X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 19:09:36 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=78512.8587341309 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:17-Aug-96 19:09:35 created by user: COOR>ATOM 1 P GUA 1 12.880 3.648 8.888 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.214 4.118 6.848 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 = 2.4254 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7225 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1167 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3031 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2694 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4726 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6004 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1024 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9355 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5049 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0129 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0583 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4651 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7260 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6135 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3399 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8025 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2308 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9234 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0554 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4223 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 14856 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 15036 intra-atom interactions NBONDS: found 15128 intra-atom interactions NBONDS: found 15309 intra-atom interactions NBONDS: found 15526 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =114194.480 grad(E)=400.660 E(BOND)=16883.221 E(VDW )=10097.798 | | E(CDIH)=4196.580 E(NOE )=82433.799 E(PLAN)=583.082 | ------------------------------------------------------------------------------- NBONDS: found 15581 intra-atom interactions NBONDS: found 15692 intra-atom interactions NBONDS: found 15727 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =64408.035 grad(E)=152.363 E(BOND)=4263.394 E(VDW )=8236.779 | | E(CDIH)=3079.386 E(NOE )=48313.300 E(PLAN)=515.176 | ------------------------------------------------------------------------------- NBONDS: found 15810 intra-atom interactions NBONDS: found 15888 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =47334.011 grad(E)=127.200 E(BOND)=2061.635 E(VDW )=6066.026 | | E(CDIH)=2633.240 E(NOE )=36185.183 E(PLAN)=387.927 | ------------------------------------------------------------------------------- NBONDS: found 15920 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =38581.469 grad(E)=93.736 E(BOND)=1383.788 E(VDW )=4490.624 | | E(CDIH)=2340.860 E(NOE )=30030.477 E(PLAN)=335.719 | ------------------------------------------------------------------------------- NBONDS: found 15905 intra-atom interactions NBONDS: found 15856 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =32186.445 grad(E)=88.175 E(BOND)=1069.731 E(VDW )=3783.923 | | E(CDIH)=2354.345 E(NOE )=24673.947 E(PLAN)=304.498 | ------------------------------------------------------------------------------- NBONDS: found 15817 intra-atom interactions NBONDS: found 15729 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =26918.950 grad(E)=71.628 E(BOND)=954.153 E(VDW )=3006.803 | | E(CDIH)=2078.074 E(NOE )=20603.363 E(PLAN)=276.557 | ------------------------------------------------------------------------------- NBONDS: found 15659 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =22604.361 grad(E)=72.233 E(BOND)=720.622 E(VDW )=2004.295 | | E(CDIH)=1547.170 E(NOE )=18074.447 E(PLAN)=257.828 | ------------------------------------------------------------------------------- NBONDS: found 15614 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =20006.897 grad(E)=44.267 E(BOND)=482.478 E(VDW )=1353.186 | | E(CDIH)=1491.339 E(NOE )=16420.870 E(PLAN)=259.025 | ------------------------------------------------------------------------------- NBONDS: found 15518 intra-atom interactions NBONDS: found 15442 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =18056.519 grad(E)=36.217 E(BOND)=353.346 E(VDW )=999.656 | | E(CDIH)=1202.970 E(NOE )=15264.225 E(PLAN)=236.321 | ------------------------------------------------------------------------------- NBONDS: found 15323 intra-atom interactions NBONDS: found 15411 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =16793.352 grad(E)=27.728 E(BOND)=259.216 E(VDW )=726.975 | | E(CDIH)=973.794 E(NOE )=14601.257 E(PLAN)=232.110 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16378.031 grad(E)=23.251 E(BOND)=283.027 E(VDW )=649.222 | | E(CDIH)=939.638 E(NOE )=14281.693 E(PLAN)=224.451 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16365.280 grad(E)=23.020 E(BOND)=285.943 E(VDW )=647.598 | | E(CDIH)=935.072 E(NOE )=14272.382 E(PLAN)=224.284 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16365.202 grad(E)=23.020 E(BOND)=285.970 E(VDW )=647.586 | | E(CDIH)=935.051 E(NOE )=14272.313 E(PLAN)=224.283 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16365.197 grad(E)=23.020 E(BOND)=285.971 E(VDW )=647.586 | | E(CDIH)=935.049 E(NOE )=14272.308 E(PLAN)=224.283 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16365.196 grad(E)=23.020 E(BOND)=285.971 E(VDW )=647.586 | | E(CDIH)=935.049 E(NOE )=14272.308 E(PLAN)=224.283 | ------------------------------------------------------------------------------- %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 15385 intra-atom interactions NBONDS: found 15273 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =106006.671 grad(E)=367.513 E(BOND)=12669.739 E(ANGL)=69264.884 | | E(VDW )=2500.329 E(CDIH)=2510.036 E(NOE )=18619.949 E(PLAN)=441.734 | ------------------------------------------------------------------------------- NBONDS: found 15198 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =69899.985 grad(E)=189.176 E(BOND)=4479.144 E(ANGL)=37400.871 | | E(VDW )=2873.790 E(CDIH)=3136.867 E(NOE )=21564.601 E(PLAN)=444.712 | ------------------------------------------------------------------------------- NBONDS: found 15176 intra-atom interactions NBONDS: found 15064 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =59078.152 grad(E)=105.282 E(BOND)=2646.810 E(ANGL)=25632.331 | | E(VDW )=3327.431 E(CDIH)=3473.297 E(NOE )=23511.429 E(PLAN)=486.855 | ------------------------------------------------------------------------------- NBONDS: found 14934 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =52065.875 grad(E)=87.049 E(BOND)=2309.729 E(ANGL)=20034.227 | | E(VDW )=3166.017 E(CDIH)=3373.319 E(NOE )=22670.992 E(PLAN)=511.591 | ------------------------------------------------------------------------------- NBONDS: found 14810 intra-atom interactions NBONDS: found 14706 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =47401.748 grad(E)=93.384 E(BOND)=1834.143 E(ANGL)=17423.659 | | E(VDW )=2942.809 E(CDIH)=3265.262 E(NOE )=21423.103 E(PLAN)=512.772 | ------------------------------------------------------------------------------- NBONDS: found 14574 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =44649.368 grad(E)=65.120 E(BOND)=1725.057 E(ANGL)=15650.418 | | E(VDW )=2843.079 E(CDIH)=3086.385 E(NOE )=20809.363 E(PLAN)=535.065 | ------------------------------------------------------------------------------- NBONDS: found 14469 intra-atom interactions NBONDS: found 14381 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42104.504 grad(E)=64.692 E(BOND)=1624.183 E(ANGL)=13632.790 | | E(VDW )=2375.144 E(CDIH)=3162.991 E(NOE )=20726.925 E(PLAN)=582.471 | ------------------------------------------------------------------------------- NBONDS: found 14245 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =40109.531 grad(E)=63.291 E(BOND)=1631.694 E(ANGL)=12506.911 | | E(VDW )=1962.829 E(CDIH)=3208.486 E(NOE )=20200.852 E(PLAN)=598.759 | ------------------------------------------------------------------------------- NBONDS: found 14188 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =38484.765 grad(E)=53.109 E(BOND)=1525.627 E(ANGL)=12128.436 | | E(VDW )=1878.788 E(CDIH)=3136.472 E(NOE )=19241.713 E(PLAN)=573.729 | ------------------------------------------------------------------------------- NBONDS: found 14098 intra-atom interactions NBONDS: found 14064 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36934.068 grad(E)=47.206 E(BOND)=1413.527 E(ANGL)=11375.110 | | E(VDW )=1849.141 E(CDIH)=3130.063 E(NOE )=18626.961 E(PLAN)=539.266 | ------------------------------------------------------------------------------- NBONDS: found 14023 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =35896.959 grad(E)=35.233 E(BOND)=1308.414 E(ANGL)=11211.746 | | E(VDW )=1852.315 E(CDIH)=3057.780 E(NOE )=17950.026 E(PLAN)=516.679 | ------------------------------------------------------------------------------- NBONDS: found 13971 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35260.542 grad(E)=37.113 E(BOND)=1234.809 E(ANGL)=11244.566 | | E(VDW )=1728.705 E(CDIH)=3010.593 E(NOE )=17542.000 E(PLAN)=499.871 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =34576.229 grad(E)=40.581 E(BOND)=1242.431 E(ANGL)=10862.438 | | E(VDW )=1628.246 E(CDIH)=3065.379 E(NOE )=17303.914 E(PLAN)=473.821 | ------------------------------------------------------------------------------- NBONDS: found 13878 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =33850.480 grad(E)=38.437 E(BOND)=1170.274 E(ANGL)=10478.477 | | E(VDW )=1536.064 E(CDIH)=3101.493 E(NOE )=17099.888 E(PLAN)=464.285 | ------------------------------------------------------------------------------- NBONDS: found 13778 intra-atom interactions NBONDS: found 13723 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33240.656 grad(E)=33.470 E(BOND)=1184.423 E(ANGL)=10235.846 | | E(VDW )=1451.720 E(CDIH)=3049.167 E(NOE )=16860.066 E(PLAN)=459.433 | ------------------------------------------------------------------------------- NBONDS: found 13695 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =32576.523 grad(E)=29.849 E(BOND)=1187.615 E(ANGL)=10041.306 | | E(VDW )=1336.075 E(CDIH)=2979.045 E(NOE )=16580.735 E(PLAN)=451.749 | ------------------------------------------------------------------------------- NBONDS: found 13618 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32093.500 grad(E)=22.887 E(BOND)=1179.169 E(ANGL)=9855.081 | | E(VDW )=1283.610 E(CDIH)=2940.440 E(NOE )=16387.860 E(PLAN)=447.339 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31545.584 grad(E)=23.669 E(BOND)=1116.213 E(ANGL)=9651.777 | | E(VDW )=1232.891 E(CDIH)=2913.304 E(NOE )=16195.502 E(PLAN)=435.897 | ------------------------------------------------------------------------------- NBONDS: found 13599 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =30800.203 grad(E)=63.038 E(BOND)=1123.002 E(ANGL)=9185.991 | | E(VDW )=1319.282 E(CDIH)=2909.117 E(NOE )=15829.298 E(PLAN)=433.513 | ------------------------------------------------------------------------------- NBONDS: found 13539 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29276.504 grad(E)=33.360 E(BOND)=1074.952 E(ANGL)=7853.876 | | E(VDW )=1323.125 E(CDIH)=2884.620 E(NOE )=15700.619 E(PLAN)=439.311 | ------------------------------------------------------------------------------- NBONDS: found 13553 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =28676.329 grad(E)=30.980 E(BOND)=1086.866 E(ANGL)=7366.068 | | E(VDW )=1207.937 E(CDIH)=2879.160 E(NOE )=15693.526 E(PLAN)=442.772 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28337.909 grad(E)=28.355 E(BOND)=1084.573 E(ANGL)=7180.124 | | E(VDW )=1118.345 E(CDIH)=2875.285 E(NOE )=15625.508 E(PLAN)=454.074 | ------------------------------------------------------------------------------- NBONDS: found 13532 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28056.039 grad(E)=19.598 E(BOND)=1019.512 E(ANGL)=7039.791 | | E(VDW )=1040.590 E(CDIH)=2841.894 E(NOE )=15642.637 E(PLAN)=471.614 | ------------------------------------------------------------------------------- NBONDS: found 13507 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27745.316 grad(E)=21.972 E(BOND)=975.390 E(ANGL)=6777.507 | | E(VDW )=1025.665 E(CDIH)=2798.039 E(NOE )=15677.342 E(PLAN)=491.374 | ------------------------------------------------------------------------------- NBONDS: found 13485 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27551.739 grad(E)=16.473 E(BOND)=967.847 E(ANGL)=6686.587 | | E(VDW )=1010.443 E(CDIH)=2765.665 E(NOE )=15639.349 E(PLAN)=481.849 | ------------------------------------------------------------------------------- NBONDS: found 13534 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27401.768 grad(E)=14.659 E(BOND)=936.732 E(ANGL)=6666.887 | | E(VDW )=1000.282 E(CDIH)=2744.346 E(NOE )=15580.390 E(PLAN)=473.130 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27162.561 grad(E)=18.595 E(BOND)=942.202 E(ANGL)=6613.977 | | E(VDW )=991.954 E(CDIH)=2726.759 E(NOE )=15415.945 E(PLAN)=471.724 | ------------------------------------------------------------------------------- NBONDS: found 13523 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26994.830 grad(E)=18.883 E(BOND)=927.171 E(ANGL)=6592.265 | | E(VDW )=983.619 E(CDIH)=2704.040 E(NOE )=15310.930 E(PLAN)=476.805 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26851.745 grad(E)=15.912 E(BOND)=902.719 E(ANGL)=6529.043 | | E(VDW )=964.926 E(CDIH)=2689.112 E(NOE )=15280.172 E(PLAN)=485.773 | ------------------------------------------------------------------------------- NBONDS: found 13510 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26731.989 grad(E)=14.827 E(BOND)=908.770 E(ANGL)=6465.450 | | E(VDW )=963.176 E(CDIH)=2669.329 E(NOE )=15240.342 E(PLAN)=484.921 | ------------------------------------------------------------------------------- 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= 59490215.0 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.02755 0.14543 -0.08025 ang. mom. [amu A/ps] : 93832.97926 87606.18129 84099.39420 kin. ener. [Kcal/mol] : 2.29352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 13515 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37292.288 E(kin)=6135.301 temperature=3040.299 | | Etotal =31156.987 grad(E)=93.772 E(BOND)=90.877 E(ANGL)=646.545 | | E(DIHE)=0.000 E(IMPR)=11061.797 E(VDW )=963.176 E(CDIH)=2669.329 | | E(NOE )=15240.342 E(PLAN)=484.921 | ------------------------------------------------------------------------------- NBONDS: found 13525 intra-atom interactions NBONDS: found 13510 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13466 intra-atom interactions NBONDS: found 13435 intra-atom interactions NBONDS: found 13385 intra-atom interactions NBONDS: found 13342 intra-atom interactions NBONDS: found 13319 intra-atom interactions NBONDS: found 13269 intra-atom interactions NBONDS: found 13193 intra-atom interactions NBONDS: found 13181 intra-atom interactions NBONDS: found 13216 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32678.509 E(kin)=6919.776 temperature=3429.039 | | Etotal =25758.733 grad(E)=73.815 E(BOND)=3250.519 E(ANGL)=4838.503 | | E(DIHE)=0.000 E(IMPR)=5031.231 E(VDW )=805.984 E(CDIH)=1722.111 | | E(NOE )=9742.572 E(PLAN)=367.813 | ------------------------------------------------------------------------------- NBONDS: found 13225 intra-atom interactions NBONDS: found 13219 intra-atom interactions NBONDS: found 13218 intra-atom interactions NBONDS: found 13185 intra-atom interactions NBONDS: found 13132 intra-atom interactions NBONDS: found 13014 intra-atom interactions NBONDS: found 12951 intra-atom interactions NBONDS: found 12869 intra-atom interactions NBONDS: found 12805 intra-atom interactions NBONDS: found 12785 intra-atom interactions NBONDS: found 12741 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30078.427 E(kin)=6659.149 temperature=3299.888 | | Etotal =23419.277 grad(E)=68.281 E(BOND)=2650.580 E(ANGL)=4814.851 | | E(DIHE)=0.000 E(IMPR)=4671.444 E(VDW )=662.104 E(CDIH)=1442.807 | | E(NOE )=8743.625 E(PLAN)=433.866 | ------------------------------------------------------------------------------- NBONDS: found 12733 intra-atom interactions NBONDS: found 12740 intra-atom interactions NBONDS: found 12673 intra-atom interactions NBONDS: found 12652 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12584 intra-atom interactions NBONDS: found 12544 intra-atom interactions NBONDS: found 12532 intra-atom interactions NBONDS: found 12486 intra-atom interactions NBONDS: found 12449 intra-atom interactions NBONDS: found 12385 intra-atom interactions NBONDS: found 12374 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28247.464 E(kin)=6369.569 temperature=3156.389 | | Etotal =21877.895 grad(E)=61.794 E(BOND)=2766.978 E(ANGL)=4364.848 | | E(DIHE)=0.000 E(IMPR)=4281.794 E(VDW )=543.417 E(CDIH)=1464.723 | | E(NOE )=8100.420 E(PLAN)=355.715 | ------------------------------------------------------------------------------- NBONDS: found 12262 intra-atom interactions NBONDS: found 12195 intra-atom interactions NBONDS: found 12145 intra-atom interactions NBONDS: found 12090 intra-atom interactions NBONDS: found 12027 intra-atom interactions NBONDS: found 11951 intra-atom interactions NBONDS: found 11911 intra-atom interactions NBONDS: found 11840 intra-atom interactions NBONDS: found 11806 intra-atom interactions NBONDS: found 11774 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26981.491 E(kin)=6234.787 temperature=3089.599 | | Etotal =20746.703 grad(E)=65.227 E(BOND)=2717.193 E(ANGL)=4455.484 | | E(DIHE)=0.000 E(IMPR)=3737.234 E(VDW )=416.607 E(CDIH)=1283.543 | | E(NOE )=7890.599 E(PLAN)=246.044 | ------------------------------------------------------------------------------- NBONDS: found 11774 intra-atom interactions NBONDS: found 11743 intra-atom interactions NBONDS: found 11755 intra-atom interactions NBONDS: found 11786 intra-atom interactions NBONDS: found 11816 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11797 intra-atom interactions NBONDS: found 11816 intra-atom interactions NBONDS: found 11847 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26080.723 E(kin)=6049.325 temperature=2997.694 | | Etotal =20031.399 grad(E)=64.590 E(BOND)=2641.841 E(ANGL)=4133.042 | | E(DIHE)=0.000 E(IMPR)=3581.934 E(VDW )=419.234 E(CDIH)=1379.801 | | E(NOE )=7681.619 E(PLAN)=193.928 | ------------------------------------------------------------------------------- NBONDS: found 11857 intra-atom interactions NBONDS: found 11840 intra-atom interactions NBONDS: found 11864 intra-atom interactions NBONDS: found 11867 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11742 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25712.944 E(kin)=6133.527 temperature=3039.420 | | Etotal =19579.417 grad(E)=62.811 E(BOND)=2388.147 E(ANGL)=4446.072 | | E(DIHE)=0.000 E(IMPR)=3511.604 E(VDW )=419.660 E(CDIH)=1329.535 | | E(NOE )=7311.997 E(PLAN)=172.402 | ------------------------------------------------------------------------------- NBONDS: found 11670 intra-atom interactions NBONDS: found 11665 intra-atom interactions NBONDS: found 11651 intra-atom interactions NBONDS: found 11643 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11705 intra-atom interactions NBONDS: found 11724 intra-atom interactions NBONDS: found 11719 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11779 intra-atom interactions NBONDS: found 11750 intra-atom interactions NBONDS: found 11737 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25280.836 E(kin)=6359.722 temperature=3151.509 | | Etotal =18921.114 grad(E)=61.789 E(BOND)=2322.049 E(ANGL)=3969.240 | | E(DIHE)=0.000 E(IMPR)=3698.222 E(VDW )=529.198 E(CDIH)=1284.586 | | E(NOE )=6876.292 E(PLAN)=241.527 | ------------------------------------------------------------------------------- NBONDS: found 11734 intra-atom interactions NBONDS: found 11738 intra-atom interactions NBONDS: found 11750 intra-atom interactions NBONDS: found 11719 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11734 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34833.609 E(kin)=6344.884 temperature=3144.156 | | Etotal =28488.725 grad(E)=116.173 E(BOND)=4921.123 E(ANGL)=7577.562 | | E(DIHE)=0.000 E(IMPR)=7238.222 E(VDW )=474.368 E(CDIH)=1153.971 | | E(NOE )=6846.170 E(PLAN)=277.309 | ------------------------------------------------------------------------------- NBONDS: found 11764 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11849 intra-atom interactions NBONDS: found 11883 intra-atom interactions NBONDS: found 11879 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11841 intra-atom interactions NBONDS: found 11835 intra-atom interactions NBONDS: found 11843 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30503.192 E(kin)=6428.551 temperature=3185.617 | | Etotal =24074.641 grad(E)=89.270 E(BOND)=2805.478 E(ANGL)=5351.645 | | E(DIHE)=0.000 E(IMPR)=5972.859 E(VDW )=612.313 E(CDIH)=1618.703 | | E(NOE )=7456.077 E(PLAN)=257.565 | ------------------------------------------------------------------------------- NBONDS: found 11826 intra-atom interactions NBONDS: found 11797 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11741 intra-atom interactions NBONDS: found 11729 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11722 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11699 intra-atom interactions NBONDS: found 11682 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29203.386 E(kin)=6306.836 temperature=3125.302 | | Etotal =22896.549 grad(E)=87.557 E(BOND)=2584.678 E(ANGL)=4804.735 | | E(DIHE)=0.000 E(IMPR)=5606.170 E(VDW )=563.336 E(CDIH)=1443.485 | | E(NOE )=7669.394 E(PLAN)=224.751 | ------------------------------------------------------------------------------- NBONDS: found 11712 intra-atom interactions NBONDS: found 11707 intra-atom interactions NBONDS: found 11675 intra-atom interactions NBONDS: found 11722 intra-atom interactions NBONDS: found 11734 intra-atom interactions NBONDS: found 11747 intra-atom interactions NBONDS: found 11761 intra-atom interactions NBONDS: found 11759 intra-atom interactions NBONDS: found 11785 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28588.092 E(kin)=6012.005 temperature=2979.201 | | Etotal =22576.087 grad(E)=88.318 E(BOND)=2389.700 E(ANGL)=4876.884 | | E(DIHE)=0.000 E(IMPR)=5684.871 E(VDW )=474.418 E(CDIH)=1533.832 | | E(NOE )=7349.990 E(PLAN)=266.392 | ------------------------------------------------------------------------------- NBONDS: found 11781 intra-atom interactions NBONDS: found 11812 intra-atom interactions NBONDS: found 11868 intra-atom interactions NBONDS: found 11876 intra-atom interactions NBONDS: found 11914 intra-atom interactions NBONDS: found 12027 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 12117 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28443.083 E(kin)=6194.476 temperature=3069.623 | | Etotal =22248.607 grad(E)=87.325 E(BOND)=2318.479 E(ANGL)=5106.187 | | E(DIHE)=0.000 E(IMPR)=5247.447 E(VDW )=418.186 E(CDIH)=1485.621 | | E(NOE )=7400.326 E(PLAN)=272.361 | ------------------------------------------------------------------------------- NBONDS: found 12141 intra-atom interactions NBONDS: found 12164 intra-atom interactions NBONDS: found 12194 intra-atom interactions NBONDS: found 12181 intra-atom interactions NBONDS: found 12245 intra-atom interactions NBONDS: found 12286 intra-atom interactions NBONDS: found 12347 intra-atom interactions NBONDS: found 12388 intra-atom interactions NBONDS: found 12457 intra-atom interactions NBONDS: found 12510 intra-atom interactions NBONDS: found 12528 intra-atom interactions NBONDS: found 12562 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27455.054 E(kin)=6109.658 temperature=3027.592 | | Etotal =21345.396 grad(E)=86.069 E(BOND)=2607.196 E(ANGL)=4695.947 | | E(DIHE)=0.000 E(IMPR)=5524.389 E(VDW )=552.673 E(CDIH)=1463.192 | | E(NOE )=6232.081 E(PLAN)=269.917 | ------------------------------------------------------------------------------- NBONDS: found 12666 intra-atom interactions NBONDS: found 12703 intra-atom interactions NBONDS: found 12738 intra-atom interactions NBONDS: found 12783 intra-atom interactions NBONDS: found 12799 intra-atom interactions NBONDS: found 12789 intra-atom interactions NBONDS: found 12753 intra-atom interactions NBONDS: found 12727 intra-atom interactions NBONDS: found 12693 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27431.283 E(kin)=6088.593 temperature=3017.154 | | Etotal =21342.690 grad(E)=86.620 E(BOND)=2671.188 E(ANGL)=4615.139 | | E(DIHE)=0.000 E(IMPR)=5349.851 E(VDW )=401.012 E(CDIH)=1369.332 | | E(NOE )=6620.028 E(PLAN)=316.139 | ------------------------------------------------------------------------------- NBONDS: found 12672 intra-atom interactions NBONDS: found 12641 intra-atom interactions NBONDS: found 12644 intra-atom interactions NBONDS: found 12666 intra-atom interactions NBONDS: found 12634 intra-atom interactions NBONDS: found 12596 intra-atom interactions NBONDS: found 12572 intra-atom interactions NBONDS: found 12534 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27340.454 E(kin)=6001.144 temperature=2973.819 | | Etotal =21339.309 grad(E)=88.063 E(BOND)=2494.316 E(ANGL)=4922.048 | | E(DIHE)=0.000 E(IMPR)=5165.384 E(VDW )=546.543 E(CDIH)=1400.398 | | E(NOE )=6529.379 E(PLAN)=281.242 | ------------------------------------------------------------------------------- NBONDS: found 12478 intra-atom interactions NBONDS: found 12521 intra-atom interactions NBONDS: found 12527 intra-atom interactions NBONDS: found 12494 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12480 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=32495.146 E(kin)=6130.492 temperature=3037.916 | | Etotal =26364.654 grad(E)=105.171 E(BOND)=2640.832 E(ANGL)=4731.047 | | E(DIHE)=0.000 E(IMPR)=10628.884 E(VDW )=361.487 E(CDIH)=1500.941 | | E(NOE )=6247.653 E(PLAN)=253.811 | ------------------------------------------------------------------------------- NBONDS: found 12474 intra-atom interactions NBONDS: found 12558 intra-atom interactions NBONDS: found 12575 intra-atom interactions NBONDS: found 12600 intra-atom interactions NBONDS: found 12630 intra-atom interactions NBONDS: found 12686 intra-atom interactions NBONDS: found 12726 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12792 intra-atom interactions NBONDS: found 12820 intra-atom interactions NBONDS: found 12864 intra-atom interactions NBONDS: found 12891 intra-atom interactions NBONDS: found 12913 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=29990.717 E(kin)=7091.607 temperature=3514.189 | | Etotal =22899.110 grad(E)=96.169 E(BOND)=3057.494 E(ANGL)=6475.010 | | E(DIHE)=0.000 E(IMPR)=3635.360 E(VDW )=416.801 E(CDIH)=1675.291 | | E(NOE )=7373.641 E(PLAN)=265.514 | ------------------------------------------------------------------------------- NBONDS: found 12912 intra-atom interactions NBONDS: found 12940 intra-atom interactions NBONDS: found 12949 intra-atom interactions NBONDS: found 12984 intra-atom interactions NBONDS: found 12982 intra-atom interactions NBONDS: found 13021 intra-atom interactions NBONDS: found 13071 intra-atom interactions NBONDS: found 13088 intra-atom interactions NBONDS: found 13122 intra-atom interactions NBONDS: found 13127 intra-atom interactions NBONDS: found 13162 intra-atom interactions NBONDS: found 13165 intra-atom interactions NBONDS: found 13152 intra-atom interactions NBONDS: found 13170 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=27153.683 E(kin)=6566.063 temperature=3253.760 | | Etotal =20587.620 grad(E)=103.202 E(BOND)=2967.156 E(ANGL)=5744.857 | | E(DIHE)=0.000 E(IMPR)=1760.162 E(VDW )=465.713 E(CDIH)=1591.277 | | E(NOE )=7625.836 E(PLAN)=432.620 | ------------------------------------------------------------------------------- NBONDS: found 13205 intra-atom interactions NBONDS: found 13264 intra-atom interactions NBONDS: found 13280 intra-atom interactions NBONDS: found 13266 intra-atom interactions NBONDS: found 13283 intra-atom interactions NBONDS: found 13291 intra-atom interactions NBONDS: found 13353 intra-atom interactions NBONDS: found 13377 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13452 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13614 