE )=153.352 E(PLAN)=28.179 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.02523 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7371 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4195.738 E(kin)=2068.898 temperature=1025.226 | | Etotal =2126.839 grad(E)=114.730 E(BOND)=689.197 E(ANGL)=863.118 | | E(DIHE)=0.000 E(IMPR)=237.425 E(VDW )=146.858 E(CDIH)=8.710 | | E(NOE )=153.352 E(PLAN)=28.179 | ------------------------------------------------------------------------------- NBONDS: found 7315 intra-atom interactions NBONDS: found 7352 intra-atom interactions NBONDS: found 7372 intra-atom interactions NBONDS: found 7367 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3993.467 E(kin)=1864.575 temperature=923.975 | | Etotal =2128.892 grad(E)=116.546 E(BOND)=638.022 E(ANGL)=951.631 | | E(DIHE)=0.000 E(IMPR)=229.077 E(VDW )=127.815 E(CDIH)=17.278 | | E(NOE )=147.815 E(PLAN)=17.254 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.972605 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7381 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4003.588 E(kin)=1864.575 temperature=923.975 | | Etotal =2139.013 grad(E)=116.549 E(BOND)=638.022 E(ANGL)=951.631 | | E(DIHE)=0.000 E(IMPR)=229.077 E(VDW )=137.936 E(CDIH)=17.278 | | E(NOE )=147.815 E(PLAN)=17.254 | ------------------------------------------------------------------------------- NBONDS: found 7376 intra-atom interactions NBONDS: found 7345 intra-atom interactions NBONDS: found 7366 intra-atom interactions NBONDS: found 7418 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3796.392 E(kin)=1786.786 temperature=885.427 | | Etotal =2009.607 grad(E)=110.480 E(BOND)=665.695 E(ANGL)=829.211 | | E(DIHE)=0.000 E(IMPR)=219.334 E(VDW )=109.299 E(CDIH)=9.643 | | E(NOE )=156.681 E(PLAN)=19.743 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.983808 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7414 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3804.598 E(kin)=1786.786 temperature=885.427 | | Etotal =2017.813 grad(E)=110.485 E(BOND)=665.695 E(ANGL)=829.211 | | E(DIHE)=0.000 E(IMPR)=219.334 E(VDW )=117.505 E(CDIH)=9.643 | | E(NOE )=156.681 E(PLAN)=19.743 | ------------------------------------------------------------------------------- NBONDS: found 7476 intra-atom interactions NBONDS: found 7499 intra-atom interactions NBONDS: found 7486 intra-atom interactions NBONDS: found 7534 intra-atom interactions NBONDS: found 7536 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3642.611 E(kin)=1668.876 temperature=826.998 | | Etotal =1973.735 grad(E)=113.585 E(BOND)=611.491 E(ANGL)=802.817 | | E(DIHE)=0.000 E(IMPR)=225.178 E(VDW )=131.352 E(CDIH)=18.036 | | E(NOE )=168.686 E(PLAN)=16.174 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.972939 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7531 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3651.998 E(kin)=1668.876 temperature=826.998 | | Etotal =1983.122 grad(E)=113.585 E(BOND)=611.491 E(ANGL)=802.817 | | E(DIHE)=0.000 E(IMPR)=225.178 E(VDW )=140.739 E(CDIH)=18.036 | | E(NOE )=168.686 E(PLAN)=16.174 | ------------------------------------------------------------------------------- NBONDS: found 7564 intra-atom interactions NBONDS: found 7556 intra-atom interactions NBONDS: found 7576 intra-atom interactions NBONDS: found 7651 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3433.307 E(kin)=1592.710 temperature=789.255 | | Etotal =1840.597 grad(E)=106.428 E(BOND)=521.631 E(ANGL)=835.325 | | E(DIHE)=0.000 E(IMPR)=204.565 E(VDW )=129.322 E(CDIH)=2.760 | | E(NOE )=124.696 E(PLAN)=22.299 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.986568 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7641 