intra-atom interactions NBONDS: found 13673 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=26042.675 E(kin)=6278.080 temperature=3111.052 | | Etotal =19764.596 grad(E)=99.715 E(BOND)=2747.861 E(ANGL)=5568.768 | | E(DIHE)=0.000 E(IMPR)=1961.927 E(VDW )=485.921 E(CDIH)=1312.171 | | E(NOE )=7335.056 E(PLAN)=352.891 | ------------------------------------------------------------------------------- NBONDS: found 13746 intra-atom interactions NBONDS: found 13810 intra-atom interactions NBONDS: found 13839 intra-atom interactions NBONDS: found 13869 intra-atom interactions NBONDS: found 13864 intra-atom interactions NBONDS: found 13843 intra-atom interactions NBONDS: found 13831 intra-atom interactions NBONDS: found 13825 intra-atom interactions NBONDS: found 13817 intra-atom interactions NBONDS: found 13829 intra-atom interactions NBONDS: found 13903 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26014.492 E(kin)=5806.727 temperature=2877.477 | | Etotal =20207.765 grad(E)=102.085 E(BOND)=3029.874 E(ANGL)=5393.613 | | E(DIHE)=0.000 E(IMPR)=2037.062 E(VDW )=501.150 E(CDIH)=1252.139 | | E(NOE )=7636.466 E(PLAN)=357.461 | ------------------------------------------------------------------------------- NBONDS: found 13950 intra-atom interactions NBONDS: found 14012 intra-atom interactions NBONDS: found 14014 intra-atom interactions NBONDS: found 14018 intra-atom interactions NBONDS: found 14084 intra-atom interactions NBONDS: found 14104 intra-atom interactions NBONDS: found 14044 intra-atom interactions NBONDS: found 13986 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 13999 intra-atom interactions NBONDS: found 14046 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26250.373 E(kin)=6496.772 temperature=3219.423 | | Etotal =19753.602 grad(E)=100.021 E(BOND)=2430.604 E(ANGL)=5215.844 | | E(DIHE)=0.000 E(IMPR)=2263.496 E(VDW )=490.808 E(CDIH)=1210.269 | | E(NOE )=7810.849 E(PLAN)=331.731 | ------------------------------------------------------------------------------- NBONDS: found 14027 intra-atom interactions NBONDS: found 14022 intra-atom interactions NBONDS: found 14033 intra-atom interactions NBONDS: found 14035 intra-atom interactions NBONDS: found 14038 intra-atom interactions NBONDS: found 14035 intra-atom interactions NBONDS: found 14037 intra-atom interactions NBONDS: found 14040 intra-atom interactions NBONDS: found 14105 intra-atom interactions NBONDS: found 14136 intra-atom interactions NBONDS: found 14150 intra-atom interactions NBONDS: found 14158 intra-atom interactions NBONDS: found 14166 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26061.946 E(kin)=6497.856 temperature=3219.961 | | Etotal =19564.090 grad(E)=100.044 E(BOND)=2964.943 E(ANGL)=5034.316 | | E(DIHE)=0.000 E(IMPR)=1865.153 E(VDW )=486.105 E(CDIH)=1349.351 | | E(NOE )=7572.981 E(PLAN)=291.241 | ------------------------------------------------------------------------------- NBONDS: found 14203 intra-atom interactions NBONDS: found 14170 intra-atom interactions NBONDS: found 14154 intra-atom interactions NBONDS: found 14189 intra-atom interactions NBONDS: found 14241 intra-atom interactions NBONDS: found 14240 intra-atom interactions NBONDS: found 14270 intra-atom interactions NBONDS: found 14297 intra-atom interactions NBONDS: found 14280 intra-atom interactions NBONDS: found 14305 intra-atom interactions NBONDS: found 14322 intra-atom interactions NBONDS: found 14268 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25841.623 E(kin)=6061.938 temperature=3003.945 | | Etotal =19779.685 grad(E)=99.817 E(BOND)=2649.593 E(ANGL)=5200.260 | | E(DIHE)=0.000 E(IMPR)=1892.674 E(VDW )=494.600 E(CDIH)=1445.105 | | E(NOE )=7794.805 E(PLAN)=302.649 | ------------------------------------------------------------------------------- NBONDS: found 14276 intra-atom interactions NBONDS: found 14351 intra-atom interactions NBONDS: found 14369 intra-atom interactions NBONDS: found 14395 intra-atom interactions NBONDS: found 14443 intra-atom interactions NBONDS: found 14412 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13082 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35240.476 E(kin)=5914.971 temperature=2931.117 | | Etotal =29325.505 grad(E)=192.012 E(BOND)=5853.671 E(ANGL)=10597.325 | | E(DIHE)=0.000 E(IMPR)=3577.145 E(VDW )=96.497 E(CDIH)=1279.083 | | E(NOE )=7636.983 E(PLAN)=284.802 | ------------------------------------------------------------------------------- NBONDS: found 13092 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13266 intra-atom interactions NBONDS: found 13299 intra-atom interactions NBONDS: found 13327 intra-atom interactions NBONDS: found 13339 intra-atom interactions NBONDS: found 13388 intra-atom interactions NBONDS: found 13457 intra-atom interactions NBONDS: found 13472 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13514 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30685.614 E(kin)=6550.308 temperature=3245.953 | | Etotal =24135.306 grad(E)=162.534 E(BOND)=2918.049 E(ANGL)=7458.828 | | E(DIHE)=0.000 E(IMPR)=2114.416 E(VDW )=106.712 E(CDIH)=1649.961 | | E(NOE )=9390.528 E(PLAN)=496.812 | ------------------------------------------------------------------------------- NBONDS: found 13483 intra-atom interactions NBONDS: found 13532 intra-atom interactions NBONDS: found 13576 intra-atom interactions NBONDS: found 13643 intra-atom interactions NBONDS: found 13675 intra-atom interactions NBONDS: found 13685 intra-atom interactions NBONDS: found 13756 intra-atom interactions NBONDS: found 13822 intra-atom interactions NBONDS: found 13903 intra-atom interactions NBONDS: found 13975 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29703.942 E(kin)=6509.556 temperature=3225.759 | | Etotal =23194.385 grad(E)=137.755 E(BOND)=3017.231 E(ANGL)=6233.495 | | E(DIHE)=0.000 E(IMPR)=2307.684 E(VDW )=109.698 E(CDIH)=1477.018 | | E(NOE )=9646.867 E(PLAN)=402.393 | ------------------------------------------------------------------------------- NBONDS: found 13971 intra-atom interactions NBONDS: found 14067 intra-atom interactions NBONDS: found 14194 intra-atom interactions NBONDS: found 14209 intra-atom interactions NBONDS: found 14240 intra-atom interactions NBONDS: found 14282 intra-atom interactions NBONDS: found 14321 intra-atom interactions NBONDS: found 14361 intra-atom interactions NBONDS: found 14419 intra-atom interactions NBONDS: found 14411 intra-atom interactions NBONDS: found 14443 intra-atom interactions NBONDS: found 14474 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31203.941 E(kin)=7369.954 temperature=3652.122 | | Etotal =23833.987 grad(E)=157.475 E(BOND)=3265.450 E(ANGL)=6984.360 | | E(DIHE)=0.000 E(IMPR)=2405.725 E(VDW )=124.206 E(CDIH)=1658.527 | | E(NOE )=8969.615 E(PLAN)=426.105 | ------------------------------------------------------------------------------- NBONDS: found 14482 intra-atom interactions NBONDS: found 14512 intra-atom interactions NBONDS: found 14522 intra-atom interactions NBONDS: found 14545 intra-atom interactions NBONDS: found 14597 intra-atom interactions NBONDS: found 14654 intra-atom interactions NBONDS: found 14664 intra-atom interactions NBONDS: found 14660 intra-atom interactions NBONDS: found 14690 intra-atom interactions NBONDS: found 14750 intra-atom interactions NBONDS: found 14724 intra-atom interactions NBONDS: found 14747 intra-atom interactions NBONDS: found 14765 intra-atom interactions NBONDS: found 14772 intra-atom interactions NBONDS: found 14826 intra-atom interactions NBONDS: found 14876 intra-atom interactions NBONDS: found 14926 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30475.463 E(kin)=6624.293 temperature=3282.615 | | Etotal =23851.170 grad(E)=162.598 E(BOND)=3211.846 E(ANGL)=6963.817 | | E(DIHE)=0.000 E(IMPR)=2381.462 E(VDW )=128.362 E(CDIH)=1548.516 | | E(NOE )=9154.937 E(PLAN)=462.230 | ------------------------------------------------------------------------------- NBONDS: found 14988 intra-atom interactions NBONDS: found 14965 intra-atom interactions NBONDS: found 14983 intra-atom interactions NBONDS: found 15037 intra-atom interactions NBONDS: found 15090 intra-atom interactions NBONDS: found 15121 intra-atom interactions NBONDS: found 15143 intra-atom interactions NBONDS: found 15156 intra-atom interactions NBONDS: found 15185 intra-atom interactions NBONDS: found 15237 intra-atom interactions NBONDS: found 15293 intra-atom interactions NBONDS: found 15324 intra-atom interactions NBONDS: found 15299 intra-atom interactions NBONDS: found 15299 intra-atom interactions NBONDS: found 15331 intra-atom interactions NBONDS: found 15302 intra-atom interactions NBONDS: found 15317 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29578.998 E(kin)=6243.452 temperature=3093.893 | | Etotal =23335.546 grad(E)=145.714 E(BOND)=3065.118 E(ANGL)=6703.164 | | E(DIHE)=0.000 E(IMPR)=2322.262 E(VDW )=136.194 E(CDIH)=1539.116 | | E(NOE )=9183.696 E(PLAN)=385.994 | ------------------------------------------------------------------------------- NBONDS: found 15334 intra-atom interactions NBONDS: found 15356 intra-atom interactions NBONDS: found 15409 intra-atom interactions NBONDS: found 15444 intra-atom interactions NBONDS: found 15514 intra-atom interactions NBONDS: found 15571 intra-atom interactions NBONDS: found 15582 intra-atom interactions NBONDS: found 15651 intra-atom interactions NBONDS: found 15672 intra-atom interactions NBONDS: found 15746 intra-atom interactions NBONDS: found 15788 intra-atom interactions NBONDS: found 15805 intra-atom interactions NBONDS: found 15868 intra-atom interactions NBONDS: found 15894 intra-atom interactions %atoms "A -18 -URI -O2' " and "A -20 -CYT -H5 " only 0.01 A apart NBONDS: found 15956 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30041.323 E(kin)=6053.272 temperature=2999.651 | | Etotal =23988.051 grad(E)=161.256 E(BOND)=3403.182 E(ANGL)=6913.181 | | E(DIHE)=0.000 E(IMPR)=2261.809 E(VDW )=141.257 E(CDIH)=1675.997 | | E(NOE )=9150.725 E(PLAN)=441.900 | ------------------------------------------------------------------------------- NBONDS: found 15967 intra-atom interactions NBONDS: found 16018 intra-atom interactions NBONDS: found 16034 intra-atom interactions NBONDS: found 16052 intra-atom interactions NBONDS: found 16116 intra-atom interactions NBONDS: found 16168 intra-atom interactions NBONDS: found 16233 intra-atom interactions NBONDS: found 16256 intra-atom interactions NBONDS: found 16287 intra-atom interactions NBONDS: found 16286 intra-atom interactions NBONDS: found 16308 intra-atom interactions NBONDS: found 16285 intra-atom interactions NBONDS: found 16284 intra-atom interactions NBONDS: found 16294 intra-atom interactions NBONDS: found 16317 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30148.448 E(kin)=6547.811 temperature=3244.716 | | Etotal =23600.636 grad(E)=152.114 E(BOND)=2973.781 E(ANGL)=6557.849 | | E(DIHE)=0.000 E(IMPR)=2614.694 E(VDW )=154.748 E(CDIH)=1615.475 | | E(NOE )=9294.711 E(PLAN)=389.378 | ------------------------------------------------------------------------------- NBONDS: found 16342 intra-atom interactions NBONDS: found 16340 intra-atom interactions NBONDS: found 16413 intra-atom interactions NBONDS: found 16483 intra-atom interactions NBONDS: found 16522 intra-atom interactions NBONDS: found 16572 intra-atom interactions NBONDS: found 16615 intra-atom interactions NBONDS: found 16633 intra-atom interactions NBONDS: found 16669 intra-atom interactions NBONDS: found 16730 intra-atom interactions NBONDS: found 16722 intra-atom interactions NBONDS: found 16825 intra-atom interactions NBONDS: found 16844 intra-atom interactions NBONDS: found 16858 intra-atom interactions NBONDS: found 16899 intra-atom interactions NBONDS: found 16915 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=30333.191 E(kin)=6533.841 temperature=3237.793 | | Etotal =23799.350 grad(E)=153.046 E(BOND)=3514.365 E(ANGL)=6838.673 | | E(DIHE)=0.000 E(IMPR)=1830.544 E(VDW )=161.823 E(CDIH)=1659.934 | | E(NOE )=9465.200 E(PLAN)=328.811 | ------------------------------------------------------------------------------- NBONDS: found 16864 intra-atom interactions NBONDS: found 16921 intra-atom interactions NBONDS: found 16892 intra-atom interactions NBONDS: found 16947 intra-atom interactions NBONDS: found 16985 intra-atom interactions NBONDS: found 17008 intra-atom interactions NBONDS: found 16991 intra-atom interactions NBONDS: found 17042 intra-atom interactions NBONDS: found 17117 intra-atom interactions NBONDS: found 17110 intra-atom interactions NBONDS: found 17079 intra-atom interactions NBONDS: found 17071 intra-atom interactions NBONDS: found 17084 intra-atom interactions NBONDS: found 17103 intra-atom interactions NBONDS: found 17099 intra-atom interactions NBONDS: found 17130 intra-atom interactions NBONDS: found 17153 intra-atom interactions NBONDS: found 17166 intra-atom interactions NBONDS: found 17200 intra-atom interactions NBONDS: found 17203 intra-atom interactions NBONDS: found 17216 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=30859.161 E(kin)=5853.516 temperature=2900.663 | | Etotal =25005.644 grad(E)=176.018 E(BOND)=3459.079 E(ANGL)=7122.308 | | E(DIHE)=0.000 E(IMPR)=2553.564 E(VDW )=170.311 E(CDIH)=1731.503 | | E(NOE )=9636.272 E(PLAN)=332.607 | ------------------------------------------------------------------------------- NBONDS: found 17233 intra-atom interactions NBONDS: found 17261 intra-atom interactions NBONDS: found 17277 intra-atom interactions NBONDS: found 17283 intra-atom interactions NBONDS: found 17292 intra-atom interactions NBONDS: found 17290 intra-atom interactions NBONDS: found 17274 intra-atom interactions NBONDS: found 17329 intra-atom interactions NBONDS: found 17316 intra-atom interactions NBONDS: found 17353 intra-atom interactions NBONDS: found 17361 intra-atom interactions NBONDS: found 17443 intra-atom interactions NBONDS: found 17445 intra-atom interactions NBONDS: found 17467 intra-atom interactions NBONDS: found 17503 intra-atom interactions NBONDS: found 17481 intra-atom interactions NBONDS: found 17509 intra-atom interactions NBONDS: found 17492 intra-atom interactions NBONDS: found 17493 intra-atom interactions NBONDS: found 17513 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=30658.941 E(kin)=7073.102 temperature=3505.019 | | Etotal =23585.840 grad(E)=155.274 E(BOND)=3356.745 E(ANGL)=7078.984 | | E(DIHE)=0.000 E(IMPR)=1876.086 E(VDW )=177.602 E(CDIH)=1516.702 | | E(NOE )=9276.885 E(PLAN)=302.835 | ------------------------------------------------------------------------------- NBONDS: found 17542 intra-atom interactions NBONDS: found 17555 intra-atom interactions NBONDS: found 17560 intra-atom interactions NBONDS: found 17561 intra-atom interactions NBONDS: found 17567 intra-atom interactions NBONDS: found 17524 intra-atom interactions NBONDS: found 17555 intra-atom interactions NBONDS: found 17568 intra-atom interactions NBONDS: found 17643 intra-atom interactions NBONDS: found 17665 intra-atom interactions NBONDS: found 17679 intra-atom interactions NBONDS: found 17660 intra-atom interactions NBONDS: found 17729 intra-atom interactions NBONDS: found 17728 intra-atom interactions NBONDS: found 17790 intra-atom interactions NBONDS: found 17882 intra-atom interactions NBONDS: found 17905 intra-atom interactions NBONDS: found 17955 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=29523.094 E(kin)=6922.398 temperature=3430.339 | | Etotal =22600.696 grad(E)=142.763 E(BOND)=3118.648 E(ANGL)=6361.134 | | E(DIHE)=0.000 E(IMPR)=1859.818 E(VDW )=183.258 E(CDIH)=1726.552 | | E(NOE )=9068.293 E(PLAN)=282.993 | ------------------------------------------------------------------------------- NBONDS: found 17989 intra-atom interactions NBONDS: found 17978 intra-atom interactions NBONDS: found 17986 intra-atom interactions NBONDS: found 17974 intra-atom interactions NBONDS: found 17991 intra-atom interactions NBONDS: found 18043 intra-atom interactions NBONDS: found 18038 intra-atom interactions NBONDS: found 18029 intra-atom interactions NBONDS: found 18065 intra-atom interactions NBONDS: found 18107 intra-atom interactions NBONDS: found 18178 intra-atom interactions NBONDS: found 18241 intra-atom interactions NBONDS: found 18260 intra-atom interactions NBONDS: found 18243 intra-atom interactions NBONDS: found 18249 intra-atom interactions NBONDS: found 18254 intra-atom interactions NBONDS: found 18258 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=28917.825 E(kin)=6669.566 temperature=3305.050 | | Etotal =22248.259 grad(E)=126.663 E(BOND)=3183.706 E(ANGL)=6255.874 | | E(DIHE)=0.000 E(IMPR)=1773.536 E(VDW )=185.849 E(CDIH)=1705.322 | | E(NOE )=8845.254 E(PLAN)=298.718 | ------------------------------------------------------------------------------- NBONDS: found 18253 intra-atom interactions NBONDS: found 18264 intra-atom interactions NBONDS: found 18305 intra-atom interactions NBONDS: found 18384 intra-atom interactions NBONDS: found 18437 intra-atom interactions NBONDS: found 18471 intra-atom interactions NBONDS: found 18529 intra-atom interactions NBONDS: found 18580 intra-atom interactions NBONDS: found 18638 intra-atom interactions NBONDS: found 18675 intra-atom interactions NBONDS: found 18705 intra-atom interactions NBONDS: found 18675 intra-atom interactions NBONDS: found 18603 intra-atom interactions NBONDS: found 18611 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=28910.592 E(kin)=5711.987 temperature=2830.529 | | Etotal =23198.605 grad(E)=144.345 E(BOND)=3378.069 E(ANGL)=6915.155 | | E(DIHE)=0.000 E(IMPR)=1965.569 E(VDW )=192.129 E(CDIH)=1670.867 | | E(NOE )=8858.322 E(PLAN)=218.494 | ------------------------------------------------------------------------------- NBONDS: found 18621 intra-atom interactions NBONDS: found 18641 intra-atom interactions NBONDS: found 18636 intra-atom interactions NBONDS: found 18682 intra-atom interactions NBONDS: found 18698 intra-atom interactions NBONDS: found 18733 intra-atom interactions NBONDS: found 18783 intra-atom interactions NBONDS: found 18836 intra-atom interactions NBONDS: found 18887 intra-atom interactions NBONDS: found 18893 intra-atom interactions NBONDS: found 18844 intra-atom interactions NBONDS: found 18854 intra-atom interactions NBONDS: found 18845 intra-atom interactions NBONDS: found 18906 intra-atom interactions NBONDS: found 18928 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=30312.722 E(kin)=6672.824 temperature=3306.664 | | Etotal =23639.898 grad(E)=157.500 E(BOND)=3131.696 E(ANGL)=6744.009 | | E(DIHE)=0.000 E(IMPR)=2850.896 E(VDW )=199.984 E(CDIH)=1598.649 | | E(NOE )=8884.802 E(PLAN)=229.862 | ------------------------------------------------------------------------------- NBONDS: found 18970 intra-atom interactions NBONDS: found 18966 intra-atom interactions NBONDS: found 18970 intra-atom interactions NBONDS: found 19028 intra-atom interactions NBONDS: found 19090 intra-atom interactions NBONDS: found 19101 intra-atom interactions NBONDS: found 19114 intra-atom interactions NBONDS: found 19156 intra-atom interactions NBONDS: found 19196 intra-atom interactions NBONDS: found 19292 intra-atom interactions NBONDS: found 19311 intra-atom interactions NBONDS: found 19271 intra-atom interactions NBONDS: found 19299 intra-atom interactions NBONDS: found 19268 intra-atom interactions NBONDS: found 19261 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=29623.909 E(kin)=6740.142 temperature=3340.023 | | Etotal =22883.767 grad(E)=137.698 E(BOND)=3031.095 E(ANGL)=6898.511 | | E(DIHE)=0.000 E(IMPR)=1910.944 E(VDW )=203.346 E(CDIH)=1648.345 | | E(NOE )=8910.403 E(PLAN)=281.123 | ------------------------------------------------------------------------------- NBONDS: found 19285 intra-atom interactions NBONDS: found 19305 intra-atom interactions NBONDS: found 19311 intra-atom interactions NBONDS: found 19356 intra-atom interactions NBONDS: found 19392 intra-atom interactions NBONDS: found 19397 intra-atom interactions NBONDS: found 19396 intra-atom interactions NBONDS: found 19370 intra-atom interactions NBONDS: found 19407 intra-atom interactions NBONDS: found 19402 intra-atom interactions NBONDS: found 19476 intra-atom interactions NBONDS: found 19421 intra-atom interactions NBONDS: found 19360 intra-atom interactions NBONDS: found 19364 intra-atom interactions NBONDS: found 19394 intra-atom interactions NBONDS: found 19405 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=29101.659 E(kin)=6152.057 temperature=3048.603 | | Etotal =22949.601 grad(E)=149.700 E(BOND)=2911.248 E(ANGL)=6848.179 | | E(DIHE)=0.000 E(IMPR)=2132.169 E(VDW )=206.749 E(CDIH)=1599.245 | | E(NOE )=9011.700 E(PLAN)=240.311 | ------------------------------------------------------------------------------- NBONDS: found 19377 intra-atom interactions NBONDS: found 19360 intra-atom interactions NBONDS: found 19359 intra-atom interactions NBONDS: found 19312 intra-atom interactions NBONDS: found 19343 intra-atom interactions NBONDS: found 19307 intra-atom interactions NBONDS: found 19273 intra-atom interactions NBONDS: found 19293 intra-atom interactions NBONDS: found 19239 intra-atom interactions NBONDS: found 19190 intra-atom interactions NBONDS: found 19162 intra-atom interactions NBONDS: found 19109 intra-atom interactions NBONDS: found 19042 intra-atom interactions NBONDS: found 19048 intra-atom interactions NBONDS: found 19008 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29024.413 E(kin)=6116.626 temperature=3031.045 | | Etotal =22907.787 grad(E)=145.343 E(BOND)=2875.513 E(ANGL)=6388.281 | | E(DIHE)=0.000 E(IMPR)=1931.739 E(VDW )=204.270 E(CDIH)=1551.721 | | E(NOE )=9703.799 E(PLAN)=252.463 | ------------------------------------------------------------------------------- NBONDS: found 19029 intra-atom interactions NBONDS: found 19070 intra-atom interactions NBONDS: found 19118 intra-atom interactions NBONDS: found 19115 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19050 intra-atom interactions NBONDS: found 19026 intra-atom interactions NBONDS: found 18982 intra-atom interactions NBONDS: found 18977 intra-atom interactions NBONDS: found 18960 intra-atom interactions NBONDS: found 18944 intra-atom interactions NBONDS: found 18946 intra-atom interactions NBONDS: found 18985 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=28930.579 E(kin)=6548.464 temperature=3245.039 | | Etotal =22382.115 grad(E)=130.116 E(BOND)=2671.751 E(ANGL)=6436.737 | | E(DIHE)=0.000 E(IMPR)=2008.535 E(VDW )=207.885 E(CDIH)=1596.204 | | E(NOE )=9195.430 E(PLAN)=265.574 | ------------------------------------------------------------------------------- NBONDS: found 18986 intra-atom interactions NBONDS: found 18975 intra-atom interactions NBONDS: found 19048 intra-atom interactions NBONDS: found 19093 intra-atom interactions NBONDS: found 19144 intra-atom interactions NBONDS: found 19162 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19180 intra-atom interactions NBONDS: found 19167 intra-atom interactions NBONDS: found 19155 intra-atom interactions NBONDS: found 19120 intra-atom interactions NBONDS: found 19105 intra-atom interactions NBONDS: found 19098 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=29560.463 E(kin)=6282.215 temperature=3113.101 | | Etotal =23278.249 grad(E)=144.031 E(BOND)=2843.807 E(ANGL)=7050.685 | | E(DIHE)=0.000 E(IMPR)=2151.912 E(VDW )=214.806 E(CDIH)=1692.709 | | E(NOE )=9067.421 E(PLAN)=256.910 | ------------------------------------------------------------------------------- NBONDS: found 19112 intra-atom interactions NBONDS: found 19101 intra-atom interactions NBONDS: found 19146 intra-atom interactions NBONDS: found 19166 intra-atom interactions NBONDS: found 19204 intra-atom interactions NBONDS: found 19233 intra-atom interactions NBONDS: found 19184 intra-atom interactions NBONDS: found 19134 intra-atom interactions NBONDS: found 19118 intra-atom interactions NBONDS: found 19082 intra-atom interactions NBONDS: found 19138 intra-atom interactions NBONDS: found 19155 intra-atom interactions NBONDS: found 19135 intra-atom interactions NBONDS: found 19148 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=29398.148 E(kin)=5790.101 temperature=2869.238 | | Etotal =23608.047 grad(E)=147.905 E(BOND)=3630.785 E(ANGL)=7059.433 | | E(DIHE)=0.000 E(IMPR)=1695.750 E(VDW )=214.236 E(CDIH)=1568.151 | | E(NOE )=9183.104 E(PLAN)=256.588 | ------------------------------------------------------------------------------- NBONDS: found 19094 intra-atom interactions NBONDS: found 19043 intra-atom interactions NBONDS: found 18959 intra-atom interactions NBONDS: found 18918 intra-atom interactions NBONDS: found 18884 intra-atom interactions NBONDS: found 18893 intra-atom interactions NBONDS: found 18921 intra-atom interactions NBONDS: found 18959 intra-atom interactions NBONDS: found 18997 intra-atom interactions NBONDS: found 19015 intra-atom interactions NBONDS: found 18969 intra-atom interactions NBONDS: found 19011 intra-atom interactions NBONDS: found 18967 intra-atom interactions NBONDS: found 19000 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=29191.680 E(kin)=6107.896 temperature=3026.719 | | Etotal =23083.783 grad(E)=139.560 E(BOND)=3124.086 E(ANGL)=6673.377 | | E(DIHE)=0.000 E(IMPR)=2074.264 E(VDW )=209.412 E(CDIH)=1612.174 | | E(NOE )=9151.371 E(PLAN)=239.099 | ------------------------------------------------------------------------------- NBONDS: found 19013 intra-atom interactions NBONDS: found 19037 intra-atom interactions NBONDS: found 19039 intra-atom interactions NBONDS: found 19026 intra-atom interactions NBONDS: found 19086 intra-atom interactions NBONDS: found 19101 intra-atom interactions NBONDS: found 19080 intra-atom interactions NBONDS: found 19033 intra-atom interactions NBONDS: found 19040 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19128 intra-atom interactions NBONDS: found 19138 intra-atom interactions NBONDS: found 19082 intra-atom interactions NBONDS: found 19030 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=28918.341 E(kin)=5767.269 temperature=2857.924 | | Etotal =23151.073 grad(E)=138.158 E(BOND)=2979.171 E(ANGL)=6812.388 | | E(DIHE)=0.000 E(IMPR)=2433.757 E(VDW )=206.752 E(CDIH)=1518.675 | | E(NOE )=8973.529 E(PLAN)=226.800 | ------------------------------------------------------------------------------- NBONDS: found 18994 intra-atom interactions NBONDS: found 18966 intra-atom interactions NBONDS: found 18941 intra-atom interactions NBONDS: found 18969 intra-atom interactions NBONDS: found 18989 intra-atom interactions NBONDS: found 19046 intra-atom interactions NBONDS: found 19042 intra-atom interactions NBONDS: found 19041 intra-atom interactions NBONDS: found 18983 intra-atom interactions NBONDS: found 18841 intra-atom interactions NBONDS: found 18771 intra-atom interactions NBONDS: found 18753 intra-atom interactions NBONDS: found 18781 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=28862.233 E(kin)=6171.239 temperature=3058.108 | | Etotal =22690.995 grad(E)=128.023 E(BOND)=2430.680 E(ANGL)=6872.631 | | E(DIHE)=0.000 E(IMPR)=2324.774 E(VDW )=202.627 E(CDIH)=1599.340 | | E(NOE )=9025.489 E(PLAN)=235.454 | ------------------------------------------------------------------------------- NBONDS: found 18782 intra-atom interactions NBONDS: found 18811 intra-atom interactions NBONDS: found 18808 intra-atom interactions NBONDS: found 18784 intra-atom interactions NBONDS: found 18755 intra-atom interactions NBONDS: found 18765 intra-atom interactions NBONDS: found 18798 intra-atom interactions NBONDS: found 18766 intra-atom interactions NBONDS: found 18738 intra-atom interactions NBONDS: found 18718 intra-atom interactions NBONDS: found 18669 intra-atom interactions NBONDS: found 18711 intra-atom interactions NBONDS: found 18708 intra-atom interactions NBONDS: found 18709 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=28872.055 E(kin)=5837.090 temperature=2892.523 | | Etotal =23034.965 grad(E)=137.744 E(BOND)=3140.003 E(ANGL)=6662.674 | | E(DIHE)=0.000 E(IMPR)=1867.662 E(VDW )=199.203 E(CDIH)=1526.587 | | E(NOE )=9314.485 E(PLAN)=324.351 | ------------------------------------------------------------------------------- NBONDS: found 18716 intra-atom interactions NBONDS: found 18761 intra-atom interactions NBONDS: found 18807 intra-atom interactions NBONDS: found 18756 intra-atom interactions NBONDS: found 18724 intra-atom interactions NBONDS: found 18724 intra-atom interactions NBONDS: found 18723 intra-atom interactions NBONDS: found 18707 intra-atom interactions NBONDS: found 18646 intra-atom interactions NBONDS: found 18655 intra-atom interactions NBONDS: found 18704 intra-atom interactions NBONDS: found 18732 intra-atom interactions NBONDS: found 18707 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=28986.852 E(kin)=6433.628 temperature=3188.133 | | Etotal =22553.224 grad(E)=133.735 E(BOND)=2944.086 E(ANGL)=6603.610 | | E(DIHE)=0.000 E(IMPR)=2010.529 E(VDW )=194.470 E(CDIH)=1686.044 | | E(NOE )=8887.753 E(PLAN)=226.732 | ------------------------------------------------------------------------------- NBONDS: found 18609 intra-atom interactions NBONDS: found 18577 intra-atom interactions NBONDS: found 18578 intra-atom interactions NBONDS: found 18505 intra-atom interactions NBONDS: found 18424 intra-atom interactions NBONDS: found 18364 intra-atom interactions NBONDS: found 18336 intra-atom interactions NBONDS: found 18274 intra-atom interactions NBONDS: found 18261 intra-atom interactions NBONDS: found 18225 intra-atom interactions NBONDS: found 18198 intra-atom interactions NBONDS: found 18197 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=28927.802 E(kin)=6357.071 temperature=3150.196 | | Etotal =22570.732 grad(E)=136.749 E(BOND)=3028.328 E(ANGL)=6445.885 | | E(DIHE)=0.000 E(IMPR)=2059.772 E(VDW )=184.638 E(CDIH)=1626.722 | | E(NOE )=9004.972 E(PLAN)=220.414 | ------------------------------------------------------------------------------- NBONDS: found 18164 intra-atom interactions NBONDS: found 18142 intra-atom interactions NBONDS: found 18199 intra-atom interactions NBONDS: found 18222 intra-atom interactions NBONDS: found 18269 intra-atom interactions NBONDS: found 18248 intra-atom interactions NBONDS: found 18248 intra-atom interactions NBONDS: found 18275 intra-atom interactions NBONDS: found 18204 intra-atom interactions NBONDS: found 18191 intra-atom interactions NBONDS: found 18202 intra-atom interactions NBONDS: found 18183 intra-atom interactions NBONDS: found 18160 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=29844.480 E(kin)=6653.247 temperature=3296.963 | | Etotal =23191.233 grad(E)=145.406 E(BOND)=2948.456 E(ANGL)=6521.104 | | E(DIHE)=0.000 E(IMPR)=2446.614 E(VDW )=182.955 E(CDIH)=1594.967 | | E(NOE )=9232.817 E(PLAN)=264.321 | ------------------------------------------------------------------------------- NBONDS: found 18119 intra-atom interactions NBONDS: found 18034 intra-atom interactions NBONDS: found 18002 intra-atom interactions NBONDS: found 18022 intra-atom interactions NBONDS: found 17979 intra-atom interactions NBONDS: found 17954 intra-atom interactions NBONDS: found 17906 intra-atom interactions NBONDS: found 17927 intra-atom interactions NBONDS: found 17848 intra-atom interactions NBONDS: found 17868 intra-atom interactions NBONDS: found 17803 intra-atom interactions NBONDS: found 17779 intra-atom interactions NBONDS: found 17790 intra-atom interactions NBONDS: found 17806 intra-atom interactions NBONDS: found 17830 intra-atom interactions NBONDS: found 17801 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=29099.430 E(kin)=5748.820 temperature=2848.782 | | Etotal =23350.610 grad(E)=149.167 E(BOND)=3157.698 E(ANGL)=7109.749 | | E(DIHE)=0.000 E(IMPR)=1845.085 E(VDW )=180.161 E(CDIH)=1616.312 | | E(NOE )=9238.938 E(PLAN)=202.667 | ------------------------------------------------------------------------------- NBONDS: found 17808 intra-atom interactions NBONDS: found 17775 intra-atom interactions NBONDS: found 17759 intra-atom interactions NBONDS: found 17758 intra-atom interactions NBONDS: found 17747 intra-atom interactions NBONDS: found 17768 intra-atom interactions NBONDS: found 17805 intra-atom interactions NBONDS: found 17823 intra-atom interactions NBONDS: found 17833 intra-atom interactions NBONDS: found 17830 intra-atom interactions NBONDS: found 17805 intra-atom interactions NBONDS: found 17760 intra-atom interactions NBONDS: found 17741 intra-atom interactions NBONDS: found 17715 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=29378.551 E(kin)=5917.794 temperature=2932.516 | | Etotal =23460.756 grad(E)=147.099 E(BOND)=3139.384 E(ANGL)=7184.902 | | E(DIHE)=0.000 E(IMPR)=1880.735 E(VDW )=181.501 E(CDIH)=1545.355 | | E(NOE )=9309.578 E(PLAN)=219.302 | ------------------------------------------------------------------------------- NBONDS: found 17685 intra-atom interactions NBONDS: found 17651 intra-atom interactions NBONDS: found 17638 intra-atom interactions NBONDS: found 17663 intra-atom interactions NBONDS: found 17685 intra-atom interactions NBONDS: found 17717 intra-atom interactions NBONDS: found 17697 intra-atom interactions NBONDS: found 17752 intra-atom interactions NBONDS: found 17793 intra-atom interactions NBONDS: found 17714 intra-atom interactions NBONDS: found 17661 intra-atom interactions NBONDS: found 17665 intra-atom interactions NBONDS: found 17686 intra-atom interactions NBONDS: found 17680 intra-atom interactions NBONDS: found 17637 intra-atom interactions NBONDS: found 17594 intra-atom interactions NBONDS: found 17596 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=31910.376 E(kin)=7369.771 temperature=3652.031 | | Etotal =24540.605 grad(E)=179.406 E(BOND)=3911.179 E(ANGL)=7023.635 | | E(DIHE)=0.000 E(IMPR)=2393.724 E(VDW )=181.731 E(CDIH)=1561.194 | | E(NOE )=9198.962 E(PLAN)=270.181 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 17568 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=51903.182 E(kin)=7369.771 temperature=3652.031 | | Etotal =44533.412 grad(E)=442.667 E(BOND)=9777.947 E(ANGL)=17559.088 | | E(DIHE)=0.000 E(IMPR)=5984.309 E(VDW )=181.731 E(CDIH)=1561.194 | | E(NOE )=9198.962 E(PLAN)=270.181 | ------------------------------------------------------------------------------- NBONDS: found 17544 intra-atom interactions NBONDS: found 17545 intra-atom interactions NBONDS: found 17525 intra-atom interactions NBONDS: found 17524 intra-atom interactions NBONDS: found 17541 intra-atom interactions NBONDS: found 17587 intra-atom interactions NBONDS: found 17593 intra-atom interactions NBONDS: found 17605 intra-atom interactions NBONDS: found 17584 intra-atom interactions NBONDS: found 17553 intra-atom interactions NBONDS: found 17563 intra-atom interactions NBONDS: found 17572 intra-atom interactions NBONDS: found 17540 intra-atom interactions NBONDS: found 17555 intra-atom interactions NBONDS: found 17567 intra-atom interactions NBONDS: found 17580 intra-atom interactions NBONDS: found 17585 intra-atom interactions NBONDS: found 17556 intra-atom interactions NBONDS: found 17583 intra-atom interactions NBONDS: found 17578 intra-atom interactions NBONDS: found 17576 intra-atom interactions NBONDS: found 17580 intra-atom interactions NBONDS: found 17602 intra-atom interactions NBONDS: found 17614 intra-atom interactions NBONDS: found 17640 intra-atom interactions NBONDS: found 17656 intra-atom interactions NBONDS: found 17681 intra-atom interactions NBONDS: found 17711 intra-atom interactions NBONDS: found 17742 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=64672.880 E(kin)=19831.720 temperature=9827.450 | | Etotal =44841.160 grad(E)=419.641 E(BOND)=10117.325 E(ANGL)=12271.252 | | E(DIHE)=0.000 E(IMPR)=6309.665 E(VDW )=185.792 E(CDIH)=1529.276 | | E(NOE )=14082.702 E(PLAN)=345.148 | ------------------------------------------------------------------------------- NBONDS: found 17757 intra-atom interactions NBONDS: found 17753 intra-atom interactions NBONDS: found 17739 intra-atom interactions NBONDS: found 17779 intra-atom interactions NBONDS: found 17780 intra-atom interactions NBONDS: found 17759 intra-atom interactions NBONDS: found 17770 intra-atom interactions NBONDS: found 17746 intra-atom interactions NBONDS: found 17720 intra-atom interactions NBONDS: found 17684 intra-atom interactions NBONDS: found 17697 intra-atom interactions NBONDS: found 17688 intra-atom interactions NBONDS: found 17695 intra-atom interactions NBONDS: found 17736 intra-atom interactions NBONDS: found 17738 intra-atom interactions NBONDS: found 17707 intra-atom interactions NBONDS: found 17666 intra-atom interactions NBONDS: found 17656 intra-atom interactions NBONDS: found 17687 intra-atom interactions NBONDS: found 17698 intra-atom interactions NBONDS: found 17678 intra-atom interactions NBONDS: found 17673 intra-atom interactions NBONDS: found 17648 intra-atom interactions NBONDS: found 17649 intra-atom interactions NBONDS: found 17660 intra-atom interactions NBONDS: found 17636 intra-atom interactions NBONDS: found 17640 intra-atom interactions NBONDS: found 17629 intra-atom interactions NBONDS: found 17621 intra-atom interactions NBONDS: found 17648 intra-atom interactions NBONDS: found 17625 intra-atom interactions NBONDS: found 17627 intra-atom interactions NBONDS: found 17605 intra-atom interactions NBONDS: found 17600 intra-atom interactions NBONDS: found 17580 intra-atom interactions NBONDS: found 17614 intra-atom interactions NBONDS: found 17619 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=42812.358 E(kin)=8679.361 temperature=4300.988 | | Etotal =34132.998 grad(E)=323.065 E(BOND)=4913.299 E(ANGL)=10574.484 | | E(DIHE)=0.000 E(IMPR)=4146.765 E(VDW )=184.688 E(CDIH)=1576.957 | | E(NOE )=12394.951 E(PLAN)=341.853 | ------------------------------------------------------------------------------- NBONDS: found 17652 intra-atom interactions NBONDS: found 17696 intra-atom interactions NBONDS: found 17753 intra-atom interactions NBONDS: found 17767 intra-atom interactions NBONDS: found 17810 intra-atom interactions NBONDS: found 17820 intra-atom interactions NBONDS: found 17820 intra-atom interactions NBONDS: found 17816 intra-atom interactions NBONDS: found 17830 intra-atom interactions NBONDS: found 17838 intra-atom interactions NBONDS: found 17861 intra-atom interactions NBONDS: found 17848 intra-atom interactions NBONDS: found 17822 intra-atom interactions NBONDS: found 17820 intra-atom interactions NBONDS: found 17829 intra-atom interactions NBONDS: found 17838 intra-atom interactions NBONDS: found 17858 intra-atom interactions NBONDS: found 17854 intra-atom interactions NBONDS: found 17846 intra-atom interactions NBONDS: found 17842 intra-atom interactions NBONDS: found 17815 intra-atom interactions NBONDS: found 17796 intra-atom interactions NBONDS: found 17799 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=37725.380 E(kin)=7245.762 temperature=3590.579 | | Etotal =30479.618 grad(E)=221.318 E(BOND)=3479.123 E(ANGL)=9362.733 | | E(DIHE)=0.000 E(IMPR)=2876.855 E(VDW )=190.289 E(CDIH)=1526.256 | | E(NOE )=12680.191 E(PLAN)=364.170 | ------------------------------------------------------------------------------- NBONDS: found 17750 intra-atom interactions NBONDS: found 17778 intra-atom interactions NBONDS: found 17775 intra-atom interactions NBONDS: found 17752 intra-atom interactions NBONDS: found 17740 intra-atom interactions NBONDS: found 17735 intra-atom interactions NBONDS: found 17763 intra-atom interactions NBONDS: found 17842 intra-atom interactions NBONDS: found 17824 intra-atom interactions NBONDS: found 17824 intra-atom interactions NBONDS: found 17806 intra-atom interactions NBONDS: found 17845 intra-atom interactions NBONDS: found 17864 intra-atom interactions NBONDS: found 17929 intra-atom interactions NBONDS: found 17963 intra-atom interactions NBONDS: found 17933 intra-atom interactions NBONDS: found 17901 intra-atom interactions NBONDS: found 17863 intra-atom interactions NBONDS: found 17899 intra-atom interactions NBONDS: found 17877 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36675.284 E(kin)=6157.248 temperature=3051.175 | | Etotal =30518.035 grad(E)=225.896 E(BOND)=3857.515 E(ANGL)=9336.290 | | E(DIHE)=0.000 E(IMPR)=2309.730 E(VDW )=194.398 E(CDIH)=1594.468 | | E(NOE )=12862.288 E(PLAN)=363.346 | ------------------------------------------------------------------------------- NBONDS: found 17928 intra-atom interactions NBONDS: found 17907 intra-atom interactions NBONDS: found 17889 intra-atom interactions NBONDS: found 17898 intra-atom interactions NBONDS: found 17944 intra-atom interactions NBONDS: found 17957 intra-atom interactions NBONDS: found 17939 intra-atom interactions NBONDS: found 17928 intra-atom interactions NBONDS: found 17942 intra-atom interactions NBONDS: found 17908 intra-atom interactions NBONDS: found 17903 intra-atom interactions NBONDS: found 17923 intra-atom interactions NBONDS: found 17916 intra-atom interactions NBONDS: found 17929 intra-atom interactions NBONDS: found 17950 intra-atom interactions NBONDS: found 17933 intra-atom interactions NBONDS: found 17979 intra-atom interactions NBONDS: found 18051 intra-atom interactions NBONDS: found 18074 intra-atom interactions NBONDS: found 18075 intra-atom interactions NBONDS: found 18091 intra-atom interactions NBONDS: found 18089 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=37733.047 E(kin)=6296.431 temperature=3120.146 | | Etotal =31436.616 grad(E)=289.602 E(BOND)=3069.050 E(ANGL)=10170.735 | | E(DIHE)=0.000 E(IMPR)=3105.005 E(VDW )=198.510 E(CDIH)=1526.139 | | E(NOE )=12990.483 E(PLAN)=376.694 | ------------------------------------------------------------------------------- NBONDS: found 18107 intra-atom interactions NBONDS: found 18099 intra-atom interactions NBONDS: found 18148 intra-atom interactions NBONDS: found 18177 intra-atom interactions NBONDS: found 18156 intra-atom interactions NBONDS: found 18140 intra-atom interactions NBONDS: found 18145 intra-atom interactions NBONDS: found 18135 intra-atom interactions NBONDS: found 18130 intra-atom interactions NBONDS: found 18144 intra-atom interactions NBONDS: found 18163 intra-atom interactions NBONDS: found 18178 intra-atom interactions NBONDS: found 18201 intra-atom interactions NBONDS: found 18202 intra-atom interactions NBONDS: found 18208 intra-atom interactions NBONDS: found 18220 intra-atom interactions NBONDS: found 18226 intra-atom interactions NBONDS: found 18236 intra-atom interactions NBONDS: found 18249 intra-atom interactions NBONDS: found 18231 intra-atom interactions NBONDS: found 18214 intra-atom interactions NBONDS: found 18196 intra-atom interactions NBONDS: found 18195 intra-atom interactions NBONDS: found 18207 intra-atom interactions NBONDS: found 18215 intra-atom interactions NBONDS: found 18215 intra-atom interactions NBONDS: found 18222 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=40753.832 E(kin)=6771.156 temperature=3355.392 | | Etotal =33982.676 grad(E)=341.953 E(BOND)=4955.671 E(ANGL)=9478.504 | | E(DIHE)=0.000 E(IMPR)=4214.247 E(VDW )=199.828 E(CDIH)=1633.709 | | E(NOE )=13126.615 E(PLAN)=374.102 | ------------------------------------------------------------------------------- NBONDS: found 18202 intra-atom interactions NBONDS: found 18214 intra-atom interactions NBONDS: found 18174 intra-atom interactions NBONDS: found 18185 intra-atom interactions NBONDS: found 18214 intra-atom interactions NBONDS: found 18215 intra-atom interactions NBONDS: found 18246 intra-atom interactions NBONDS: found 18257 intra-atom interactions NBONDS: found 18274 intra-atom interactions NBONDS: found 18260 intra-atom interactions NBONDS: found 18286 intra-atom interactions NBONDS: found 18302 intra-atom interactions NBONDS: found 18315 intra-atom interactions NBONDS: found 18326 intra-atom interactions NBONDS: found 18309 intra-atom interactions NBONDS: found 18308 intra-atom interactions NBONDS: found 18325 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18354 intra-atom interactions NBONDS: found 18359 intra-atom interactions NBONDS: found 18344 intra-atom interactions NBONDS: found 18341 intra-atom interactions NBONDS: found 18353 intra-atom interactions NBONDS: found 18378 intra-atom interactions NBONDS: found 18382 intra-atom interactions NBONDS: found 18394 intra-atom interactions NBONDS: found 18388 intra-atom interactions NBONDS: found 18375 intra-atom interactions NBONDS: found 18351 intra-atom interactions NBONDS: found 18344 intra-atom interactions NBONDS: found 18339 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18314 intra-atom interactions NBONDS: found 18311 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18346 intra-atom interactions NBONDS: found 18321 intra-atom interactions NBONDS: found 18285 intra-atom interactions NBONDS: found 18286 intra-atom interactions NBONDS: found 18299 intra-atom interactions NBONDS: found 18306 intra-atom interactions NBONDS: found 18295 intra-atom interactions NBONDS: found 18291 intra-atom interactions NBONDS: found 18284 intra-atom interactions NBONDS: found 18281 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=86601.603 E(kin)=22334.462 temperature=11067.664 | | Etotal =64267.141 grad(E)=549.078 E(BOND)=19282.670 E(ANGL)=13996.796 | | E(DIHE)=0.000 E(IMPR)=12099.316 E(VDW )=203.348 E(CDIH)=1510.391 | | E(NOE )=16778.094 E(PLAN)=396.526 | ------------------------------------------------------------------------------- NBONDS: found 18259 intra-atom interactions NBONDS: found 18261 intra-atom interactions NBONDS: found 18306 intra-atom interactions NBONDS: found 18298 intra-atom interactions NBONDS: found 18290 intra-atom interactions NBONDS: found 18312 intra-atom interactions NBONDS: found 18292 intra-atom interactions NBONDS: found 18296 intra-atom interactions NBONDS: found 18281 intra-atom interactions NBONDS: found 18302 intra-atom interactions NBONDS: found 18338 intra-atom interactions NBONDS: found 18370 intra-atom interactions NBONDS: found 18399 intra-atom interactions NBONDS: found 18393 intra-atom interactions NBONDS: found 18391 intra-atom interactions NBONDS: found 18441 intra-atom interactions NBONDS: found 18453 intra-atom interactions NBONDS: found 18440 intra-atom interactions NBONDS: found 18453 intra-atom interactions NBONDS: found 18463 intra-atom interactions NBONDS: found 18433 intra-atom interactions NBONDS: found 18415 intra-atom interactions NBONDS: found 18403 intra-atom interactions NBONDS: found 18400 intra-atom interactions NBONDS: found 18363 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 19:09:35 created by user: COOR>ATOM 1 P GUA 1 12.880 3.648 8.888 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.214 4.118 6.848 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 = 2.8456 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9268 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9444 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9867 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8026 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1276 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 = 2.9419 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3606 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5616 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8348 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0335 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6244 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7601 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6059 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1238 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6381 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9774 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7301 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8809 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4373 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 15383 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15486 intra-atom interactions NBONDS: found 15532 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15677 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =110823.704 grad(E)=342.715 E(BOND)=16905.052 E(VDW )=11080.731 | | E(CDIH)=4096.613 E(NOE )=78180.967 E(PLAN)=560.342 | ------------------------------------------------------------------------------- NBONDS: found 15721 intra-atom interactions NBONDS: found 15711 intra-atom interactions NBONDS: found 15721 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =61549.399 grad(E)=172.601 E(BOND)=4498.606 E(VDW )=8018.689 | | E(CDIH)=3119.975 E(NOE )=45518.635 E(PLAN)=393.494 | ------------------------------------------------------------------------------- NBONDS: found 15684 intra-atom interactions NBONDS: found 15659 intra-atom interactions NBONDS: found 15605 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =42166.691 grad(E)=124.563 E(BOND)=2030.572 E(VDW )=5843.608 | | E(CDIH)=2304.634 E(NOE )=31699.012 E(PLAN)=288.866 | ------------------------------------------------------------------------------- NBONDS: found 15518 intra-atom interactions NBONDS: found 15414 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =32596.040 grad(E)=92.953 E(BOND)=1283.309 E(VDW )=4229.859 | | E(CDIH)=1674.017 E(NOE )=25146.715 E(PLAN)=262.141 | ------------------------------------------------------------------------------- NBONDS: found 15287 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =26625.630 grad(E)=67.877 E(BOND)=722.339 E(VDW )=3193.701 | | E(CDIH)=1522.830 E(NOE )=20939.228 E(PLAN)=247.533 | ------------------------------------------------------------------------------- NBONDS: found 15235 intra-atom interactions NBONDS: found 15072 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =23302.847 grad(E)=71.059 E(BOND)=870.778 E(VDW )=2353.367 | | E(CDIH)=1394.830 E(NOE )=18381.670 E(PLAN)=302.202 | ------------------------------------------------------------------------------- NBONDS: found 14972 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =20245.460 grad(E)=58.036 E(BOND)=592.767 E(VDW )=2058.273 | | E(CDIH)=1017.357 E(NOE )=16258.066 E(PLAN)=318.996 | ------------------------------------------------------------------------------- NBONDS: found 14788 intra-atom interactions NBONDS: found 14322 intra-atom interactions NBONDS: found 14723 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =17971.741 grad(E)=58.356 E(BOND)=696.166 E(VDW )=1792.875 | | E(CDIH)=1140.201 E(NOE )=14028.756 E(PLAN)=313.743 | ------------------------------------------------------------------------------- NBONDS: found 14656 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =15153.693 grad(E)=46.345 E(BOND)=484.991 E(VDW )=1649.572 | | E(CDIH)=679.458 E(NOE )=12084.291 E(PLAN)=255.381 | ------------------------------------------------------------------------------- NBONDS: found 14624 intra-atom interactions NBONDS: found 14546 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =13593.041 grad(E)=52.160 E(BOND)=525.713 E(VDW )=1521.082 | | E(CDIH)=693.231 E(NOE )=10634.775 E(PLAN)=218.240 | ------------------------------------------------------------------------------- NBONDS: found 14412 intra-atom interactions NBONDS: found 14555 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =13276.684 grad(E)=37.188 E(BOND)=412.556 E(VDW )=1482.997 | | E(CDIH)=851.777 E(NOE )=10315.880 E(PLAN)=213.474 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =13082.784 grad(E)=36.391 E(BOND)=412.277 E(VDW )=1483.086 | | E(CDIH)=654.588 E(NOE )=10319.320 E(PLAN)=213.513 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =13082.590 grad(E)=36.393 E(BOND)=412.287 E(VDW )=1483.082 | | E(CDIH)=654.541 E(NOE )=10319.170 E(PLAN)=213.511 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =13082.575 grad(E)=36.393 E(BOND)=412.288 E(VDW )=1483.081 | | E(CDIH)=654.537 E(NOE )=10319.157 E(PLAN)=213.511 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =13280.708 grad(E)=37.136 E(BOND)=412.288 E(VDW )=1483.081 | | E(CDIH)=852.674 E(NOE )=10319.154 E(PLAN)=213.511 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =13082.570 grad(E)=36.393 E(BOND)=412.288 E(VDW )=1483.081 | | E(CDIH)=654.536 E(NOE )=10319.154 E(PLAN)=213.511 | ------------------------------------------------------------------------------- %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 14489 intra-atom interactions NBONDS: found 14444 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =95636.606 grad(E)=329.284 E(BOND)=13981.644 E(ANGL)=62020.016 | | E(VDW )=2875.323 E(CDIH)=2076.742 E(NOE )=14322.806 E(PLAN)=360.076 | ------------------------------------------------------------------------------- NBONDS: found 14450 intra-atom interactions NBONDS: found 14377 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =61903.258 grad(E)=174.416 E(BOND)=4963.221 E(ANGL)=32360.152 | | E(VDW )=2799.681 E(CDIH)=2450.848 E(NOE )=18930.611 E(PLAN)=398.746 | ------------------------------------------------------------------------------- NBONDS: found 14285 intra-atom interactions NBONDS: found 14140 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =50914.141 grad(E)=108.767 E(BOND)=2815.928 E(ANGL)=21662.341 | | E(VDW )=2870.816 E(CDIH)=2669.576 E(NOE )=20501.797 E(PLAN)=393.683 | ------------------------------------------------------------------------------- NBONDS: found 14063 intra-atom interactions NBONDS: found 13919 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =43995.389 grad(E)=102.316 E(BOND)=2589.744 E(ANGL)=16812.361 | | E(VDW )=2735.007 E(CDIH)=2734.471 E(NOE )=18800.104 E(PLAN)=323.703 | ------------------------------------------------------------------------------- NBONDS: found 13821 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =39070.348 grad(E)=83.468 E(BOND)=1740.962 E(ANGL)=14479.136 | | E(VDW )=2455.210 E(CDIH)=2697.651 E(NOE )=17380.282 E(PLAN)=317.107 | ------------------------------------------------------------------------------- NBONDS: found 13657 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =35655.007 grad(E)=80.326 E(BOND)=1691.828 E(ANGL)=13309.510 | | E(VDW )=2373.246 E(CDIH)=2725.178 E(NOE )=15263.003 E(PLAN)=292.242 | ------------------------------------------------------------------------------- NBONDS: found 13503 intra-atom interactions NBONDS: found 13394 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =32474.790 grad(E)=71.215 E(BOND)=1443.877 E(ANGL)=12006.757 | | E(VDW )=2236.279 E(CDIH)=2858.831 E(NOE )=13640.988 E(PLAN)=288.057 | ------------------------------------------------------------------------------- NBONDS: found 13259 intra-atom interactions NBONDS: found 13168 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =30177.445 grad(E)=65.957 E(BOND)=1234.348 E(ANGL)=10981.240 | | E(VDW )=2125.391 E(CDIH)=2864.051 E(NOE )=12664.504 E(PLAN)=307.910 | ------------------------------------------------------------------------------- NBONDS: found 13115 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =27756.650 grad(E)=61.875 E(BOND)=1069.403 E(ANGL)=9971.128 | | E(VDW )=1911.093 E(CDIH)=2711.983 E(NOE )=11773.672 E(PLAN)=319.370 | ------------------------------------------------------------------------------- NBONDS: found 13045 intra-atom interactions NBONDS: found 12961 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =25340.475 grad(E)=55.993 E(BOND)=1163.284 E(ANGL)=8225.077 | | E(VDW )=1851.151 E(CDIH)=2635.036 E(NOE )=11131.274 E(PLAN)=334.653 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =23688.918 grad(E)=55.225 E(BOND)=942.045 E(ANGL)=7415.143 | | E(VDW )=1762.770 E(CDIH)=2575.514 E(NOE )=10662.146 E(PLAN)=331.300 | ------------------------------------------------------------------------------- NBONDS: found 12898 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =22454.831 grad(E)=33.289 E(BOND)=841.066 E(ANGL)=6888.826 | | E(VDW )=1685.710 E(CDIH)=2500.761 E(NOE )=10213.963 E(PLAN)=324.504 | ------------------------------------------------------------------------------- NBONDS: found 12762 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =21520.213 grad(E)=37.993 E(BOND)=826.531 E(ANGL)=6570.219 | | E(VDW )=1591.635 E(CDIH)=2424.466 E(NOE )=9787.542 E(PLAN)=319.820 | ------------------------------------------------------------------------------- NBONDS: found 12734 intra-atom interactions NBONDS: found 12696 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =20649.583 grad(E)=41.772 E(BOND)=816.146 E(ANGL)=6424.988 | | E(VDW )=1505.007 E(CDIH)=2341.234 E(NOE )=9249.677 E(PLAN)=312.531 | ------------------------------------------------------------------------------- NBONDS: found 12695 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =19877.230 grad(E)=30.941 E(BOND)=740.822 E(ANGL)=6217.613 | | E(VDW )=1500.907 E(CDIH)=2280.259 E(NOE )=8831.280 E(PLAN)=306.350 | ------------------------------------------------------------------------------- NBONDS: found 12677 intra-atom interactions NBONDS: found 12633 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =19332.856 grad(E)=30.333 E(BOND)=703.915 E(ANGL)=6094.133 | | E(VDW )=1464.041 E(CDIH)=2219.591 E(NOE )=8543.448 E(PLAN)=307.727 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =18898.415 grad(E)=26.291 E(BOND)=677.838 E(ANGL)=5910.324 | | E(VDW )=1401.417 E(CDIH)=2183.369 E(NOE )=8411.245 E(PLAN)=314.223 | ------------------------------------------------------------------------------- NBONDS: found 12571 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =18485.642 grad(E)=28.068 E(BOND)=626.187 E(ANGL)=5798.639 | | E(VDW )=1376.015 E(CDIH)=2162.768 E(NOE )=8201.221 E(PLAN)=320.812 | ------------------------------------------------------------------------------- NBONDS: found 12515 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =18045.900 grad(E)=25.471 E(BOND)=630.245 E(ANGL)=5617.402 | | E(VDW )=1319.142 E(CDIH)=2156.878 E(NOE )=7996.736 E(PLAN)=325.498 | ------------------------------------------------------------------------------- NBONDS: found 12450 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =17726.410 grad(E)=22.544 E(BOND)=598.155 E(ANGL)=5529.868 | | E(VDW )=1272.601 E(CDIH)=2160.547 E(NOE )=7835.054 E(PLAN)=330.185 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =17424.175 grad(E)=20.978 E(BOND)=557.655 E(ANGL)=5498.647 | | E(VDW )=1272.932 E(CDIH)=2178.265 E(NOE )=7582.733 E(PLAN)=333.942 | ------------------------------------------------------------------------------- NBONDS: found 12393 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =17170.244 grad(E)=23.762 E(BOND)=558.800 E(ANGL)=5458.114 | | E(VDW )=1274.269 E(CDIH)=2177.652 E(NOE )=7365.866 E(PLAN)=335.542 | ------------------------------------------------------------------------------- NBONDS: found 12334 intra-atom interactions NBONDS: found 12299 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =16827.105 grad(E)=24.803 E(BOND)=553.217 E(ANGL)=5394.212 | | E(VDW )=1268.463 E(CDIH)=2159.710 E(NOE )=7117.312 E(PLAN)=334.190 | ------------------------------------------------------------------------------- NBONDS: found 12241 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =16534.848 grad(E)=22.198 E(BOND)=549.735 E(ANGL)=5368.757 | | E(VDW )=1259.351 E(CDIH)=2139.134 E(NOE )=6885.578 E(PLAN)=332.293 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =16346.629 grad(E)=16.791 E(BOND)=553.720 E(ANGL)=5291.079 | | E(VDW )=1264.641 E(CDIH)=2122.635 E(NOE )=6783.188 E(PLAN)=331.366 | ------------------------------------------------------------------------------- NBONDS: found 12198 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =16169.095 grad(E)=16.552 E(BOND)=554.285 E(ANGL)=5241.393 | | E(VDW )=1246.974 E(CDIH)=2110.367 E(NOE )=6685.598 E(PLAN)=330.479 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =15960.980 grad(E)=21.603 E(BOND)=544.213 E(ANGL)=5127.637 | | E(VDW )=1191.876 E(CDIH)=2108.720 E(NOE )=6661.923 E(PLAN)=326.612 | ------------------------------------------------------------------------------- NBONDS: found 12115 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =15684.971 grad(E)=26.811 E(BOND)=579.834 E(ANGL)=4968.461 | | E(VDW )=1120.024 E(CDIH)=2108.891 E(NOE )=6583.105 E(PLAN)=324.656 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =15357.265 grad(E)=26.639 E(BOND)=609.743 E(ANGL)=4776.657 | | E(VDW )=1043.709 E(CDIH)=2098.930 E(NOE )=6506.158 E(PLAN)=322.068 | ------------------------------------------------------------------------------- NBONDS: found 12031 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =15070.040 grad(E)=22.882 E(BOND)=606.982 E(ANGL)=4593.441 | | E(VDW )=1092.923 E(CDIH)=2084.880 E(NOE )=6371.839 E(PLAN)=319.975 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.152154328E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.13592 -0.05618 -0.14588 ang. mom. [amu A/ps] : -66616.32373 35147.44831 -3741.90116 kin. ener. [Kcal/mol] : 3.47178 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12007 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21042.744 E(kin)=5778.985 temperature=2863.730 | | Etotal =15263.759 grad(E)=61.165 E(BOND)=60.698 E(ANGL)=459.344 | | E(DIHE)=0.000 E(IMPR)=4874.100 E(VDW )=1092.923 E(CDIH)=2084.880 | | E(NOE )=6371.839 E(PLAN)=319.975 | ------------------------------------------------------------------------------- NBONDS: found 12002 intra-atom interactions NBONDS: found 11980 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11889 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11760 intra-atom interactions NBONDS: found 11716 intra-atom interactions NBONDS: found 11690 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11579 intra-atom interactions NBONDS: found 11489 intra-atom interactions NBONDS: found 11437 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=21116.732 E(kin)=6541.689 temperature=3241.682 | | Etotal =14575.043 grad(E)=64.750 E(BOND)=2324.047 E(ANGL)=3803.154 | | E(DIHE)=0.000 E(IMPR)=2499.744 E(VDW )=452.824 E(CDIH)=1135.551 | | E(NOE )=4164.862 E(PLAN)=194.861 | ------------------------------------------------------------------------------- NBONDS: found 11369 intra-atom interactions NBONDS: found 11312 intra-atom interactions NBONDS: found 11261 intra-atom interactions NBONDS: found 11189 intra-atom interactions NBONDS: found 11175 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11175 intra-atom interactions NBONDS: found 11144 intra-atom interactions NBONDS: found 11111 intra-atom interactions NBONDS: found 11072 intra-atom interactions NBONDS: found 11054 intra-atom interactions NBONDS: found 11003 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18247.203 E(kin)=6578.049 temperature=3259.699 | | Etotal =11669.154 grad(E)=58.601 E(BOND)=2092.547 E(ANGL)=3438.741 | | E(DIHE)=0.000 E(IMPR)=1781.547 E(VDW )=293.272 E(CDIH)=1009.597 | | E(NOE )=2871.786 E(PLAN)=181.665 | ------------------------------------------------------------------------------- NBONDS: found 10877 intra-atom interactions NBONDS: found 10805 intra-atom interactions NBONDS: found 10822 intra-atom interactions NBONDS: found 10785 intra-atom interactions NBONDS: found 10773 intra-atom interactions NBONDS: found 10725 intra-atom interactions NBONDS: found 10700 intra-atom interactions NBONDS: found 10663 intra-atom interactions NBONDS: found 10614 intra-atom interactions NBONDS: found 10527 intra-atom interactions NBONDS: found 10484 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17201.999 E(kin)=6154.348 temperature=3049.738 | | Etotal =11047.651 grad(E)=58.776 E(BOND)=2077.265 E(ANGL)=3382.925 | | E(DIHE)=0.000 E(IMPR)=1649.184 E(VDW )=176.762 E(CDIH)=1007.979 | | E(NOE )=2622.900 E(PLAN)=130.635 | ------------------------------------------------------------------------------- NBONDS: found 10445 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10375 intra-atom interactions NBONDS: found 10417 intra-atom interactions NBONDS: found 10415 intra-atom interactions NBONDS: found 10429 intra-atom interactions NBONDS: found 10505 intra-atom interactions NBONDS: found 10532 intra-atom interactions NBONDS: found 10556 intra-atom interactions NBONDS: found 10551 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16610.073 E(kin)=6317.073 temperature=3130.375 | | Etotal =10293.000 grad(E)=58.181 E(BOND)=1762.906 E(ANGL)=3415.764 | | E(DIHE)=0.000 E(IMPR)=1434.288 E(VDW )=228.265 E(CDIH)=764.055 | | E(NOE )=2593.511 E(PLAN)=94.211 | ------------------------------------------------------------------------------- NBONDS: found 10547 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10491 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10510 intra-atom interactions NBONDS: found 10500 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10535 intra-atom interactions NBONDS: found 10540 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16267.527 E(kin)=5952.019 temperature=2949.475 | | Etotal =10315.508 grad(E)=59.438 E(BOND)=1926.844 E(ANGL)=3116.362 | | E(DIHE)=0.000 E(IMPR)=1610.468 E(VDW )=233.768 E(CDIH)=760.059 | | E(NOE )=2532.180 E(PLAN)=135.827 | ------------------------------------------------------------------------------- NBONDS: found 10516 intra-atom interactions NBONDS: found 10515 intra-atom interactions NBONDS: found 10515 intra-atom interactions NBONDS: found 10534 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10667 intra-atom interactions NBONDS: found 10695 intra-atom interactions NBONDS: found 10681 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=16652.894 E(kin)=5872.628 temperature=2910.134 | | Etotal =10780.266 grad(E)=61.289 E(BOND)=1985.860 E(ANGL)=3218.386 | | E(DIHE)=0.000 E(IMPR)=1698.368 E(VDW )=255.056 E(CDIH)=814.397 | | E(NOE )=2645.201 E(PLAN)=162.998 | ------------------------------------------------------------------------------- NBONDS: found 10698 intra-atom interactions NBONDS: found 10751 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10917 intra-atom interactions NBONDS: found 10926 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 10941 intra-atom interactions NBONDS: found 10940 intra-atom interactions NBONDS: found 10941 intra-atom interactions NBONDS: found 10959 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16586.916 E(kin)=6284.267 temperature=3114.118 | | Etotal =10302.649 grad(E)=59.924 E(BOND)=2031.710 E(ANGL)=3202.616 | | E(DIHE)=0.000 E(IMPR)=1416.636 E(VDW )=218.591 E(CDIH)=822.374 | | E(NOE )=2498.202 E(PLAN)=112.519 | ------------------------------------------------------------------------------- NBONDS: found 10996 intra-atom interactions NBONDS: found 11049 intra-atom interactions NBONDS: found 11088 intra-atom interactions NBONDS: found 11117 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11136 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23115.087 E(kin)=5853.234 temperature=2900.523 | | Etotal =17261.853 grad(E)=118.517 E(BOND)=4029.183 E(ANGL)=6291.338 | | E(DIHE)=0.000 E(IMPR)=3150.679 E(VDW )=301.946 E(CDIH)=719.808 | | E(NOE )=2650.826 E(PLAN)=118.074 | ------------------------------------------------------------------------------- NBONDS: found 11128 intra-atom interactions NBONDS: found 11072 intra-atom interactions NBONDS: found 11098 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11107 intra-atom interactions NBONDS: found 11117 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19331.685 E(kin)=6231.344 temperature=3087.893 | | Etotal =13100.341 grad(E)=89.079 E(BOND)=2398.210 E(ANGL)=4018.477 | | E(DIHE)=0.000 E(IMPR)=2504.169 E(VDW )=425.618 E(CDIH)=772.534 | | E(NOE )=2832.481 E(PLAN)=148.854 | ------------------------------------------------------------------------------- NBONDS: found 11051 intra-atom interactions NBONDS: found 10986 intra-atom interactions NBONDS: found 10969 intra-atom interactions NBONDS: found 10951 intra-atom interactions NBONDS: found 10953 intra-atom interactions NBONDS: found 10890 intra-atom interactions NBONDS: found 10815 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18416.344 E(kin)=6245.453 temperature=3094.884 | | Etotal =12170.891 grad(E)=84.658 E(BOND)=2143.521 E(ANGL)=3556.403 | | E(DIHE)=0.000 E(IMPR)=2363.732 E(VDW )=432.670 E(CDIH)=917.852 | | E(NOE )=2593.393 E(PLAN)=163.319 | ------------------------------------------------------------------------------- NBONDS: found 10718 intra-atom interactions NBONDS: found 10638 intra-atom interactions NBONDS: found 10550 intra-atom interactions NBONDS: found 10526 intra-atom interactions NBONDS: found 10434 intra-atom interactions NBONDS: found 10387 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10278 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18309.833 E(kin)=6075.375 temperature=3010.604 | | Etotal =12234.458 grad(E)=88.392 E(BOND)=2256.137 E(ANGL)=3654.039 | | E(DIHE)=0.000 E(IMPR)=2370.473 E(VDW )=329.176 E(CDIH)=721.770 | | E(NOE )=2752.118 E(PLAN)=150.744 | ------------------------------------------------------------------------------- NBONDS: found 10298 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10216 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10140 intra-atom interactions NBONDS: found 10135 intra-atom interactions NBONDS: found 10120 intra-atom interactions NBONDS: found 10079 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17962.219 E(kin)=6054.186 temperature=3000.103 | | Etotal =11908.033 grad(E)=85.824 E(BOND)=2069.774 E(ANGL)=3475.066 | | E(DIHE)=0.000 E(IMPR)=2643.040 E(VDW )=275.479 E(CDIH)=673.618 | | E(NOE )=2576.513 E(PLAN)=194.543 | ------------------------------------------------------------------------------- NBONDS: found 9993 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 9971 intra-atom interactions NBONDS: found 9950 intra-atom interactions NBONDS: found 9923 intra-atom interactions NBONDS: found 9905 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9935 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=18071.237 E(kin)=6146.066 temperature=3045.634 | | Etotal =11925.170 grad(E)=85.409 E(BOND)=2017.632 E(ANGL)=3568.031 | | E(DIHE)=0.000 E(IMPR)=2503.496 E(VDW )=424.094 E(CDIH)=692.301 | | E(NOE )=2584.291 E(PLAN)=135.325 | ------------------------------------------------------------------------------- NBONDS: found 9956 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10139 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=18328.847 E(kin)=6167.221 temperature=3056.117 | | Etotal =12161.626 grad(E)=88.182 E(BOND)=2127.322 E(ANGL)=3446.580 | | E(DIHE)=0.000 E(IMPR)=2574.741 E(VDW )=390.744 E(CDIH)=623.575 | | E(NOE )=2781.547 E(PLAN)=217.117 | ------------------------------------------------------------------------------- NBONDS: found 10097 intra-atom interactions NBONDS: found 10132 intra-atom interactions NBONDS: found 10120 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10128 intra-atom interactions NBONDS: found 10113 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10083 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=18226.135 E(kin)=6081.138 temperature=3013.459 | | Etotal =12144.996 grad(E)=89.883 E(BOND)=2140.918 E(ANGL)=3531.783 | | E(DIHE)=0.000 E(IMPR)=2565.541 E(VDW )=350.887 E(CDIH)=705.638 | | E(NOE )=2615.382 E(PLAN)=234.846 | ------------------------------------------------------------------------------- NBONDS: found 10066 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 10046 intra-atom interactions NBONDS: found 10069 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10085 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20670.295 E(kin)=6244.766 temperature=3094.544 | | Etotal =14425.529 grad(E)=99.829 E(BOND)=2174.126 E(ANGL)=3468.187 | | E(DIHE)=0.000 E(IMPR)=4962.363 E(VDW )=288.786 E(CDIH)=674.597 | | E(NOE )=2678.226 E(PLAN)=179.244 | ------------------------------------------------------------------------------- NBONDS: found 10061 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10135 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10163 intra-atom interactions NBONDS: found 10177 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10164 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19227.631 E(kin)=6996.285 temperature=3466.953 | | Etotal =12231.346 grad(E)=107.213 E(BOND)=2414.142 E(ANGL)=3961.668 | | E(DIHE)=0.000 E(IMPR)=1467.630 E(VDW )=321.206 E(CDIH)=682.425 | | E(NOE )=3173.680 E(PLAN)=210.596 | ------------------------------------------------------------------------------- NBONDS: found 10165 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10206 intra-atom interactions NBONDS: found 10198 intra-atom interactions NBONDS: found 10214 intra-atom interactions NBONDS: found 10207 intra-atom interactions NBONDS: found 10226 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10255 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10316 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16563.461 E(kin)=6595.297 temperature=3268.247 | | Etotal =9968.163 grad(E)=91.699 E(BOND)=1847.363 E(ANGL)=2998.931 | | E(DIHE)=0.000 E(IMPR)=1313.198 E(VDW )=334.705 E(CDIH)=442.709 | | E(NOE )=2858.554 E(PLAN)=172.704 | ------------------------------------------------------------------------------- NBONDS: found 10290 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10246 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10223 intra-atom interactions NBONDS: found 10228 intra-atom interactions NBONDS: found 10254 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10317 intra-atom interactions NBONDS: found 10345 intra-atom interactions NBONDS: found 10364 intra-atom interactions NBONDS: found 10358 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15291.366 E(kin)=6527.322 temperature=3234.562 | | Etotal =8764.043 grad(E)=87.323 E(BOND)=1895.702 E(ANGL)=2659.409 | | E(DIHE)=0.000 E(IMPR)=1119.941 E(VDW )=326.491 E(CDIH)=334.520 | | E(NOE )=2350.488 E(PLAN)=77.493 | ------------------------------------------------------------------------------- NBONDS: found 10357 intra-atom interactions NBONDS: found 10337 intra-atom interactions NBONDS: found 10359 intra-atom interactions NBONDS: found 10331 intra-atom interactions NBONDS: found 10359 intra-atom interactions NBONDS: found 10347 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10385 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10460 intra-atom interactions NBONDS: found 10491 intra-atom interactions NBONDS: found 10495 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14535.462 E(kin)=6086.756 temperature=3016.243 | | Etotal =8448.707 grad(E)=84.961 E(BOND)=1863.366 E(ANGL)=2701.240 | | E(DIHE)=0.000 E(IMPR)=960.633 E(VDW )=327.679 E(CDIH)=476.535 | | E(NOE )=2035.068 E(PLAN)=84.186 | ------------------------------------------------------------------------------- NBONDS: found 10501 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10563 intra-atom interactions NBONDS: found 10589 intra-atom interactions NBONDS: found 10561 intra-atom interactions NBONDS: found 10574 intra-atom interactions NBONDS: found 10583 intra-atom interactions NBONDS: found 10575 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10555 intra-atom interactions NBONDS: found 10562 intra-atom interactions NBONDS: found 10573 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14273.783 E(kin)=5887.084 temperature=2917.298 | | Etotal =8386.699 grad(E)=88.930 E(BOND)=1838.896 E(ANGL)=2829.073 | | E(DIHE)=0.000 E(IMPR)=1057.164 E(VDW )=342.282 E(CDIH)=311.523 | | E(NOE )=1872.054 E(PLAN)=135.708 | ------------------------------------------------------------------------------- NBONDS: found 10594 intra-atom interactions NBONDS: found 10575 intra-atom interactions NBONDS: found 10622 intra-atom interactions NBONDS: found 10630 intra-atom interactions NBONDS: found 10603 intra-atom interactions NBONDS: found 10624 intra-atom interactions NBONDS: found 10647 intra-atom interactions NBONDS: found 10704 intra-atom interactions NBONDS: found 10760 intra-atom interactions NBONDS: found 10734 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14635.308 E(kin)=6444.366 temperature=3193.454 | | Etotal =8190.942 grad(E)=86.926 E(BOND)=1858.416 E(ANGL)=2656.778 | | E(DIHE)=0.000 E(IMPR)=1103.446 E(VDW )=340.117 E(CDIH)=276.557 | | E(NOE )=1811.094 E(PLAN)=144.534 | ------------------------------------------------------------------------------- NBONDS: found 10728 intra-atom interactions NBONDS: found 10740 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10710 intra-atom interactions NBONDS: found 10703 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10702 intra-atom interactions NBONDS: found 10719 intra-atom interactions NBONDS: found 10746 intra-atom interactions NBONDS: found 10761 intra-atom interactions NBONDS: found 10796 intra-atom interactions NBONDS: found 10790 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14271.308 E(kin)=6175.318 temperature=3060.130 | | Etotal =8095.989 grad(E)=88.079 E(BOND)=1908.920 E(ANGL)=2593.811 | | E(DIHE)=0.000 E(IMPR)=1035.527 E(VDW )=333.318 E(CDIH)=264.497 | | E(NOE )=1849.139 E(PLAN)=110.776 | ------------------------------------------------------------------------------- NBONDS: found 10853 intra-atom interactions NBONDS: found 10883 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10976 intra-atom interactions NBONDS: found 10999 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9726 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19775.943 E(kin)=6152.216 temperature=3048.681 | | Etotal =13623.728 grad(E)=172.759 E(BOND)=3836.266 E(ANGL)=5343.732 | | E(DIHE)=0.000 E(IMPR)=2040.535 E(VDW )=49.375 E(CDIH)=358.343 | | E(NOE )=1938.777 E(PLAN)=56.699 | ------------------------------------------------------------------------------- NBONDS: found 9725 intra-atom interactions NBONDS: found 9739 intra-atom interactions NBONDS: found 9774 intra-atom interactions NBONDS: found 9749 intra-atom interactions NBONDS: found 9751 intra-atom interactions NBONDS: found 9742 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9713 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9643 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15594.361 E(kin)=6358.271 temperature=3150.790 | | Etotal =9236.090 grad(E)=126.495 E(BOND)=2197.023 E(ANGL)=3114.057 | | E(DIHE)=0.000 E(IMPR)=1055.152 E(VDW )=47.927 E(CDIH)=280.582 | | E(NOE )=2415.969 E(PLAN)=125.379 | ------------------------------------------------------------------------------- NBONDS: found 9652 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9646 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9546 intra-atom interactions NBONDS: found 9563 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15217.341 E(kin)=6172.830 temperature=3058.896 | | Etotal =9044.511 grad(E)=129.370 E(BOND)=2161.735 E(ANGL)=3040.550 | | E(DIHE)=0.000 E(IMPR)=1033.521 E(VDW )=47.297 E(CDIH)=341.806 | | E(NOE )=2259.840 E(PLAN)=159.762 | ------------------------------------------------------------------------------- NBONDS: found 9603 intra-atom interactions NBONDS: found 9625 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9518 intra-atom interactions NBONDS: found 9471 intra-atom interactions NBONDS: found 9412 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15005.120 E(kin)=5912.783 temperature=2930.032 | | Etotal =9092.336 grad(E)=129.978 E(BOND)=2236.000 E(ANGL)=2970.736 | | E(DIHE)=0.000 E(IMPR)=1177.880 E(VDW )=42.100 E(CDIH)=263.018 | | E(NOE )=2278.835 E(PLAN)=123.766 | ------------------------------------------------------------------------------- NBONDS: found 9437 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9459 intra-atom interactions NBONDS: found 9486 intra-atom interactions NBONDS: found 9529 intra-atom interactions NBONDS: found 9573 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9575 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15026.116 E(kin)=5931.887 temperature=2939.499 | | Etotal =9094.229 grad(E)=127.936 E(BOND)=2176.116 E(ANGL)=2961.408 | | E(DIHE)=0.000 E(IMPR)=1270.739 E(VDW )=45.407 E(CDIH)=256.742 | | E(NOE )=2274.257 E(PLAN)=109.559 | ------------------------------------------------------------------------------- NBONDS: found 9601 intra-atom interactions NBONDS: found 9647 intra-atom interactions NBONDS: found 9628 intra-atom interactions NBONDS: found 9599 intra-atom interactions NBONDS: found 9603 intra-atom interactions NBONDS: found 9554 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9500 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15048.040 E(kin)=6067.398 temperature=3006.651 | | Etotal =8980.642 grad(E)=122.899 E(BOND)=2054.504 E(ANGL)=2857.222 | | E(DIHE)=0.000 E(IMPR)=1224.354 E(VDW )=47.552 E(CDIH)=241.065 | | E(NOE )=2419.833 E(PLAN)=136.113 | ------------------------------------------------------------------------------- NBONDS: found 9511 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9488 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9517 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9486 intra-atom interactions NBONDS: found 9469 intra-atom interactions NBONDS: found 9451 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14965.647 E(kin)=5820.841 temperature=2884.471 | | Etotal =9144.805 grad(E)=130.475 E(BOND)=1984.792 E(ANGL)=3200.273 | | E(DIHE)=0.000 E(IMPR)=1135.160 E(VDW )=45.875 E(CDIH)=246.677 | | E(NOE )=2357.222 E(PLAN)=174.807 | ------------------------------------------------------------------------------- NBONDS: found 9419 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9380 intra-atom interactions NBONDS: found 9361 intra-atom interactions NBONDS: found 9380 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9338 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9373 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14802.042 E(kin)=5898.986 temperature=2923.195 | | Etotal =8903.057 grad(E)=131.446 E(BOND)=2058.694 E(ANGL)=2954.664 | | E(DIHE)=0.000 E(IMPR)=1237.589 E(VDW )=45.059 E(CDIH)=297.474 | | E(NOE )=2197.326 E(PLAN)=112.250 | ------------------------------------------------------------------------------- NBONDS: found 9364 intra-atom interactions NBONDS: found 9326 intra-atom interactions NBONDS: found 9363 intra-atom interactions NBONDS: found 9330 intra-atom interactions NBONDS: found 9298 intra-atom interactions NBONDS: found 9286 intra-atom interactions NBONDS: found 9268 intra-atom interactions NBONDS: found 9241 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=14717.909 E(kin)=5948.055 temperature=2947.511 | | Etotal =8769.854 grad(E)=129.159 E(BOND)=2110.525 E(ANGL)=2681.424 | | E(DIHE)=0.000 E(IMPR)=1109.901 E(VDW )=47.330 E(CDIH)=394.739 | | E(NOE )=2347.934 E(PLAN)=78.002 | ------------------------------------------------------------------------------- NBONDS: found 9286 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9318 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9331 intra-atom interactions NBONDS: found 9350 intra-atom interactions NBONDS: found 9369 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=14852.203 E(kin)=5986.555 temperature=2966.589 | | Etotal =8865.649 grad(E)=127.437 E(BOND)=1977.191 E(ANGL)=2836.273 | | E(DIHE)=0.000 E(IMPR)=1237.750 E(VDW )=46.149 E(CDIH)=322.133 | | E(NOE )=2348.594 E(PLAN)=97.558 | ------------------------------------------------------------------------------- NBONDS: found 9399 intra-atom interactions NBONDS: found 9407 intra-atom interactions NBONDS: found 9372 intra-atom interactions NBONDS: found 9317 intra-atom interactions NBONDS: found 9267 intra-atom interactions NBONDS: found 9208 intra-atom interactions NBONDS: found 9193 intra-atom interactions NBONDS: found 9159 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9163 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=15177.423 E(kin)=6742.213 temperature=3341.050 | | Etotal =8435.210 grad(E)=136.766 E(BOND)=2111.093 E(ANGL)=3085.023 | | E(DIHE)=0.000 E(IMPR)=768.671 E(VDW )=42.993 E(CDIH)=268.056 | | E(NOE )=2099.985 E(PLAN)=59.390 | ------------------------------------------------------------------------------- NBONDS: found 9168 intra-atom interactions NBONDS: found 9138 intra-atom interactions NBONDS: found 9094 intra-atom interactions NBONDS: found 9063 intra-atom interactions NBONDS: found 9054 intra-atom interactions NBONDS: found 9041 intra-atom interactions NBONDS: found 9008 intra-atom interactions NBONDS: found 9001 intra-atom interactions NBONDS: found 9020 intra-atom interactions NBONDS: found 9046 intra-atom interactions NBONDS: found 9063 intra-atom interactions NBONDS: found 9067 intra-atom interactions NBONDS: found 9052 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=15382.564 E(kin)=6304.516 temperature=3124.152 | | Etotal =9078.049 grad(E)=141.082 E(BOND)=2329.988 E(ANGL)=3547.511 | | E(DIHE)=0.000 E(IMPR)=722.790 E(VDW )=46.305 E(CDIH)=347.065 | | E(NOE )=2032.611 E(PLAN)=51.778 | ------------------------------------------------------------------------------- NBONDS: found 9047 intra-atom interactions NBONDS: found 9026 intra-atom interactions NBONDS: found 9024 intra-atom interactions NBONDS: found 9018 intra-atom interactions NBONDS: found 9016 intra-atom interactions NBONDS: found 9001 intra-atom interactions NBONDS: found 9038 intra-atom interactions NBONDS: found 