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3442.642 E(kin)=1592.710 temperature=789.255 | | Etotal =1849.933 grad(E)=106.426 E(BOND)=521.631 E(ANGL)=835.325 | | E(DIHE)=0.000 E(IMPR)=204.565 E(VDW )=138.657 E(CDIH)=2.760 | | E(NOE )=124.696 E(PLAN)=22.299 | ------------------------------------------------------------------------------- NBONDS: found 7629 intra-atom interactions NBONDS: found 7602 intra-atom interactions NBONDS: found 7592 intra-atom interactions NBONDS: found 7611 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3213.485 E(kin)=1547.969 temperature=767.083 | | Etotal =1665.517 grad(E)=103.087 E(BOND)=481.475 E(ANGL)=709.688 | | E(DIHE)=0.000 E(IMPR)=188.328 E(VDW )=154.079 E(CDIH)=9.221 | | E(NOE )=107.808 E(PLAN)=14.919 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.02278 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7621 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3225.434 E(kin)=1547.969 temperature=767.083 | | Etotal =1677.465 grad(E)=103.104 E(BOND)=481.475 E(ANGL)=709.688 | | E(DIHE)=0.000 E(IMPR)=188.328 E(VDW )=166.027 E(CDIH)=9.221 | | E(NOE )=107.808 E(PLAN)=14.919 | ------------------------------------------------------------------------------- NBONDS: found 7569 intra-atom interactions NBONDS: found 7456 intra-atom interactions NBONDS: found 7441 intra-atom interactions NBONDS: found 7366 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3016.421 E(kin)=1399.991 temperature=693.754 | | Etotal =1616.430 grad(E)=98.578 E(BOND)=495.048 E(ANGL)=694.762 | | E(DIHE)=0.000 E(IMPR)=189.287 E(VDW )=118.514 E(CDIH)=0.895 | | E(NOE )=104.550 E(PLAN)=13.373 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.991078 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7366 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3024.924 E(kin)=1399.991 temperature=693.754 | | Etotal =1624.932 grad(E)=98.588 E(BOND)=495.048 E(ANGL)=694.762 | | E(DIHE)=0.000 E(IMPR)=189.287 E(VDW )=127.016 E(CDIH)=0.895 | | E(NOE )=104.550 E(PLAN)=13.373 | ------------------------------------------------------------------------------- NBONDS: found 7369 intra-atom interactions NBONDS: found 7361 intra-atom interactions NBONDS: found 7351 intra-atom interactions NBONDS: found 7326 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2828.972 E(kin)=1311.360 temperature=649.834 | | Etotal =1517.612 grad(E)=96.909 E(BOND)=477.915 E(ANGL)=644.108 | | E(DIHE)=0.000 E(IMPR)=154.941 E(VDW )=130.409 E(CDIH)=6.221 | | E(NOE )=84.611 E(PLAN)=19.406 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.999745 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7341 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2838.892 E(kin)=1311.360 temperature=649.834 | | Etotal =1527.532 grad(E)=96.923 E(BOND)=477.915 E(ANGL)=644.108 | | E(DIHE)=0.000 E(IMPR)=154.941 E(VDW )=140.329 E(CDIH)=6.221 | | E(NOE )=84.611 E(PLAN)=19.406 | ------------------------------------------------------------------------------- NBONDS: found 7334 intra-atom interactions NBONDS: found 7297 intra-atom interactions NBONDS: found 7282 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2636.410 E(kin)=1226.159 temperature=607.613 | | Etotal =1410.251 grad(E)=93.053 E(BOND)=389.959 E(ANGL)=633.130 | | E(DIHE)=0.000 E(IMPR)=156.405 E(VDW )=123.592 E(CDIH)=2.495 | | E(NOE )=85.555 E(PLAN)=19.116 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.01269 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7267 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2645.619 E(kin)=1226.159 temperature=607.613 | | Etotal =1419.460 grad(E)=93.056 E(BOND)=389.959 E(ANGL)=633.130 | | E(DIHE)=0.000 E(IMPR)=156.405 E(VDW )=132.802 E(CDIH)=2.495 | | E(NOE )=85.555 E(PLAN)=19.116 | ------------------------------------------------------------------------------- NBONDS: found 7213 intra-atom interactions NBONDS: found 7214 intra-atom interactions NBONDS: found 7187 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2427.867 E(kin)=1155.483 temperature=572.590 | | Etotal =1272.384 grad(E)=85.199 E(BOND)=367.808 E(ANGL)=519.617 | | E(DIHE)=0.000 E(IMPR)=149.836 E(VDW )=131.912 E(CDIH)=2.165 | | E(NOE )=88.045 E(PLAN)=13.002 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.04107 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7222 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2437.769 E(kin)=1155.483 temperature=572.590 | | Etotal =1282.286 grad(E)=85.206 E(BOND)=367.808 E(ANGL)=519.617 | | E(DIHE)=0.000 E(IMPR)=149.836 E(VDW )=141.814 E(CDIH)=2.165 | | E(NOE )=88.045 E(PLAN)=13.002 | ------------------------------------------------------------------------------- NBONDS: found 7229 intra-atom interactions NBONDS: found 7286 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2273.429 E(kin)=997.536 temperature=494.321 | | Etotal =1275.893 grad(E)=86.920 E(BOND)=383.613 E(ANGL)=501.851 | | E(DIHE)=0.000 E(IMPR)=146.596 E(VDW )=142.256 E(CDIH)=1.805 | | E(NOE )=83.633 E(PLAN)=16.138 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.988642 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7287 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2284.605 E(kin)=997.536 temperature=494.321 | | Etotal =1287.068 grad(E)=86.922 E(BOND)=383.613 E(ANGL)=501.851 | | E(DIHE)=0.000 E(IMPR)=146.596 E(VDW )=153.432 E(CDIH)=1.805 | | E(NOE )=83.633 E(PLAN)=16.138 | ------------------------------------------------------------------------------- NBONDS: found 7272 intra-atom interactions NBONDS: found 7265 intra-atom interactions NBONDS: found 7294 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2072.886 E(kin)=924.192 temperature=457.976 | | Etotal =1148.694 grad(E)=77.716 E(BOND)=288.957 E(ANGL)=495.015 | | E(DIHE)=0.000 E(IMPR)=127.067 E(VDW )=142.077 E(CDIH)=4.168 | | E(NOE )=73.443 E(PLAN)=17.967 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.01772 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7295 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2083.747 E(kin)=924.192 temperature=457.976 | | Etotal =1159.555 grad(E)=77.730 E(BOND)=288.957 E(ANGL)=495.015 | | E(DIHE)=0.000 E(IMPR)=127.067 E(VDW )=152.937 E(CDIH)=4.168 | | E(NOE )=73.443 E(PLAN)=17.967 | ------------------------------------------------------------------------------- NBONDS: found 7289 intra-atom interactions NBONDS: found 7291 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1874.112 E(kin)=790.409 temperature=391.681 | | Etotal =1083.703 grad(E)=76.708 E(BOND)=281.227 E(ANGL)=468.449 | | E(DIHE)=0.000 E(IMPR)=113.000 E(VDW )=132.101 E(CDIH)=9.920 | | E(NOE )=64.063 E(PLAN)=14.943 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 0.979202 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7264 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1883.835 E(kin)=790.409 temperature=391.681 | | Etotal =1093.427 grad(E)=76.702 E(BOND)=281.227 E(ANGL)=468.449 | | E(DIHE)=0.000 E(IMPR)=113.000 E(VDW )=141.825 E(CDIH)=9.920 | | E(NOE )=64.063 E(PLAN)=14.943 | ------------------------------------------------------------------------------- NBONDS: found 7251 intra-atom interactions NBONDS: found 7236 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1675.969 E(kin)=713.572 temperature=353.605 | | Etotal =962.397 grad(E)=69.061 E(BOND)=256.566 E(ANGL)=391.463 | | E(DIHE)=0.000 E(IMPR)=96.827 E(VDW )=123.963 E(CDIH)=2.448 | | E(NOE )=77.615 E(PLAN)=13.