9067 intra-atom interactions NBONDS: found 9080 intra-atom interactions NBONDS: found 9078 intra-atom interactions NBONDS: found 9066 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9077 intra-atom interactions NBONDS: found 9079 intra-atom interactions NBONDS: found 9075 intra-atom interactions NBONDS: found 9066 intra-atom interactions NBONDS: found 9075 intra-atom interactions NBONDS: found 9071 intra-atom interactions NBONDS: found 9079 intra-atom interactions NBONDS: found 9084 intra-atom interactions NBONDS: found 9133 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9171 intra-atom interactions NBONDS: found 9183 intra-atom interactions NBONDS: found 9164 intra-atom interactions NBONDS: found 9159 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=15991.503 E(kin)=6901.003 temperature=3419.737 | | Etotal =9090.501 grad(E)=134.020 E(BOND)=2436.545 E(ANGL)=2998.410 | | E(DIHE)=0.000 E(IMPR)=599.953 E(VDW )=47.100 E(CDIH)=364.257 | | E(NOE )=2614.423 E(PLAN)=29.814 | ------------------------------------------------------------------------------- NBONDS: found 9168 intra-atom interactions NBONDS: found 9173 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9234 intra-atom interactions NBONDS: found 9241 intra-atom interactions NBONDS: found 9302 intra-atom interactions NBONDS: found 9278 intra-atom interactions NBONDS: found 9294 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9289 intra-atom interactions NBONDS: found 9261 intra-atom interactions NBONDS: found 9248 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9280 intra-atom interactions NBONDS: found 9274 intra-atom interactions NBONDS: found 9265 intra-atom interactions NBONDS: found 9233 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=14580.507 E(kin)=6053.709 temperature=2999.867 | | Etotal =8526.798 grad(E)=134.588 E(BOND)=2226.163 E(ANGL)=3271.722 | | E(DIHE)=0.000 E(IMPR)=517.028 E(VDW )=49.140 E(CDIH)=340.753 | | E(NOE )=2058.804 E(PLAN)=63.188 | ------------------------------------------------------------------------------- NBONDS: found 9212 intra-atom interactions NBONDS: found 9239 intra-atom interactions NBONDS: found 9259 intra-atom interactions NBONDS: found 9218 intra-atom interactions NBONDS: found 9202 intra-atom interactions NBONDS: found 9205 intra-atom interactions NBONDS: found 9191 intra-atom interactions NBONDS: found 9198 intra-atom interactions NBONDS: found 9211 intra-atom interactions NBONDS: found 9213 intra-atom interactions NBONDS: found 9236 intra-atom interactions NBONDS: found 9285 intra-atom interactions NBONDS: found 9288 intra-atom interactions NBONDS: found 9296 intra-atom interactions NBONDS: found 9304 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=14143.710 E(kin)=5907.843 temperature=2927.584 | | Etotal =8235.867 grad(E)=138.181 E(BOND)=2250.503 E(ANGL)=3349.309 | | E(DIHE)=0.000 E(IMPR)=707.096 E(VDW )=48.527 E(CDIH)=320.884 | | E(NOE )=1512.192 E(PLAN)=47.356 | ------------------------------------------------------------------------------- NBONDS: found 9330 intra-atom interactions NBONDS: found 9336 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9349 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9384 intra-atom interactions NBONDS: found 9414 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9459 intra-atom interactions NBONDS: found 9461 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9454 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9569 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=14075.427 E(kin)=6322.121 temperature=3132.877 | | Etotal =7753.306 grad(E)=129.450 E(BOND)=2120.192 E(ANGL)=2922.975 | | E(DIHE)=0.000 E(IMPR)=736.549 E(VDW )=56.420 E(CDIH)=364.431 | | E(NOE )=1515.739 E(PLAN)=36.999 | ------------------------------------------------------------------------------- NBONDS: found 9581 intra-atom interactions NBONDS: found 9566 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9621 intra-atom interactions NBONDS: found 9645 intra-atom interactions NBONDS: found 9671 intra-atom interactions NBONDS: found 9635 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9576 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9508 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9526 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=14068.457 E(kin)=6264.631 temperature=3104.388 | | Etotal =7803.826 grad(E)=128.439 E(BOND)=2203.835 E(ANGL)=3135.251 | | E(DIHE)=0.000 E(IMPR)=639.370 E(VDW )=56.549 E(CDIH)=279.657 | | E(NOE )=1403.205 E(PLAN)=85.959 | ------------------------------------------------------------------------------- NBONDS: found 9539 intra-atom interactions NBONDS: found 9497 intra-atom interactions NBONDS: found 9496 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9497 intra-atom interactions NBONDS: found 9469 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9432 intra-atom interactions NBONDS: found 9426 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9464 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=14288.500 E(kin)=6455.101 temperature=3198.774 | | Etotal =7833.399 grad(E)=125.587 E(BOND)=1841.915 E(ANGL)=2692.221 | | E(DIHE)=0.000 E(IMPR)=938.267 E(VDW )=49.089 E(CDIH)=293.720 | | E(NOE )=1982.908 E(PLAN)=35.280 | ------------------------------------------------------------------------------- NBONDS: found 9455 intra-atom interactions NBONDS: found 9461 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9481 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9588 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9518 intra-atom interactions NBONDS: found 9519 intra-atom interactions NBONDS: found 9580 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13925.706 E(kin)=6185.878 temperature=3065.362 | | Etotal =7739.828 grad(E)=133.183 E(BOND)=1813.090 E(ANGL)=3068.518 | | E(DIHE)=0.000 E(IMPR)=711.872 E(VDW )=48.787 E(CDIH)=372.592 | | E(NOE )=1669.883 E(PLAN)=55.085 | ------------------------------------------------------------------------------- NBONDS: found 9533 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9564 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9554 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9560 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9564 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9611 intra-atom interactions NBONDS: found 9626 intra-atom interactions NBONDS: found 9653 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=14163.865 E(kin)=5962.943 temperature=2954.889 | | Etotal =8200.922 grad(E)=136.701 E(BOND)=2063.321 E(ANGL)=3420.242 | | E(DIHE)=0.000 E(IMPR)=640.957 E(VDW )=52.232 E(CDIH)=372.957 | | E(NOE )=1591.076 E(PLAN)=60.137 | ------------------------------------------------------------------------------- NBONDS: found 9637 intra-atom interactions NBONDS: found 9649 intra-atom interactions NBONDS: found 9623 intra-atom interactions NBONDS: found 9611 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9626 intra-atom interactions NBONDS: found 9613 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9582 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9561 intra-atom interactions NBONDS: found 9621 intra-atom interactions NBONDS: found 9658 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13940.960 E(kin)=6104.555 temperature=3025.063 | | Etotal =7836.405 grad(E)=134.204 E(BOND)=1927.166 E(ANGL)=3161.928 | | E(DIHE)=0.000 E(IMPR)=762.361 E(VDW )=51.763 E(CDIH)=277.847 | | E(NOE )=1593.612 E(PLAN)=61.726 | ------------------------------------------------------------------------------- NBONDS: found 9659 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9690 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9772 intra-atom interactions NBONDS: found 9776 intra-atom interactions NBONDS: found 9796 intra-atom interactions NBONDS: found 9812 intra-atom interactions NBONDS: found 9829 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9847 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=14050.704 E(kin)=6148.248 temperature=3046.715 | | Etotal =7902.456 grad(E)=127.922 E(BOND)=2146.453 E(ANGL)=2760.362 | | E(DIHE)=0.000 E(IMPR)=903.477 E(VDW )=52.704 E(CDIH)=366.983 | | E(NOE )=1593.527 E(PLAN)=78.950 | ------------------------------------------------------------------------------- NBONDS: found 9820 intra-atom interactions NBONDS: found 9837 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9902 intra-atom interactions NBONDS: found 9866 intra-atom interactions NBONDS: found 9885 intra-atom interactions NBONDS: found 9873 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9899 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9896 intra-atom interactions NBONDS: found 9865 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13903.250 E(kin)=6128.593 temperature=3036.975 | | Etotal =7774.658 grad(E)=123.534 E(BOND)=1884.800 E(ANGL)=3189.193 | | E(DIHE)=0.000 E(IMPR)=981.702 E(VDW )=48.390 E(CDIH)=298.275 | | E(NOE )=1304.796 E(PLAN)=67.502 | ------------------------------------------------------------------------------- NBONDS: found 9839 intra-atom interactions NBONDS: found 9792 intra-atom interactions NBONDS: found 9727 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9786 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9857 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9842 intra-atom interactions NBONDS: found 9830 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13932.598 E(kin)=5826.692 temperature=2887.370 | | Etotal =8105.907 grad(E)=133.569 E(BOND)=2526.744 E(ANGL)=2717.015 | | E(DIHE)=0.000 E(IMPR)=672.671 E(VDW )=47.767 E(CDIH)=364.762 | | E(NOE )=1714.122 E(PLAN)=62.825 | ------------------------------------------------------------------------------- NBONDS: found 9826 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9910 intra-atom interactions NBONDS: found 9884 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9857 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9858 intra-atom interactions NBONDS: found 9920 intra-atom interactions NBONDS: found 9921 intra-atom interactions NBONDS: found 9949 intra-atom interactions NBONDS: found 9942 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=14039.541 E(kin)=5851.201 temperature=2899.516 | | Etotal =8188.339 grad(E)=133.237 E(BOND)=2051.448 E(ANGL)=3229.685 | | E(DIHE)=0.000 E(IMPR)=817.288 E(VDW )=49.348 E(CDIH)=219.734 | | E(NOE )=1773.027 E(PLAN)=47.809 | ------------------------------------------------------------------------------- NBONDS: found 9924 intra-atom interactions NBONDS: found 9944 intra-atom interactions NBONDS: found 9957 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10077 intra-atom interactions NBONDS: found 10106 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10072 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13931.240 E(kin)=5882.718 temperature=2915.134 | | Etotal =8048.522 grad(E)=133.943 E(BOND)=2232.674 E(ANGL)=3060.917 | | E(DIHE)=0.000 E(IMPR)=709.220 E(VDW )=50.964 E(CDIH)=285.515 | | E(NOE )=1684.595 E(PLAN)=24.638 | ------------------------------------------------------------------------------- NBONDS: found 10097 intra-atom interactions NBONDS: found 10074 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10132 intra-atom interactions NBONDS: found 10166 intra-atom interactions NBONDS: found 10143 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10131 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10097 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13975.789 E(kin)=6055.925 temperature=3000.965 | | Etotal =7919.864 grad(E)=130.484 E(BOND)=1911.320 E(ANGL)=3073.711 | | E(DIHE)=0.000 E(IMPR)=816.602 E(VDW )=53.478 E(CDIH)=252.147 | | E(NOE )=1718.694 E(PLAN)=93.912 | ------------------------------------------------------------------------------- NBONDS: found 10120 intra-atom interactions NBONDS: found 10166 intra-atom interactions NBONDS: found 10173 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10202 intra-atom interactions NBONDS: found 10213 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10295 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10230 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=13889.218 E(kin)=6361.001 temperature=3152.143 | | Etotal =7528.218 grad(E)=121.546 E(BOND)=1910.293 E(ANGL)=2896.793 | | E(DIHE)=0.000 E(IMPR)=620.339 E(VDW )=62.161 E(CDIH)=239.284 | | E(NOE )=1730.190 E(PLAN)=69.159 | ------------------------------------------------------------------------------- NBONDS: found 10230 intra-atom interactions NBONDS: found 10249 intra-atom interactions NBONDS: found 10266 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10340 intra-atom interactions NBONDS: found 10328 intra-atom interactions NBONDS: found 10345 intra-atom interactions NBONDS: found 10373 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10370 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=13857.504 E(kin)=5838.919 temperature=2893.429 | | Etotal =8018.585 grad(E)=132.935 E(BOND)=2123.503 E(ANGL)=3231.523 | | E(DIHE)=0.000 E(IMPR)=857.331 E(VDW )=65.435 E(CDIH)=256.450 | | E(NOE )=1435.353 E(PLAN)=48.990 | ------------------------------------------------------------------------------- NBONDS: found 10401 intra-atom interactions NBONDS: found 10426 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10493 intra-atom interactions NBONDS: found 10491 intra-atom interactions NBONDS: found 10499 intra-atom interactions NBONDS: found 10520 intra-atom interactions NBONDS: found 10544 intra-atom interactions NBONDS: found 10559 intra-atom interactions NBONDS: found 10559 intra-atom interactions NBONDS: found 10607 intra-atom interactions NBONDS: found 10668 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=13915.996 E(kin)=6027.796 temperature=2987.026 | | Etotal =7888.200 grad(E)=123.771 E(BOND)=1836.739 E(ANGL)=3188.988 | | E(DIHE)=0.000 E(IMPR)=697.060 E(VDW )=68.967 E(CDIH)=234.764 | | E(NOE )=1793.818 E(PLAN)=67.864 | ------------------------------------------------------------------------------- NBONDS: found 10688 intra-atom interactions NBONDS: found 10725 intra-atom interactions NBONDS: found 10675 intra-atom interactions NBONDS: found 10650 intra-atom interactions NBONDS: found 10633 intra-atom interactions NBONDS: found 10625 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10726 intra-atom interactions NBONDS: found 10710 intra-atom interactions NBONDS: found 10748 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=13930.268 E(kin)=5973.513 temperature=2960.126 | | Etotal =7956.756 grad(E)=130.022 E(BOND)=1733.017 E(ANGL)=3097.944 | | E(DIHE)=0.000 E(IMPR)=981.407 E(VDW )=69.072 E(CDIH)=258.614 | | E(NOE )=1758.534 E(PLAN)=58.167 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10750 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22648.820 E(kin)=5973.513 temperature=2960.126 | | Etotal =16675.307 grad(E)=320.131 E(BOND)=4332.543 E(ANGL)=7744.860 | | E(DIHE)=0.000 E(IMPR)=2453.517 E(VDW )=69.072 E(CDIH)=258.614 | | E(NOE )=1758.534 E(PLAN)=58.167 | ------------------------------------------------------------------------------- NBONDS: found 10748 intra-atom interactions NBONDS: found 10727 intra-atom interactions NBONDS: found 10707 intra-atom interactions NBONDS: found 10700 intra-atom interactions NBONDS: found 10772 intra-atom interactions NBONDS: found 10762 intra-atom interactions NBONDS: found 10785 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10733 intra-atom interactions NBONDS: found 10766 intra-atom interactions NBONDS: found 10782 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16350.243 E(kin)=6418.957 temperature=3180.863 | | Etotal =9931.285 grad(E)=222.694 E(BOND)=2619.528 E(ANGL)=4278.083 | | E(DIHE)=0.000 E(IMPR)=812.072 E(VDW )=73.556 E(CDIH)=261.573 | | E(NOE )=1817.783 E(PLAN)=68.690 | ------------------------------------------------------------------------------- NBONDS: found 10808 intra-atom interactions NBONDS: found 10857 intra-atom interactions NBONDS: found 10871 intra-atom interactions NBONDS: found 10845 intra-atom interactions NBONDS: found 10841 intra-atom interactions NBONDS: found 10807 intra-atom interactions NBONDS: found 10831 intra-atom interactions NBONDS: found 10817 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10851 intra-atom interactions NBONDS: found 10826 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15317.481 E(kin)=6356.148 temperature=3149.738 | | Etotal =8961.333 grad(E)=205.505 E(BOND)=1992.570 E(ANGL)=3464.191 | | E(DIHE)=0.000 E(IMPR)=790.970 E(VDW )=71.224 E(CDIH)=314.805 | | E(NOE )=2243.080 E(PLAN)=84.494 | ------------------------------------------------------------------------------- NBONDS: found 10793 intra-atom interactions NBONDS: found 10800 intra-atom interactions NBONDS: found 10825 intra-atom interactions NBONDS: found 10858 intra-atom interactions NBONDS: found 10871 intra-atom interactions NBONDS: found 10869 intra-atom interactions NBONDS: found 10896 intra-atom interactions NBONDS: found 10904 intra-atom interactions NBONDS: found 10919 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15376.421 E(kin)=5772.711 temperature=2860.621 | | Etotal =9603.710 grad(E)=228.293 E(BOND)=2237.800 E(ANGL)=3791.765 | | E(DIHE)=0.000 E(IMPR)=997.213 E(VDW )=73.167 E(CDIH)=313.600 | | E(NOE )=2134.822 E(PLAN)=55.342 | ------------------------------------------------------------------------------- NBONDS: found 10967 intra-atom interactions NBONDS: found 10923 intra-atom interactions NBONDS: found 10958 intra-atom interactions NBONDS: found 10945 intra-atom interactions NBONDS: found 10939 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10925 intra-atom interactions NBONDS: found 10921 intra-atom interactions NBONDS: found 10970 intra-atom interactions NBONDS: found 10922 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15245.953 E(kin)=6236.759 temperature=3090.576 | | Etotal =9009.194 grad(E)=205.151 E(BOND)=2410.075 E(ANGL)=3498.802 | | E(DIHE)=0.000 E(IMPR)=802.752 E(VDW )=69.990 E(CDIH)=223.246 | | E(NOE )=1949.170 E(PLAN)=55.158 | ------------------------------------------------------------------------------- NBONDS: found 10892 intra-atom interactions NBONDS: found 10930 intra-atom interactions NBONDS: found 10908 intra-atom interactions NBONDS: found 10885 intra-atom interactions NBONDS: found 10907 intra-atom interactions NBONDS: found 10925 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10946 intra-atom interactions NBONDS: found 10939 intra-atom interactions NBONDS: found 11010 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15282.503 E(kin)=5764.696 temperature=2856.649 | | Etotal =9517.806 grad(E)=235.525 E(BOND)=2206.207 E(ANGL)=3723.149 | | E(DIHE)=0.000 E(IMPR)=1094.264 E(VDW )=70.751 E(CDIH)=321.130 | | E(NOE )=2025.278 E(PLAN)=77.027 | ------------------------------------------------------------------------------- NBONDS: found 11088 intra-atom interactions NBONDS: found 11174 intra-atom interactions NBONDS: found 11178 intra-atom interactions NBONDS: found 11204 intra-atom interactions NBONDS: found 11212 intra-atom interactions NBONDS: found 11249 intra-atom interactions NBONDS: found 11256 intra-atom interactions NBONDS: found 11290 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15329.099 E(kin)=6075.354 temperature=3010.593 | | Etotal =9253.745 grad(E)=215.968 E(BOND)=2341.169 E(ANGL)=3691.802 | | E(DIHE)=0.000 E(IMPR)=860.346 E(VDW )=72.911 E(CDIH)=272.471 | | E(NOE )=1964.900 E(PLAN)=50.147 | ------------------------------------------------------------------------------- NBONDS: found 11309 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11384 intra-atom interactions NBONDS: found 11420 intra-atom interactions NBONDS: found 11457 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11424 intra-atom interactions NBONDS: found 11394 intra-atom interactions NBONDS: found 11390 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15292.385 E(kin)=6168.588 temperature=3056.794 | | Etotal =9123.797 grad(E)=205.231 E(BOND)=2150.160 E(ANGL)=3722.551 | | E(DIHE)=0.000 E(IMPR)=959.109 E(VDW )=82.455 E(CDIH)=280.604 | | E(NOE )=1865.557 E(PLAN)=63.361 | ------------------------------------------------------------------------------- NBONDS: found 11414 intra-atom interactions NBONDS: found 11440 intra-atom interactions NBONDS: found 11452 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11413 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:17-Aug-96 19:09:35 created by user: X-PLOR>ATOM 1 P GUA 1 12.880 3.648 8.888 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 14.214 4.118 6.848 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.107 5.515 7.676 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 13.095 4.562 5.335 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.245 4.980 8.251 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 11.521 5.627 8.673 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.113 1.694 7.771 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 10.998 3.911 7.842 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 9.558 2.926 8.801 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 12.003 4.379 5.002 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 12.440 1.892 5.746 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 12.251 2.309 5.172 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.838 4.497 5.356 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.231 3.282 4.720 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 10.907 4.101 4.763 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 11.945 4.181 3.466 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 10.749 5.021 3.366 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 10.976 4.687 2.483 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 12.402 1.653 3.228 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.769 1.954 3.584 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.905 1.654 2.932 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.785 2.355 1.837 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 9.472 3.601 1.810 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.343 2.823 2.090 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.532 3.932 1.184 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 10.520 5.633 3.060 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.248 4.638 2.243 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 11.961 3.921 5.391 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 12.449 4.804 4.244 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.448 4.306 5.098 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 10.852 2.810 3.685 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 11.118 2.181 5.303 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.349 3.637 5.868 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.844 4.127 6.623 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.857 2.422 5.971 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 9.312 3.225 6.911 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.261 0.799 7.662 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 9.887 1.869 8.600 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.743 3.123 8.453 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.336 -0.473 7.095 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.829 1.609 6.453 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.055 2.545 5.509 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.684 2.124 6.653 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.372 0.540 6.099 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.519 1.039 6.228 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.961 -0.313 5.539 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.265 1.645 5.155 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 8.716 1.312 4.456 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.515 0.407 4.762 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.658 2.882 3.809 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.051 0.801 4.031 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.440 0.417 2.228 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.412 0.422 1.556 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.702 -1.119 2.895 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.733 0.055 1.680 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.045 2.946 1.613 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 7.926 0.687 1.256 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.067 1.534 2.490 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 7.842 3.006 2.115 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.603 1.582 3.657 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.221 1.566 3.938 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.045 3.315 4.508 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.156 2.714 4.439 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.893 -0.649 5.023 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.234 -1.162 4.356 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.357 1.187 5.516 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.828 1.176 5.617 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.282 0.647 6.718 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 6.986 1.613 5.596 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.800 0.662 5.795 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.795 -1.829 6.985 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.330 -0.125 7.752 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.982 -1.776 7.536 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.100 -2.894 5.730 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 7.705 -3.361 5.925 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.202 -1.811 5.200 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.672 -2.323 5.739 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.570 -2.798 5.258 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 6.892 -2.097 5.226 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.168 -3.082 3.717 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.013 -2.843 3.584 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 6.995 -1.585 3.500 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.215 -1.698 2.699 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.330 -1.199 4.229 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 6.854 -0.072 4.096 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.663 -2.275 2.411 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.023 -1.809 2.203 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.802 0.348 2.052 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.366 2.367 2.418 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.278 2.396 1.636 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.670 2.070 1.211 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.592 1.027 0.920 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 6.889 1.336 3.809 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.112 1.924 2.875 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.799 -3.177 3.314 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.903 -2.923 3.116 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.814 -2.924 4.039 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.038 -4.292 3.907 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.973 -3.941 4.095 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 5.783 -1.817 4.545 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.967 -3.957 4.541 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.448 -4.710 5.797 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.468 -5.048 6.184 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.845 -5.943 5.338 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.690 -5.115 4.428 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.942 -4.941 3.903 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.846 -3.765 3.652 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.996 -5.922 3.120 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.371 -5.857 1.267 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.676 -5.291 2.991 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.124 -3.995 2.876 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.413 -3.330 2.124 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.036 -2.496 2.893 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.516 -2.034 1.765 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.306 -2.352 2.320 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.795 -3.015 0.824 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.144 -3.069 -0.095 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.814 -3.408 -0.768 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.863 -0.397 0.352 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.001 0.666 1.790 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.525 1.159 0.952 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.351 1.069 0.629 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.024 1.214 0.383 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.067 0.418 1.785 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.832 -1.959 1.208 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.470 -2.380 2.768 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.311 -2.114 2.327 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.041 -4.351 2.664 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.863 -3.543 1.959 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.065 -4.159 3.392 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.859 -4.247 2.285 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.860 -4.391 3.290 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.430 -3.948 3.141 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.205 -5.667 3.130 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 3.964 -6.646 3.667 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.350 -8.166 2.859 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 3.824 -7.239 3.037 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.942 -5.960 2.557 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.970 -6.750 0.923 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.933 -5.895 2.299 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.378 -5.582 0.476 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 1.995 -4.774 2.153 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.286 -6.552 1.001 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.761 -5.324 0.847 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.621 -4.803 1.024 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.584 -4.804 -0.005 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.729 -3.988 0.673 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 1.683 -2.617 1.841 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.209 -3.438 0.080 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.689 -2.217 -0.559 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.727 -2.612 -2.751 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.892 -3.228 -1.894 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.789 -1.724 -1.728 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.644 -0.507 -0.587 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.315 -0.647 -1.041 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.370 -0.217 0.726 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.153 0.789 0.747 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 1.251 -1.313 2.491 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.529 -2.808 1.710 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.132 -3.095 2.292 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.860 -2.707 2.805 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.670 -4.783 0.428 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.692 -2.818 1.028 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.127 -5.804 -0.486 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.238 -6.132 -0.618 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.074 -6.396 1.187 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.813 -5.315 1.402 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.159 -6.386 1.054 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 0.856 -7.511 -0.200 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.061 -8.248 0.755 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 2.019 -7.613 -0.063 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.337 -6.257 1.262 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 -0.189 -6.382 0.956 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.610 -5.177 1.415 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.284 -6.642 -1.518 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.690 -5.400 -2.030 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.491 -5.641 -0.637 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.571 -4.928 -1.509 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.795 -4.555 -1.319 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.217 -3.350 -1.029 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.376 -4.190 -1.403 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.083 -3.476 -2.247 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.411 -2.114 -2.579 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.171 -1.836 -1.920 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.907 -1.434 -3.281 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.110 -1.462 -2.130 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.269 -0.569 -2.419 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.367 -0.698 -0.400 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 -0.078 -0.014 -0.372 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.107 -0.363 -0.719 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.191 -0.023 -1.866 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 0.173 -2.243 -3.008 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 0.085 -3.195 0.418 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.052 -3.943 0.397 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 -0.153 -2.888 1.462 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.268 -5.209 -1.919 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.351 -3.475 -1.150 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.455 -3.938 0.589 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -1.207 -5.639 -1.510 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.977 -5.019 -0.839 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -1.232 -4.713 0.061 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.753 -5.535 -0.080 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.676 -6.670 -1.071 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.285 -7.640 -1.474 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.936 -6.961 -3.485 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.197 -5.855 -2.558 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.708 -5.942 -2.724 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.881 -5.647 -2.260 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.472 -5.342 -3.810 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.030 -5.303 -3.787 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.579 -4.746 -3.472 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.056 -3.530 -3.719 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -2.409 -3.153 -3.370 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -3.148 -2.641 -2.828 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.320 -2.950 -3.789 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.774 -1.681 -3.542 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.624 -1.007 -2.710 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.636 -0.133 -2.712 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.069 0.280 -4.325 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.649 -0.721 -3.675 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.723 0.972 -3.929 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.526 0.564 -0.283 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.704 1.481 -1.550 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.144 1.089 0.599 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.351 -0.198 -3.560 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.776 -1.726 -4.472 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.716 -2.479 -1.554 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.827 -3.539 -1.398 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.088 -3.543 -0.550 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.775 -3.664 -2.214 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -4.723 -2.816 -2.880 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.999 -4.507 -3.089 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.236 -4.049 -3.026 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.952 -4.356 -3.617 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.622 -4.384 -0.707 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.158 -4.341 -1.391 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.384 -6.300 -2.673 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.871 -5.824 -4.907 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.560 -6.221 -4.353 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -6.395 -5.369 -2.129 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -7.386 -7.224 -2.882 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -7.579 -5.173 -3.855 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -6.454 -7.092 -1.993 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.653 -5.774 -2.491 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.163 -6.352 0.489 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.068 -5.759 -1.171 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.942 -4.932 -1.895 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.362 -4.986 -1.688 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.738 -4.996 1.023 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.600 -5.489 -2.974 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -5.117 -4.481 -1.169 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.156 -6.011 -3.062 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -5.452 -6.825 0.124 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -6.195 -6.492 -2.869 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.165 -5.596 1.128 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -4.978 -7.559 -1.166 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -5.077 -6.315 -3.789 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.082 -8.252 -0.574 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.629 -6.232 -0.596 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.317 -4.747 0.209 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.380 -5.795 0.982 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.095 -4.335 1.036 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -6.926 -5.729 -0.090 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.128 -6.305 1.299 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.505 -5.437 0.718 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.914 -6.247 -1.698 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.873 -6.200 -1.751 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -9.122 -6.838 -0.553 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.395 -6.866 -1.144 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.534 -6.688 -3.163 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.994 -6.096 1.794 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.392 -6.051 0.009 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.322 -6.420 1.010 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.718 -5.596 -0.737 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.135 -5.326 3.053 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.471 -5.292 -1.715 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.800 -3.966 0.678 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -9.492 -4.226 3.447 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.864 -3.427 2.764 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.165 -4.275 2.179 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.964 -4.647 0.253 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -9.129 -4.962 -0.859 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -10.167 -6.263 1.771 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.424 -4.848 4.163 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.164 -5.136 2.843 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.029 -6.416 2.059 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.029 -6.236 2.950 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.594 -6.014 2.263 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.975 -5.441 -0.060 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.383 -5.316 2.616 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.843 -3.619 2.058 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.958 -2.523 0.159 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.459 -4.293 2.535 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.947 -3.542 2.196 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.082 -5.086 3.258 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -9.831 -4.035 4.451 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.422 -5.152 2.280 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.421 -6.802 2.190 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -13.469 -5.472 2.151 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.254 -7.074 3.028 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.509 -4.377 1.513 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.047 -3.715 5.251 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.421 -4.362 3.791 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.946 -3.305 3.042 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -15.142 -3.233 2.510 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.049 -3.124 4.834 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.103 -3.468 1.110 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.393 -3.434 2.731 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.916 -3.371 1.850 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -13.847 -3.532 6.091 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.915 -4.210 -0.136 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -14.383 -1.220 2.193 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.998 -3.456 0.395 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.949 -3.352 4.693 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.579 -3.849 1.816 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.323 -4.600 -1.728 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -17.045 -4.532 1.599 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.129 -5.156 1.317 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.383 -4.328 -1.740 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.592 -2.972 -0.317 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.444 -4.453 0.649 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.185 -2.030 3.953 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.857 -1.757 0.589 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -12.593 -1.834 5.096 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.034 -3.125 3.008 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.741 -1.852 3.400 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.274 -1.904 -0.088 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.395 -1.736 3.177 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.439 -2.454 3.987 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.007 -2.934 6.083 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -14.471 -3.186 6.571 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.404 0.297 3.450 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.707 1.167 1.484 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.509 -0.720 4.265 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.946 1.515 1.855 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.275 0.578 3.096 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -15.234 1.540 4.705 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -13.369 -0.232 4.296 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.845 -0.522 2.051 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.825 0.921 1.871 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.187 -0.419 1.547 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.686 -0.386 0.160 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.930 0.583 0.738 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -15.187 1.350 -0.446 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.943 1.522 -0.769 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.475 1.467 -0.622 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.972 0.556 0.839 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -14.626 0.045 6.211 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.458 -1.558 -0.008 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.727 -0.072 -2.255 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.652 -0.329 -0.771 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.032 -0.546 3.561 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -14.161 -0.867 0.669 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.072 -0.232 1.670 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.887 1.733 3.739 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.131 1.218 1.966 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.087 2.498 -0.298 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.720 2.449 2.991 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.404 0.602 3.397 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.796 -0.179 2.553 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.179 1.217 2.157 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.577 3.053 2.707 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.410 3.114 4.104 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -12.813 3.113 5.944 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.364 2.838 3.645 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.307 4.981 3.495 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -10.795 4.248 4.888 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -10.879 4.137 4.970 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.851 4.797 3.751 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -10.546 5.630 2.231 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.679 5.276 2.341 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.315 4.734 1.879 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.467 4.173 1.869 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.475 4.626 2.084 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.888 4.073 1.857 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -10.800 2.880 2.822 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.259 4.345 0.327 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -11.901 4.564 5.646 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -14.237 5.272 0.302 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.409 5.481 0.590 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -11.785 3.581 5.966 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.267 5.353 -1.210 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.647 3.745 3.807 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.381 4.133 2.618 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.134 4.823 2.453 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.567 3.414 1.193 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -12.123 5.780 1.487 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -10.545 6.622 2.727 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -11.412 6.201 1.292 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.162 4.448 3.579 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.455 5.792 4.251 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.536 5.590 3.420 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.686 6.507 4.953 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.490 7.745 1.773 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.502 5.640 1.593 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.077 7.375 1.641 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.480 7.099 0.915 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.514 6.774 0.707 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -6.653 6.921 1.853 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.183 6.681 3.550 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -8.658 6.494 -0.398 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -8.369 5.934 -1.263 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.952 5.612 0.057 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.066 5.850 1.806 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.297 7.540 1.139 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -6.362 7.540 2.050 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.975 7.411 -0.626 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -7.002 6.212 -1.624 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.251 7.172 3.885 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -9.875 6.296 -3.481 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.971 8.330 3.616 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.283 7.753 -1.372 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -9.670 7.468 -1.997 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.781 7.502 1.399 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -7.814 5.896 4.376 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.479 5.994 2.242 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -7.846 4.718 3.352 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.552 6.590 1.841 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.590 5.726 0.919 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.098 5.918 2.794 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.072 7.109 2.945 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -7.281 6.590 1.270 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.764 6.216 1.408 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -5.835 6.598 2.691 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.408 7.809 -1.529 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.910 8.873 -1.008 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.450 7.916 1.353 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.642 7.628 -1.168 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -3.905 8.084 0.822 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.734 7.829 1.414 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.583 7.732 -0.499 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.738 6.639 -2.184 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -3.873 6.685 0.410 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.081 7.097 0.750 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.778 6.585 -2.153 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.269 6.331 -1.000 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.981 6.705 -1.335 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -6.517 6.662 -3.297 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.047 5.564 -4.016 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -3.491 6.460 -3.897 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -4.121 5.025 -4.621 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.804 6.775 -4.790 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.490 6.476 -4.157 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.842 5.972 -5.336 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.168 7.554 -2.904 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.492 7.509 -5.496 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.665 6.549 -3.618 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.437 7.779 -0.362 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.090 7.260 -0.043 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.365 5.459 1.216 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -3.564 7.458 -0.046 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.236 7.376 -0.552 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.200 7.236 -0.290 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -3.502 7.637 0.373 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.030 6.676 -0.273 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -2.905 6.181 0.853 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -2.526 7.315 -1.089 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -4.543 7.163 -4.188 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.165 8.355 -4.698 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -2.965 8.127 -3.789 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -3.399 6.188 -2.775 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.611 6.754 -2.194 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.707 6.359 -3.289 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.244 6.814 -0.993 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.845 4.910 -4.288 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.384 5.445 -3.224 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.677 4.837 -2.980 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.225 4.764 -3.402 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.267 3.946 -3.287 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.424 4.282 -1.756 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.623 3.931 -2.287 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.078 4.251 -1.206 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.494 3.214 -4.719 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -2.796 2.287 -1.790 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.714 2.340 -3.304 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.381 4.238 -1.652 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.620 3.365 -1.005 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.707 2.462 -0.652 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.045 2.034 -0.894 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.003 5.072 -0.192 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.179 4.608 0.132 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.267 4.269 -3.242 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.184 3.561 -4.068 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.754 4.563 -4.545 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.203 4.625 -4.849 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.152 5.782 -3.914 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.516 4.969 -1.015 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -2.728 4.777 -3.753 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.188 5.493 -5.601 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.389 6.640 -6.114 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.782 6.153 -6.104 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 0.116 5.072 -4.239 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.607 3.657 -6.043 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.521 4.065 -5.286 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.040 4.256 -5.775 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 0.387 4.052 -5.055 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -1.120 3.702 -4.922 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.680 1.956 -4.728 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.851 2.083 -5.317 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.129 0.693 -4.255 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.056 2.303 -4.788 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.851 3.178 -3.873 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.602 3.545 -2.676 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.945 1.096 -4.163 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.493 0.647 -3.982 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.236 2.111 -1.619 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 0.497 3.482 -0.834 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 -0.139 2.271 -0.124 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.120 2.075 0.240 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 -0.060 1.117 -0.340 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.502 3.807 -2.404 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.669 2.827 -1.146 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.339 1.646 -5.563 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.970 1.645 -4.673 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.350 1.629 -5.416 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.101 1.937 -5.398 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.736 2.997 -5.094 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 -0.176 2.838 -3.072 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.611 3.219 -5.608 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.236 3.635 -6.695 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.649 2.560 -7.730 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.134 2.973 -8.126 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 2.425 2.852 -6.375 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.362 1.190 -7.437 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.993 0.860 -6.509 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.397 2.068 -6.263 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 2.175 -0.266 -6.187 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.375 0.202 -6.344 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.527 -0.937 -5.367 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.505 -0.375 -4.903 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.700 -1.093 -4.152 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.643 0.187 -4.721 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.278 2.125 -3.046 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.730 1.193 -3.342 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.612 -0.172 -3.185 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.853 -1.362 -3.116 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.462 1.288 -1.222 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.093 2.644 -1.408 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.996 2.227 -1.118 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.626 1.954 -0.513 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.201 1.277 -0.282 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.788 2.785 -2.025 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 0.898 2.297 -2.245 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.736 -0.518 -5.323 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.440 -0.613 -4.331 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.940 -0.921 -4.731 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.838 -0.608 -6.042 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 1.718 -0.217 -6.342 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 3.150 1.973 -3.953 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.305 0.194 -5.922 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.196 0.515 -7.652 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 4.914 1.899 -7.783 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.518 0.540 -8.685 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.236 1.833 -5.516 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.155 -1.341 -6.865 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.711 -0.631 -5.606 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.142 -0.174 -6.463 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 5.270 -2.230 -5.673 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.383 -2.713 -5.564 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 5.209 -2.435 -5.119 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.351 -1.765 -5.035 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.514 -2.035 -3.478 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.092 0.087 -3.804 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.789 0.531 -3.242 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.882 -0.206 -4.007 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.583 -0.316 -3.150 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.763 0.019 -3.816 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.238 -1.294 -3.059 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.125 -0.413 -1.246 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.431 1.635 -2.387 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.493 0.891 -1.074 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.585 1.502 -2.535 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.331 1.983 -1.596 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.011 -0.342 -4.575 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.793 0.288 -2.836 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.420 -0.833 -4.619 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.720 -1.838 -4.678 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.886 -0.858 -5.734 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.301 0.723 -4.377 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 4.352 -1.300 -5.686 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.830 -0.183 -6.943 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.879 -1.820 -7.608 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.551 -0.118 -7.018 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.597 0.324 -5.681 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.929 -2.272 -6.097 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.547 -1.920 -4.227 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.540 -2.047 -5.383 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.280 -0.495 -4.382 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 8.100 -3.618 -4.140 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.002 -1.264 -3.883 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.136 -0.310 -2.870 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.095 -2.887 -2.977 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.373 -1.842 -2.631 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.360 -0.537 -3.251 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.735 -2.457 -0.731 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.809 -1.430 -0.228 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.971 -3.371 -0.070 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.493 -2.402 0.429 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 8.157 -1.548 0.546 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.039 0.701 -0.413 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.144 0.947 -0.194 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.747 -0.971 -0.821 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.937 3.210 0.230 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 8.370 -1.751 -2.647 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.110 -1.872 -3.831 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.615 0.061 -2.943 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.845 0.302 -2.972 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 9.142 -2.305 -4.110 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.555 -0.078 -2.286 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.715 -3.729 -3.258 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.677 -3.086 -2.435 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.658 -2.766 -4.041 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.880 -1.544 -2.522 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.373 -2.147 -3.666 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 10.143 -2.252 -5.451 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.557 -1.894 -5.958 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.417 -2.405 -5.627 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.771 -0.579 -4.355 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.879 -1.635 -4.102 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 10.081 -1.715 -3.736 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 9.622 -0.301 -4.508 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.690 -2.210 -2.874 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 11.155 -3.224 -2.083 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 11.032 -0.483 -1.554 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.522 -0.171 -1.425 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 10.255 -1.653 -1.155 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.176 0.171 -1.697 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.157 1.487 -2.333 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.805 -0.550 -2.593 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.159 -0.694 -0.392 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 10.466 -0.474 -0.545 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 10.102 2.244 -0.924 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.579 2.498 -1.469 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 9.181 2.266 -1.064 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.204 2.385 0.029 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.841 2.469 0.403 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.670 1.304 -2.196 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.201 0.598 -1.827 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.485 -0.748 -1.887 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.318 -2.236 -1.602 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 12.034 0.750 -2.861 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.795 -1.601 -0.854 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.464 -1.696 -2.080 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.231 0.359 -2.440 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 12.247 -2.101 -3.059 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.217 -3.237 -2.835 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.694 -2.457 -3.908 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.233 -1.174 -3.880 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.689 -0.410 -2.252 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.441 -3.184 -0.041 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.868 2.055 -1.634 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 11.857 -3.513 -2.067 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.828 0.942 -1.546 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.325 -1.648 -0.560 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.107 -0.731 -0.821 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 11.590 -0.840 1.575 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.648 -0.070 1.809 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.505 1.166 -0.241 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 10.693 3.176 -0.752 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.922 -0.829 -0.295 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 11.318 3.988 -0.172 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.128 2.165 0.403 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.958 2.804 -0.428 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 12.105 2.863 -1.672 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 9.588 3.646 -0.200 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.612 1.265 -0.286 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.716 2.456 0.269 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.713 3.234 -1.161 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 9.053 2.958 -0.912 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.783 0.898 0.242 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.423 0.153 0.578 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.530 1.106 -0.544 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.549 -2.527 1.662 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.911 -1.093 -0.903 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.873 0.195 -0.565 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.930 -1.368 -0.230 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.328 -1.653 -1.376 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 =9090.394 grad(E)=209.828 E(BOND)=2310.440 E(ANGL)=3533.963 | | E(DIHE)=0.000 E(IMPR)=872.633 E(VDW )=84.372 E(CDIH)=286.973 | | E(NOE )=1946.645 E(PLAN)=55.369 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 9090.39 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 18368 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =40420.837 grad(E)=411.572 E(BOND)=5306.687 E(ANGL)=10666.010 | | E(DIHE)=0.000 E(IMPR)=8259.723 E(VDW )=202.255 E(CDIH)=1529.184 | | E(NOE )=14067.942 E(PLAN)=389.035 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 40420.8 (real) X-PLOR>if ($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] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11413 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=26462.816 E(kin)=6170.989 temperature=3057.984 | | Etotal =20291.826 grad(E)=316.562 E(BOND)=2310.440 E(ANGL)=3533.963 | | E(DIHE)=0.000 E(IMPR)=872.633 E(VDW )=93.862 E(CDIH)=11478.915 | | E(NOE )=1946.645 E(PLAN)=55.369 | ------------------------------------------------------------------------------- NBONDS: found 11410 intra-atom interactions NBONDS: found 11420 intra-atom interactions NBONDS: found 11408 intra-atom interactions NBONDS: found 11415 intra-atom interactions NBONDS: found 11433 intra-atom interactions NBONDS: found 11444 intra-atom interactions NBONDS: found 11410 intra-atom interactions NBONDS: found 11422 intra-atom interactions NBONDS: found 11392 intra-atom interactions NBONDS: found 11404 intra-atom interactions NBONDS: found 11388 intra-atom interactions NBONDS: found 11357 intra-atom interactions NBONDS: found 11290 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11256 intra-atom interactions NBONDS: found 11207 intra-atom interactions NBONDS: found 11132 intra-atom interactions NBONDS: found 11083 intra-atom interactions NBONDS: found 11031 intra-atom interactions NBONDS: found 11050 intra-atom interactions NBONDS: found 11044 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=18290.156 E(kin)=6345.620 temperature=3144.521 | | Etotal =11944.536 grad(E)=219.619 E(BOND)=1957.702 E(ANGL)=5353.861 | | E(DIHE)=0.000 E(IMPR)=821.346 E(VDW )=79.818 E(CDIH)=1011.939 | | E(NOE )=2649.675 E(PLAN)=70.196 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06594 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11002 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18299.072 E(kin)=6345.620 temperature=3144.521 | | Etotal =11953.452 grad(E)=219.620 E(BOND)=1957.702 E(ANGL)=5353.861 | | E(DIHE)=0.000 E(IMPR)=821.346 E(VDW )=88.734 E(CDIH)=1011.939 | | E(NOE )=2649.675 E(PLAN)=70.196 | ------------------------------------------------------------------------------- NBONDS: found 10949 intra-atom interactions NBONDS: found 10901 intra-atom interactions NBONDS: found 10882 intra-atom interactions NBONDS: found 10838 intra-atom interactions NBONDS: found 10820 intra-atom interactions NBONDS: found 10798 intra-atom interactions NBONDS: found 10758 intra-atom interactions NBONDS: found 10695 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10501 intra-atom interactions NBONDS: found 10477 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10445 intra-atom interactions NBONDS: found 10428 intra-atom interactions NBONDS: found 10396 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10356 intra-atom interactions NBONDS: found 10353 intra-atom interactions NBONDS: found 10357 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10338 intra-atom interactions NBONDS: found 10340 intra-atom interactions NBONDS: found 10306 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=30626.396 E(kin)=13040.980 temperature=6462.353 | | Etotal =17585.417 grad(E)=321.631 E(BOND)=3681.681 E(ANGL)=6500.095 | | E(DIHE)=0.000 E(IMPR)=966.355 E(VDW )=70.149 E(CDIH)=2626.216 | | E(NOE )=3695.145 E(PLAN)=45.775 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 2.22840 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10312 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=30634.142 E(kin)=13040.980 temperature=6462.353 | | Etotal =17593.163 grad(E)=321.631 E(BOND)=3681.681 E(ANGL)=6500.095 | | E(DIHE)=0.000 E(IMPR)=966.355 E(VDW )=77.895 E(CDIH)=2626.216 | | E(NOE )=3695.145 E(PLAN)=45.775 | ------------------------------------------------------------------------------- NBONDS: found 10304 intra-atom interactions NBONDS: found 10325 intra-atom interactions NBONDS: found 10320 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10262 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10316 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10329 intra-atom interactions NBONDS: found 10325 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10337 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10370 intra-atom interactions NBONDS: found 10387 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10343 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10358 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10396 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10391 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10403 intra-atom interactions NBONDS: found 10401 intra-atom interactions NBONDS: found 10398 intra-atom interactions NBONDS: found 10399 intra-atom interactions NBONDS: found 10431 intra-atom interactions NBONDS: found 10446 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=20125.849 E(kin)=7322.583 temperature=3628.647 | | Etotal =12803.266 grad(E)=286.200 E(BOND)=3787.042 E(ANGL)=4157.862 | | E(DIHE)=0.000 E(IMPR)=1337.697 E(VDW )=84.709 E(CDIH)=1081.034 | | E(NOE )=2271.885 E(PLAN)=83.037 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.27321 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10452 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20135.271 E(kin)=7322.583 temperature=3628.647 | | Etotal =12812.687 grad(E)=286.200 E(BOND)=3787.042 E(ANGL)=4157.862 | | E(DIHE)=0.000 E(IMPR)=1337.697 E(VDW )=94.131 E(CDIH)=1081.034 | | E(NOE )=2271.885 E(PLAN)=83.037 | ------------------------------------------------------------------------------- NBONDS: found 10464 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10425 intra-atom interactions NBONDS: found 10428 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10411 intra-atom interactions NBONDS: found 10410 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10389 intra-atom interactions NBONDS: found 10376 intra-atom interactions NBONDS: found 10362 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10356 intra-atom interactions NBONDS: found 10359 intra-atom interactions NBONDS: found 10375 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10375 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10351 intra-atom interactions NBONDS: found 10333 intra-atom interactions NBONDS: found 10318 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10298 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10259 intra-atom interactions NBONDS: found 10262 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10266 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10239 intra-atom interactions NBONDS: found 10216 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=16141.228 E(kin)=8229.379 temperature=4078.003 | | Etotal =7911.849 grad(E)=239.822 E(BOND)=2646.797 E(ANGL)=2795.218 | | E(DIHE)=0.000 E(IMPR)=736.715 E(VDW )=79.732 E(CDIH)=249.910 | | E(NOE )=1326.905 E(PLAN)=76.572 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.45643 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10215 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16149.985 E(kin)=8229.379 temperature=4078.003 | | Etotal =7920.606 grad(E)=239.823 E(BOND)=2646.797 E(ANGL)=2795.218 | | E(DIHE)=0.000 E(IMPR)=736.715 E(VDW )=88.489 E(CDIH)=249.910 | | E(NOE )=1326.905 E(PLAN)=76.572 | ------------------------------------------------------------------------------- NBONDS: found 10183 intra-atom interactions NBONDS: found 10196 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10159 intra-atom interactions NBONDS: found 10150 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10173 intra-atom interactions NBONDS: found 10171 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10153 intra-atom interactions NBONDS: found 10151 intra-atom interactions NBONDS: found 10130 intra-atom interactions NBONDS: found 10125 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10086 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10060 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 10016 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 9989 intra-atom interactions NBONDS: found 10004 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 10026 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12006.193 E(kin)=5812.526 temperature=2880.351 | | Etotal =6193.667 grad(E)=207.449 E(BOND)=1800.108 E(ANGL)=2442.866 | | E(DIHE)=0.000 E(IMPR)=699.608 E(VDW )=84.110 E(CDIH)=137.394 | | E(NOE )=975.829 E(PLAN)=53.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04740 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10051 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12015.422 E(kin)=5812.526 temperature=2880.351 | | Etotal =6202.896 grad(E)=207.450 E(BOND)=1800.108 E(ANGL)=2442.866 | | E(DIHE)=0.000 E(IMPR)=699.608 E(VDW )=93.339 E(CDIH)=137.394 | | E(NOE )=975.829 E(PLAN)=53.751 | ------------------------------------------------------------------------------- NBONDS: found 10079 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10116 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10102 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10143 intra-atom interactions NBONDS: found 10134 intra-atom interactions NBONDS: found 10154 intra-atom interactions NBONDS: found 10164 intra-atom interactions NBONDS: found 10164 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10195 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10185 intra-atom interactions NBONDS: found 10174 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10154 intra-atom interactions NBONDS: found 10171 intra-atom interactions NBONDS: found 10171 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10174 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11769.617 E(kin)=5471.835 temperature=2711.524 | | Etotal =6297.782 grad(E)=201.144 E(BOND)=1788.848 E(ANGL)=2390.732 | | E(DIHE)=0.000 E(IMPR)=757.298 E(VDW )=94.925 E(CDIH)=201.593 | | E(NOE )=1006.034 E(PLAN)=58.352 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00427 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10161 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11780.031 E(kin)=5471.835 temperature=2711.524 | | Etotal =6308.196 grad(E)=201.145 E(BOND)=1788.848 E(ANGL)=2390.732 | | E(DIHE)=0.000 E(IMPR)=757.298 E(VDW )=105.339 E(CDIH)=201.593 | | E(NOE )=1006.034 E(PLAN)=58.352 | ------------------------------------------------------------------------------- NBONDS: found 10155 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10139 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10101 intra-atom interactions NBONDS: found 10105 intra-atom interactions NBONDS: found 10105 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10148 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10154 intra-atom interactions NBONDS: found 10162 intra-atom interactions NBONDS: found 10173 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10191 intra-atom interactions NBONDS: found 10215 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15490.092 E(kin)=7922.783 temperature=3926.072 | | Etotal =7567.309 grad(E)=250.449 E(BOND)=1722.378 E(ANGL)=3036.158 | | E(DIHE)=0.000 E(IMPR)=1747.153 E(VDW )=111.031 E(CDIH)=95.881 | | E(NOE )=823.808 E(PLAN)=30.900 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.48154 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10212 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15502.356 E(kin)=7922.783 temperature=3926.072 | | Etotal =7579.573 grad(E)=250.449 E(BOND)=1722.378 E(ANGL)=3036.158 | | E(DIHE)=0.000 E(IMPR)=1747.153 E(VDW )=123.296 E(CDIH)=95.881 | | E(NOE )=823.808 E(PLAN)=30.900 | ------------------------------------------------------------------------------- NBONDS: found 10236 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10252 intra-atom interactions NBONDS: found 10250 intra-atom interactions NBONDS: found 10244 intra-atom interactions NBONDS: found 10260 intra-atom interactions NBONDS: found 10249 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10242 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10268 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10268 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10277 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10334 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10334 intra-atom interactions NBONDS: found 10322 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12408.664 E(kin)=5692.044 temperature=2820.647 | | Etotal =6716.620 grad(E)=237.028 E(BOND)=2775.117 E(ANGL)=1769.802 | | E(DIHE)=0.000 E(IMPR)=1435.352 E(VDW )=132.502 E(CDIH)=71.908 | | E(NOE )=514.959 E(PLAN)=16.979 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08486 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10320 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12423.432 E(kin)=5692.044 temperature=2820.647 | | Etotal =6731.388 grad(E)=237.028 E(BOND)=2775.117 E(ANGL)=1769.802 | | E(DIHE)=0.000 E(IMPR)=1435.352 E(VDW )=147.270 E(CDIH)=71.908 | | E(NOE )=514.959 E(PLAN)=16.979 | ------------------------------------------------------------------------------- NBONDS: found 10325 intra-atom interactions NBONDS: found 10295 intra-atom interactions NBONDS: found 10306 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10313 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10301 intra-atom interactions NBONDS: found 10295 intra-atom interactions NBONDS: found 10308 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10329 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10250 intra-atom interactions NBONDS: found 10248 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10279 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10784.164 E(kin)=4765.176 temperature=2361.345 | | Etotal =6018.988 grad(E)=211.499 E(BOND)=1689.932 E(ANGL)=2688.574 | | E(DIHE)=0.000 E(IMPR)=892.865 E(VDW )=149.179 E(CDIH)=34.532 | | E(NOE )=530.393 E(PLAN)=33.513 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.926018 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10294 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10800.855 E(kin)=4765.176 temperature=2361.345 | | Etotal =6035.679 grad(E)=211.500 E(BOND)=1689.932 E(ANGL)=2688.574 | | E(DIHE)=0.000 E(IMPR)=892.865 E(VDW )=165.870 E(CDIH)=34.532 | | E(NOE )=530.393 E(PLAN)=33.513 | ------------------------------------------------------------------------------- NBONDS: found 10294 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10268 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10332 intra-atom interactions NBONDS: found 10321 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10298 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10344 intra-atom interactions NBONDS: found 10344 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10521.970 E(kin)=5236.060 temperature=2594.688 | | Etotal =5285.910 grad(E)=188.597 E(BOND)=1150.024 E(ANGL)=2820.784 | | E(DIHE)=0.000 E(IMPR)=564.314 E(VDW )=161.279 E(CDIH)=38.270 | | E(NOE )=521.247 E(PLAN)=29.992 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03788 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10354 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10539.989 E(kin)=5236.060 temperature=2594.688 | | Etotal =5303.929 grad(E)=188.598 E(BOND)=1150.024 E(ANGL)=2820.784 | | E(DIHE)=0.000 E(IMPR)=564.314 E(VDW )=179.298 E(CDIH)=38.270 | | E(NOE )=521.247 E(PLAN)=29.992 | ------------------------------------------------------------------------------- NBONDS: found 10329 intra-atom interactions NBONDS: found 10342 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10364 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10351 intra-atom interactions NBONDS: found 10372 intra-atom interactions NBONDS: found 10350 intra-atom interactions NBONDS: found 10377 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10439 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10400 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10408 intra-atom interactions NBONDS: found 10389 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10145.971 E(kin)=4854.748 temperature=2405.732 | | Etotal =5291.222 grad(E)=203.388 E(BOND)=1498.486 E(ANGL)=2128.676 | | E(DIHE)=0.000 E(IMPR)=975.845 E(VDW )=170.861 E(CDIH)=26.110 | | E(NOE )=449.794 E(PLAN)=41.451 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981931 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10385 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10165.003 E(kin)=4854.748 temperature=2405.732 | | Etotal =5310.254 grad(E)=203.388 E(BOND)=1498.486 E(ANGL)=2128.676 | | E(DIHE)=0.000 E(IMPR)=975.845 E(VDW )=189.893 E(CDIH)=26.110 | | E(NOE )=449.794 E(PLAN)=41.451 | ------------------------------------------------------------------------------- NBONDS: found 10401 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10384 intra-atom interactions NBONDS: found 10380 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10328 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10306 intra-atom interactions NBONDS: found 10331 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10362 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10340 intra-atom interactions NBONDS: found 10357 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9881.251 E(kin)=4680.493 temperature=2319.381 | | Etotal =5200.758 grad(E)=208.174 E(BOND)=1859.917 E(ANGL)=2114.116 | | E(DIHE)=0.000 E(IMPR)=515.297 E(VDW )=189.819 E(CDIH)=19.965 | | E(NOE )=478.956 E(PLAN)=22.