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.01030 (real) X-PLOR> if ($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] : 0.00001 0.00000 0.00000 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] : 0.00001 0.00000 0.00000 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 7256 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1685.009 E(kin)=713.572 temperature=353.605 | | Etotal =971.437 grad(E)=69.045 E(BOND)=256.566 E(ANGL)=391.463 | | E(DIHE)=0.000 E(IMPR)=96.827 E(VDW )=133.002 E(CDIH)=2.448 | | E(NOE )=77.615 E(PLAN)=13.516 | ------------------------------------------------------------------------------- NBONDS: found 7237 intra-atom interactions NBONDS: found 7266 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1475.302 E(kin)=609.979 temperature=302.270 | | Etotal =865.323 grad(E)=65.007 E(BOND)=222.353 E(ANGL)=342.454 | | E(DIHE)=0.000 E(IMPR)=89.474 E(VDW )=133.851 E(CDIH)=3.248 | | E(NOE )=59.738 E(PLAN)=14.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 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 $CRITICAL set to 1.00757 (real) X-PLOR> if ($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 =347.641 grad(E)=8.842 E(BOND)=12.676 E(ANGL)=123.119 | | E(DIHE)=0.000 E(IMPR)=21.193 E(VDW )=130.157 E(CDIH)=0.499 | | E(NOE )=46.238 E(PLAN)=13.760 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =311.224 grad(E)=3.497 E(BOND)=7.512 E(ANGL)=107.925 | | E(DIHE)=0.000 E(IMPR)=14.576 E(VDW )=129.101 E(CDIH)=0.235 | | E(NOE )=38.610 E(PLAN)=13.265 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =300.576 grad(E)=3.268 E(BOND)=6.887 E(ANGL)=102.883 | | E(DIHE)=0.000 E(IMPR)=13.125 E(VDW )=129.032 E(CDIH)=0.374 | | E(NOE )=35.914 E(PLAN)=12.361 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =293.012 grad(E)=2.078 E(BOND)=6.152 E(ANGL)=99.286 | | E(DIHE)=0.000 E(IMPR)=11.922 E(VDW )=128.047 E(CDIH)=0.340 | | E(NOE )=35.601 E(PLAN)=11.664 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =288.844 grad(E)=2.143 E(BOND)=6.149 E(ANGL)=96.858 | | E(DIHE)=0.000 E(IMPR)=11.513 E(VDW )=127.061 E(CDIH)=0.463 | | E(NOE )=35.530 E(PLAN)=11.271 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =285.177 grad(E)=2.009 E(BOND)=6.015 E(ANGL)=95.140 | | E(DIHE)=0.000 E(IMPR)=11.101 E(VDW )=126.308 E(CDIH)=0.339 | | E(NOE )=35.358 E(PLAN)=10.915 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =282.078 grad(E)=1.906 E(BOND)=6.034 E(ANGL)=92.829 | | E(DIHE)=0.000 E(IMPR)=11.059 E(VDW )=126.504 E(CDIH)=0.231 | | E(NOE )=34.848 E(PLAN)=10.573 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =279.430 grad(E)=2.456 E(BOND)=6.101 E(ANGL)=91.237 | | E(DIHE)=0.000 E(IMPR)=10.789 E(VDW )=125.390 E(CDIH)=0.278 | | E(NOE )=35.228 E(PLAN)=10.407 | ------------------------------------------------------------------------------- NBONDS: found 7311 intra-atom interactions --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =277.520 grad(E)=1.454 E(BOND)=5.964 E(ANGL)=90.178 | | E(DIHE)=0.000 E(IMPR)=10.708 E(VDW )=125.293 E(CDIH)=0.244 | | E(NOE )=34.774 E(PLAN)=10.359 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =275.956 grad(E)=1.031 E(BOND)=5.882 E(ANGL)=89.979 | | E(DIHE)=0.000 E(IMPR)=10.480 E(VDW )=124.639 E(CDIH)=0.197 | | E(NOE )=34.474 E(PLAN)=10.305 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =274.818 grad(E)=1.104 E(BOND)=5.804 E(ANGL)=89.587 | | E(DIHE)=0.000 E(IMPR)=10.387 E(VDW )=124.333 E(CDIH)=0.195 | | E(NOE )=34.239 E(PLAN)=10.273 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =273.696 grad(E)=0.992 E(BOND)=5.670 E(ANGL)=89.077 | | E(DIHE)=0.000 E(IMPR)=10.314 E(VDW )=123.889 E(CDIH)=0.250 | | E(NOE )=34.211 E(PLAN)=10.284 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =272.801 grad(E)=1.023 E(BOND)=5.617 E(ANGL)=88.767 | | E(DIHE)=0.000 E(IMPR)=10.355 E(VDW )=123.303 E(CDIH)=0.232 | | E(NOE )=34.343 E(PLAN)=10.184 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =271.791 grad(E)=1.379 E(BOND)=5.640 E(ANGL)=88.634 | | E(DIHE)=0.000 E(IMPR)=10.382 E(VDW )=122.909 E(CDIH)=0.205 | | E(NOE )=34.106 E(PLAN)=9.915 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =270.698 grad(E)=1.060 E(BOND)=5.491 E(ANGL)=88.099 | | E(DIHE)=0.000 E(IMPR)=10.411 E(VDW )=122.534 E(CDIH)=0.183 | | E(NOE )=34.303 E(PLAN)=9.677 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =269.707 grad(E)=0.772 E(BOND)=5.486 E(ANGL)=87.215 | | E(DIHE)=0.000 E(IMPR)=10.499 E(VDW )=122.682 E(CDIH)=0.194 | | E(NOE )=34.015 E(PLAN)=9.616 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =268.913 grad(E)=0.916 E(BOND)=5.410 E(ANGL)=86.678 | | E(DIHE)=0.000 E(IMPR)=10.488 E(VDW )=122.878 E(CDIH)=0.186 | | E(NOE )=33.626 E(PLAN)=9.647 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =268.177 grad(E)=0.984 E(BOND)=5.395 E(ANGL)=86.571 | | E(DIHE)=0.000 E(IMPR)=10.384 E(VDW )=123.025 E(CDIH)=0.146 | | E(NOE )=33.012 E(PLAN)=9.643 | ------------------------------------------------------------------------------- NBONDS: found 7312 intra-atom interactions --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =267.546 grad(E)=0.748 E(BOND)=5.413 E(ANGL)=86.473 | | E(DIHE)=0.000 E(IMPR)=10.361 E(VDW )=122.694 E(CDIH)=0.161 | | E(NOE )=32.950 E(PLAN)=9.494 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =266.895 grad(E)=0.808 E(BOND)=5.404 E(ANGL)=86.069 | | E(DIHE)=0.000 E(IMPR)=10.362 E(VDW )=122.565 E(CDIH)=0.153 | | E(NOE )=32.956 E(PLAN)=9.386 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =266.269 grad(E)=0.816 E(BOND)=5.608 E(ANGL)=85.302 | | E(DIHE)=0.000 E(IMPR)=10.356 E(VDW )=123.009 E(CDIH)=0.173 | | E(NOE )=32.480 E(PLAN)=9.341 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =265.738 grad(E)=0.472 E(BOND)=5.521 E(ANGL)=84.857 | | E(DIHE)=0.000 E(IMPR)=10.344 E(VDW )=123.603 E(CDIH)=0.182 | | E(NOE )=31.902 E(PLAN)=9.329 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =265.401 grad(E)=0.608 E(BOND)=5.459 E(ANGL)=84.646 | | E(DIHE)=0.000 E(IMPR)=10.347 E(VDW )=123.661 E(CDIH)=0.171 | | E(NOE )=31.775 E(PLAN)=9.342 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =264.927 grad(E)=0.465 E(BOND)=5.407 E(ANGL)=84.360 | | E(DIHE)=0.000 E(IMPR)=10.279 E(VDW )=123.567 E(CDIH)=0.174 | | E(NOE )=31.803 E(PLAN)=9.338 | ------------------------------------------------------------------------------- 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= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.178962E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.642 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.641950 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.300 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.299870 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.185122E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.059 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.592480E-01 (real) X-PLOR>evaluate ($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 5.40724, angle 84.3604, dihedral 0, improper 10.2789, NOE 31.8027, c-dihedral 0.173655, planar 9.33801, VdW 123.567, total 264.927 RMSD: bond 1.789621E-03, angle 0.64195, dihedral 0, improper 0.29987, NOE 1.851218E-02, c-dihedral 5.924798E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness -1, enantiomer discrimination 29517.3:6564.07 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= 474.2784 s X-PLOR: entry time at 21:30:07 16-Aug-96 X-PLOR: exit time at 21:38:08 16-Aug-96