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966409 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10366 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9902.348 E(kin)=4680.493 temperature=2319.381 | | Etotal =5221.855 grad(E)=208.175 E(BOND)=1859.917 E(ANGL)=2114.116 | | E(DIHE)=0.000 E(IMPR)=515.297 E(VDW )=210.916 E(CDIH)=19.965 | | E(NOE )=478.956 E(PLAN)=22.688 | ------------------------------------------------------------------------------- NBONDS: found 10374 intra-atom interactions NBONDS: found 10391 intra-atom interactions NBONDS: found 10420 intra-atom interactions NBONDS: found 10430 intra-atom interactions NBONDS: found 10430 intra-atom interactions NBONDS: found 10407 intra-atom interactions NBONDS: found 10422 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10391 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10368 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10314 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10331 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9751.229 E(kin)=4647.266 temperature=2302.915 | | Etotal =5103.963 grad(E)=199.245 E(BOND)=1588.430 E(ANGL)=2040.253 | | E(DIHE)=0.000 E(IMPR)=647.675 E(VDW )=209.039 E(CDIH)=32.614 | | E(NOE )=563.090 E(PLAN)=22.863 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979964 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10331 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9774.496 E(kin)=4647.266 temperature=2302.915 | | Etotal =5127.230 grad(E)=199.245 E(BOND)=1588.430 E(ANGL)=2040.253 | | E(DIHE)=0.000 E(IMPR)=647.675 E(VDW )=232.305 E(CDIH)=32.614 | | E(NOE )=563.090 E(PLAN)=22.863 | ------------------------------------------------------------------------------- NBONDS: found 10324 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10268 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10276 intra-atom interactions NBONDS: found 10260 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10276 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10271 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9473.585 E(kin)=4556.917 temperature=2258.144 | | Etotal =4916.668 grad(E)=196.639 E(BOND)=1374.867 E(ANGL)=2248.707 | | E(DIHE)=0.000 E(IMPR)=679.303 E(VDW )=209.119 E(CDIH)=42.732 | | E(NOE )=344.503 E(PLAN)=17.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981802 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10270 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9496.753 E(kin)=4556.917 temperature=2258.144 | | Etotal =4939.836 grad(E)=196.640 E(BOND)=1374.867 E(ANGL)=2248.707 | | E(DIHE)=0.000 E(IMPR)=679.303 E(VDW )=232.286 E(CDIH)=42.732 | | E(NOE )=344.503 E(PLAN)=17.438 | ------------------------------------------------------------------------------- NBONDS: found 10272 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10223 intra-atom interactions NBONDS: found 10215 intra-atom interactions NBONDS: found 10204 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10226 intra-atom interactions NBONDS: found 10199 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10223 intra-atom interactions NBONDS: found 10205 intra-atom interactions NBONDS: found 10144 intra-atom interactions NBONDS: found 10134 intra-atom interactions NBONDS: found 10105 intra-atom interactions NBONDS: found 10119 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9347.742 E(kin)=4544.398 temperature=2251.940 | | Etotal =4803.343 grad(E)=187.321 E(BOND)=1513.140 E(ANGL)=2118.679 | | E(DIHE)=0.000 E(IMPR)=457.070 E(VDW )=220.421 E(CDIH)=38.475 | | E(NOE )=431.468 E(PLAN)=24.089 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00086 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10112 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9372.100 E(kin)=4544.398 temperature=2251.940 | | Etotal =4827.702 grad(E)=187.322 E(BOND)=1513.140 E(ANGL)=2118.679 | | E(DIHE)=0.000 E(IMPR)=457.070 E(VDW )=244.780 E(CDIH)=38.475 | | E(NOE )=431.468 E(PLAN)=24.089 | ------------------------------------------------------------------------------- NBONDS: found 10111 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10093 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10069 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10011 intra-atom interactions NBONDS: found 9995 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 9961 intra-atom interactions NBONDS: found 9962 intra-atom interactions NBONDS: found 9943 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9100.120 E(kin)=4480.216 temperature=2220.135 | | Etotal =4619.904 grad(E)=172.222 E(BOND)=1303.310 E(ANGL)=1861.682 | | E(DIHE)=0.000 E(IMPR)=655.802 E(VDW )=229.944 E(CDIH)=91.836 | | E(NOE )=440.825 E(PLAN)=36.505 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00915 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9927 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9125.542 E(kin)=4480.216 temperature=2220.135 | | Etotal =4645.326 grad(E)=172.223 E(BOND)=1303.310 E(ANGL)=1861.682 | | E(DIHE)=0.000 E(IMPR)=655.802 E(VDW )=255.367 E(CDIH)=91.836 | | E(NOE )=440.825 E(PLAN)=36.505 | ------------------------------------------------------------------------------- NBONDS: found 9902 intra-atom interactions NBONDS: found 9911 intra-atom interactions NBONDS: found 9910 intra-atom interactions NBONDS: found 9902 intra-atom interactions NBONDS: found 9868 intra-atom interactions NBONDS: found 9868 intra-atom interactions NBONDS: found 9858 intra-atom interactions NBONDS: found 9876 intra-atom interactions NBONDS: found 9861 intra-atom interactions NBONDS: found 9845 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9779 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9716 intra-atom interactions NBONDS: found 9716 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8980.096 E(kin)=4685.095 temperature=2321.661 | | Etotal =4295.001 grad(E)=170.297 E(BOND)=1259.211 E(ANGL)=1824.506 | | E(DIHE)=0.000 E(IMPR)=522.758 E(VDW )=249.388 E(CDIH)=29.523 | | E(NOE )=376.379 E(PLAN)=33.237 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07984 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9718 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9007.801 E(kin)=4685.095 temperature=2321.661 | | Etotal =4322.705 grad(E)=170.298 E(BOND)=1259.211 E(ANGL)=1824.506 | | E(DIHE)=0.000 E(IMPR)=522.758 E(VDW )=277.092 E(CDIH)=29.523 | | E(NOE )=376.379 E(PLAN)=33.237 | ------------------------------------------------------------------------------- NBONDS: found 9712 intra-atom interactions NBONDS: found 9709 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9745 intra-atom interactions NBONDS: found 9715 intra-atom interactions NBONDS: found 9745 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9688 intra-atom interactions NBONDS: found 9646 intra-atom interactions NBONDS: found 9651 intra-atom interactions NBONDS: found 9623 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8819.463 E(kin)=4214.921 temperature=2088.670 | | Etotal =4604.542 grad(E)=175.968 E(BOND)=1371.892 E(ANGL)=1835.661 | | E(DIHE)=0.000 E(IMPR)=583.279 E(VDW )=251.578 E(CDIH)=57.847 | | E(NOE )=475.431 E(PLAN)=28.853 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994605 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9628 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8847.212 E(kin)=4214.921 temperature=2088.670 | | Etotal =4632.291 grad(E)=175.968 E(BOND)=1371.892 E(ANGL)=1835.661 | | E(DIHE)=0.000 E(IMPR)=583.279 E(VDW )=279.327 E(CDIH)=57.847 | | E(NOE )=475.431 E(PLAN)=28.853 | ------------------------------------------------------------------------------- NBONDS: found 9602 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9535 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9566 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9486 intra-atom interactions NBONDS: found 9482 intra-atom interactions NBONDS: found 9452 intra-atom interactions NBONDS: found 9420 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9329 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8577.130 E(kin)=3983.892 temperature=1974.186 | | Etotal =4593.238 grad(E)=184.408 E(BOND)=1628.976 E(ANGL)=1698.052 | | E(DIHE)=0.000 E(IMPR)=576.710 E(VDW )=257.280 E(CDIH)=20.244 | | E(NOE )=384.621 E(PLAN)=27.356 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963017 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9323 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8605.552 E(kin)=3983.892 temperature=1974.186 | | Etotal =4621.660 grad(E)=184.409 E(BOND)=1628.976 E(ANGL)=1698.052 | | E(DIHE)=0.000 E(IMPR)=576.710 E(VDW )=285.701 E(CDIH)=20.244 | | E(NOE )=384.621 E(PLAN)=27.356 | ------------------------------------------------------------------------------- NBONDS: found 9313 intra-atom interactions NBONDS: found 9286 intra-atom interactions NBONDS: found 9290 intra-atom interactions NBONDS: found 9297 intra-atom interactions NBONDS: found 9264 intra-atom interactions NBONDS: found 9279 intra-atom interactions NBONDS: found 9312 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9345 intra-atom interactions NBONDS: found 9397 intra-atom interactions NBONDS: found 9437 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8422.546 E(kin)=4244.966 temperature=2103.559 | | Etotal =4177.579 grad(E)=168.803 E(BOND)=1385.302 E(ANGL)=1579.925 | | E(DIHE)=0.000 E(IMPR)=460.711 E(VDW )=274.164 E(CDIH)=41.088 | | E(NOE )=408.187 E(PLAN)=28.202 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05178 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9436 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8452.705 E(kin)=4244.966 temperature=2103.559 | | Etotal =4207.739 grad(E)=168.806 E(BOND)=1385.302 E(ANGL)=1579.925 | | E(DIHE)=0.000 E(IMPR)=460.711 E(VDW )=304.324 E(CDIH)=41.088 | | E(NOE )=408.187 E(PLAN)=28.202 | ------------------------------------------------------------------------------- NBONDS: found 9437 intra-atom interactions NBONDS: found 9451 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9514 intra-atom interactions NBONDS: found 9517 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9469 intra-atom interactions NBONDS: found 9519 intra-atom interactions NBONDS: found 9513 intra-atom interactions NBONDS: found 9489 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8241.869 E(kin)=3807.561 temperature=1886.806 | | Etotal =4434.309 grad(E)=191.606 E(BOND)=1382.809 E(ANGL)=1757.614 | | E(DIHE)=0.000 E(IMPR)=493.046 E(VDW )=325.842 E(CDIH)=22.637 | | E(NOE )=426.583 E(PLAN)=25.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967593 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9507 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8277.940 E(kin)=3807.561 temperature=1886.806 | | Etotal =4470.379 grad(E)=191.609 E(BOND)=1382.809 E(ANGL)=1757.614 | | E(DIHE)=0.000 E(IMPR)=493.046 E(VDW )=361.913 E(CDIH)=22.637 | | E(NOE )=426.583 E(PLAN)=25.776 | ------------------------------------------------------------------------------- NBONDS: found 9483 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9445 intra-atom interactions NBONDS: found 9396 intra-atom interactions NBONDS: found 9409 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9347 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9316 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8036.062 E(kin)=3909.954 temperature=1937.546 | | Etotal =4126.108 grad(E)=173.918 E(BOND)=1131.238 E(ANGL)=1773.415 | | E(DIHE)=0.000 E(IMPR)=470.964 E(VDW )=355.549 E(CDIH)=27.410 | | E(NOE )=331.017 E(PLAN)=36.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01976 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9303 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8075.525 E(kin)=3909.954 temperature=1937.546 | | Etotal =4165.572 grad(E)=173.921 E(BOND)=1131.238 E(ANGL)=1773.415 | | E(DIHE)=0.000 E(IMPR)=470.964 E(VDW )=395.012 E(CDIH)=27.410 | | E(NOE )=331.017 E(PLAN)=36.516 | ------------------------------------------------------------------------------- NBONDS: found 9328 intra-atom interactions NBONDS: found 9292 intra-atom interactions NBONDS: found 9267 intra-atom interactions NBONDS: found 9287 intra-atom interactions NBONDS: found 9283 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9259 intra-atom interactions NBONDS: found 9279 intra-atom interactions NBONDS: found 9300 intra-atom interactions NBONDS: found 9317 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8003.956 E(kin)=3548.822 temperature=1758.591 | | Etotal =4455.134 grad(E)=177.197 E(BOND)=1431.980 E(ANGL)=1732.217 | | E(DIHE)=0.000 E(IMPR)=437.238 E(VDW )=379.102 E(CDIH)=37.688 | | E(NOE )=406.531 E(PLAN)=30.379 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.950589 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9330 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8045.892 E(kin)=3548.822 temperature=1758.591 | | Etotal =4497.070 grad(E)=177.201 E(BOND)=1431.980 E(ANGL)=1732.217 | | E(DIHE)=0.000 E(IMPR)=437.238 E(VDW )=421.038 E(CDIH)=37.688 | | E(NOE )=406.531 E(PLAN)=30.379 | ------------------------------------------------------------------------------- NBONDS: found 9334 intra-atom interactions NBONDS: found 9363 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9417 intra-atom interactions NBONDS: found 9438 intra-atom interactions NBONDS: found 9414 intra-atom interactions NBONDS: found 9442 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9421 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9441 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7725.742 E(kin)=3696.784 temperature=1831.912 | | Etotal =4028.957 grad(E)=161.873 E(BOND)=1118.141 E(ANGL)=1579.407 | | E(DIHE)=0.000 E(IMPR)=482.396 E(VDW )=449.364 E(CDIH)=31.574 | | E(NOE )=339.009 E(PLAN)=29.067 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01773 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9441 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7775.776 E(kin)=3696.784 temperature=1831.912 | | Etotal =4078.992 grad(E)=161.875 E(BOND)=1118.141 E(ANGL)=1579.407 | | E(DIHE)=0.000 E(IMPR)=482.396 E(VDW )=499.398 E(CDIH)=31.574 | | E(NOE )=339.009 E(PLAN)=29.067 | ------------------------------------------------------------------------------- NBONDS: found 9438 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9407 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9407 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9440 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7588.969 E(kin)=3580.372 temperature=1774.225 | | Etotal =4008.597 grad(E)=153.419 E(BOND)=1022.979 E(ANGL)=1763.711 | | E(DIHE)=0.000 E(IMPR)=359.458 E(VDW )=469.588 E(CDIH)=29.054 | | E(NOE )=330.896 E(PLAN)=32.911 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01384 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9457 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7640.997 E(kin)=3580.372 temperature=1774.225 | | Etotal =4060.625 grad(E)=153.421 E(BOND)=1022.979 E(ANGL)=1763.711 | | E(DIHE)=0.000 E(IMPR)=359.458 E(VDW )=521.616 E(CDIH)=29.054 | | E(NOE )=330.896 E(PLAN)=32.911 | ------------------------------------------------------------------------------- NBONDS: found 9427 intra-atom interactions NBONDS: found 9359 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9331 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9291 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9210 intra-atom interactions NBONDS: found 9220 intra-atom interactions NBONDS: found 9196 intra-atom interactions NBONDS: found 9158 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7426.272 E(kin)=3392.563 temperature=1681.157 | | Etotal =4033.710 grad(E)=155.092 E(BOND)=1099.097 E(ANGL)=1648.408 | | E(DIHE)=0.000 E(IMPR)=368.519 E(VDW )=454.260 E(CDIH)=63.012 | | E(NOE )=370.274 E(PLAN)=30.140 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988916 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9166 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7476.425 E(kin)=3392.563 temperature=1681.157 | | Etotal =4083.862 grad(E)=155.095 E(BOND)=1099.097 E(ANGL)=1648.408 | | E(DIHE)=0.000 E(IMPR)=368.519 E(VDW )=504.412 E(CDIH)=63.012 | | E(NOE )=370.274 E(PLAN)=30.140 | ------------------------------------------------------------------------------- NBONDS: found 9185 intra-atom interactions NBONDS: found 9167 intra-atom interactions NBONDS: found 9162 intra-atom interactions NBONDS: found 9140 intra-atom interactions NBONDS: found 9121 intra-atom interactions NBONDS: found 9115 intra-atom interactions NBONDS: found 9099 intra-atom interactions NBONDS: found 9102 intra-atom interactions NBONDS: found 9090 intra-atom interactions NBONDS: found 9130 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7271.286 E(kin)=3458.643 temperature=1713.903 | | Etotal =3812.642 grad(E)=152.364 E(BOND)=1047.898 E(ANGL)=1539.265 | | E(DIHE)=0.000 E(IMPR)=329.989 E(VDW )=473.502 E(CDIH)=42.056 | | E(NOE )=357.205 E(PLAN)=22.727 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03873 (real) X-PLOR> if ($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 $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9127 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7323.373 E(kin)=3458.643 temperature=1713.903 | | Etotal =3864.730 grad(E)=152.368 E(BOND)=1047.898 E(ANGL)=1539.265 | | E(DIHE)=0.000 E(IMPR)=329.989 E(VDW )=525.590 E(CDIH)=42.056 | | E(NOE )=357.205 E(PLAN)=22.727 | ------------------------------------------------------------------------------- NBONDS: found 9121 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9138 intra-atom interactions NBONDS: found 9149 intra-atom interactions NBONDS: found 9173 intra-atom interactions NBONDS: found 9170 intra-atom interactions NBONDS: found 9184 intra-atom interactions NBONDS: found 9224 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7075.580 E(kin)=3359.416 temperature=1664.732 | | Etotal =3716.164 grad(E)=142.848 E(BOND)=984.896 E(ANGL)=1529.463 | | E(DIHE)=0.000 E(IMPR)=276.471 E(VDW )=525.545 E(CDIH)=47.318 | | E(NOE )=331.451 E(PLAN)=21.020 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04046 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9210 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7133.438 E(kin)=3359.416 temperature=1664.732 | | Etotal =3774.022 grad(E)=142.846 E(BOND)=984.896 E(ANGL)=1529.463 | | E(DIHE)=0.000 E(IMPR)=276.471 E(VDW )=583.404 E(CDIH)=47.318 | | E(NOE )=331.451 E(PLAN)=21.020 | ------------------------------------------------------------------------------- NBONDS: found 9214 intra-atom interactions NBONDS: found 9210 intra-atom interactions NBONDS: found 9246 intra-atom interactions NBONDS: found 9232 intra-atom interactions NBONDS: found 9205 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9120 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6838.586 E(kin)=3233.981 temperature=1602.573 | | Etotal =3604.605 grad(E)=144.658 E(BOND)=952.180 E(ANGL)=1303.756 | | E(DIHE)=0.000 E(IMPR)=379.497 E(VDW )=557.288 E(CDIH)=32.661 | | E(NOE )=355.934 E(PLAN)=23.289 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03392 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9056 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6899.933 E(kin)=3233.981 temperature=1602.573 | | Etotal =3665.953 grad(E)=144.660 E(BOND)=952.180 E(ANGL)=1303.756 | | E(DIHE)=0.000 E(IMPR)=379.497 E(VDW )=618.635 E(CDIH)=32.661 | | E(NOE )=355.934 E(PLAN)=23.289 | ------------------------------------------------------------------------------- NBONDS: found 8943 intra-atom interactions NBONDS: found 8967 intra-atom interactions NBONDS: found 8975 intra-atom interactions NBONDS: found 8932 intra-atom interactions NBONDS: found 8922 intra-atom interactions NBONDS: found 8929 intra-atom interactions NBONDS: found 8941 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6804.835 E(kin)=3116.973 temperature=1544.591 | | Etotal =3687.862 grad(E)=146.547 E(BOND)=921.790 E(ANGL)=1438.286 | | E(DIHE)=0.000 E(IMPR)=318.710 E(VDW )=629.758 E(CDIH)=22.622 | | E(NOE )=323.379 E(PLAN)=33.318 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02973 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8925 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6874.504 E(kin)=3116.973 temperature=1544.591 | | Etotal =3757.531 grad(E)=146.558 E(BOND)=921.790 E(ANGL)=1438.286 | | E(DIHE)=0.000 E(IMPR)=318.710 E(VDW )=699.427 E(CDIH)=22.622 | | E(NOE )=323.379 E(PLAN)=33.318 | ------------------------------------------------------------------------------- NBONDS: found 8945 intra-atom interactions NBONDS: found 8956 intra-atom interactions NBONDS: found 8990 intra-atom interactions NBONDS: found 8992 intra-atom interactions NBONDS: found 8952 intra-atom interactions NBONDS: found 8958 intra-atom interactions NBONDS: found 8909 intra-atom interactions NBONDS: found 8888 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6643.155 E(kin)=2885.762 temperature=1430.016 | | Etotal =3757.392 grad(E)=140.712 E(BOND)=980.118 E(ANGL)=1332.412 | | E(DIHE)=0.000 E(IMPR)=413.339 E(VDW )=665.067 E(CDIH)=28.488 | | E(NOE )=306.280 E(PLAN)=31.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986218 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8843 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6716.822 E(kin)=2885.762 temperature=1430.016 | | Etotal =3831.059 grad(E)=140.710 E(BOND)=980.118 E(ANGL)=1332.412 | | E(DIHE)=0.000 E(IMPR)=413.339 E(VDW )=738.735 E(CDIH)=28.488 | | E(NOE )=306.280 E(PLAN)=31.688 | ------------------------------------------------------------------------------- NBONDS: found 8800 intra-atom interactions NBONDS: found 8811 intra-atom interactions NBONDS: found 8800 intra-atom interactions NBONDS: found 8782 intra-atom interactions NBONDS: found 8751 intra-atom interactions NBONDS: found 8775 intra-atom interactions NBONDS: found 8774 intra-atom interactions NBONDS: found 8748 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6514.714 E(kin)=2850.978 temperature=1412.779 | | Etotal =3663.736 grad(E)=134.738 E(BOND)=995.981 E(ANGL)=1229.429 | | E(DIHE)=0.000 E(IMPR)=326.481 E(VDW )=638.083 E(CDIH)=31.224 | | E(NOE )=414.031 E(PLAN)=28.508 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00913 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8748 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6584.708 E(kin)=2850.978 temperature=1412.779 | | Etotal =3733.730 grad(E)=134.744 E(BOND)=995.981 E(ANGL)=1229.429 | | E(DIHE)=0.000 E(IMPR)=326.481 E(VDW )=708.077 E(CDIH)=31.224 | | E(NOE )=414.031 E(PLAN)=28.508 | ------------------------------------------------------------------------------- NBONDS: found 8738 intra-atom interactions NBONDS: found 8752 intra-atom interactions NBONDS: found 8718 intra-atom interactions NBONDS: found 8709 intra-atom interactions NBONDS: found 8728 intra-atom interactions NBONDS: found 8734 intra-atom interactions NBONDS: found 8758 intra-atom interactions NBONDS: found 8784 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6398.149 E(kin)=2519.568 temperature=1248.552 | | Etotal =3878.581 grad(E)=145.228 E(BOND)=988.670 E(ANGL)=1475.991 | | E(DIHE)=0.000 E(IMPR)=313.900 E(VDW )=706.653 E(CDIH)=33.787 | | E(NOE )=334.768 E(PLAN)=24.812 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.924853 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8735 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6476.384 E(kin)=2519.568 temperature=1248.552 | | Etotal =3956.815 grad(E)=145.224 E(BOND)=988.670 E(ANGL)=1475.991 | | E(DIHE)=0.000 E(IMPR)=313.900 E(VDW )=784.887 E(CDIH)=33.787 | | E(NOE )=334.768 E(PLAN)=24.812 | ------------------------------------------------------------------------------- NBONDS: found 8700 intra-atom interactions NBONDS: found 8694 intra-atom interactions NBONDS: found 8695 intra-atom interactions NBONDS: found 8641 intra-atom interactions NBONDS: found 8658 intra-atom interactions NBONDS: found 8647 intra-atom interactions NBONDS: found 8617 intra-atom interactions NBONDS: found 8566 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6169.813 E(kin)=2676.243 temperature=1326.191 | | Etotal =3493.570 grad(E)=135.871 E(BOND)=794.257 E(ANGL)=1334.154 | | E(DIHE)=0.000 E(IMPR)=338.252 E(VDW )=650.013 E(CDIH)=25.290 | | E(NOE )=331.027 E(PLAN)=20.577 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02015 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8555 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6240.886 E(kin)=2676.243 temperature=1326.191 | | Etotal =3564.643 grad(E)=135.872 E(BOND)=794.257 E(ANGL)=1334.154 | | E(DIHE)=0.000 E(IMPR)=338.252 E(VDW )=721.086 E(CDIH)=25.290 | | E(NOE )=331.027 E(PLAN)=20.577 | ------------------------------------------------------------------------------- NBONDS: found 8560 intra-atom interactions NBONDS: found 8493 intra-atom interactions NBONDS: found 8405 intra-atom interactions NBONDS: found 8396 intra-atom interactions NBONDS: found 8329 intra-atom interactions NBONDS: found 8256 intra-atom interactions NBONDS: found 8175 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5696.964 E(kin)=2748.354 temperature=1361.925 | | Etotal =2948.610 grad(E)=123.969 E(BOND)=689.329 E(ANGL)=1159.083 | | E(DIHE)=0.000 E(IMPR)=314.777 E(VDW )=345.738 E(CDIH)=54.479 | | E(NOE )=360.649 E(PLAN)=24.555 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08954 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8156 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5731.537 E(kin)=2748.354 temperature=1361.925 | | Etotal =2983.183 grad(E)=123.973 E(BOND)=689.329 E(ANGL)=1159.083 | | E(DIHE)=0.000 E(IMPR)=314.777 E(VDW )=380.311 E(CDIH)=54.479 | | E(NOE )=360.649 E(PLAN)=24.555 | ------------------------------------------------------------------------------- NBONDS: found 8108 intra-atom interactions NBONDS: found 8062 intra-atom interactions NBONDS: found 7972 intra-atom interactions NBONDS: found 7914 intra-atom interactions NBONDS: found 7880 intra-atom interactions NBONDS: found 7818 intra-atom interactions NBONDS: found 7750 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5080.077 E(kin)=2434.038 temperature=1206.168 | | Etotal =2646.039 grad(E)=116.106 E(BOND)=697.696 E(ANGL)=1044.374 | | E(DIHE)=0.000 E(IMPR)=288.128 E(VDW )=195.030 E(CDIH)=11.319 | | E(NOE )=386.787 E(PLAN)=22.705 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00514 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7718 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5098.558 E(kin)=2434.038 temperature=1206.168 | | Etotal =2664.520 grad(E)=116.108 E(BOND)=697.696 E(ANGL)=1044.374 | | E(DIHE)=0.000 E(IMPR)=288.128 E(VDW )=213.511 E(CDIH)=11.319 | | E(NOE )=386.787 E(PLAN)=22.705 | ------------------------------------------------------------------------------- NBONDS: found 7708 intra-atom interactions NBONDS: found 7688 intra-atom interactions NBONDS: found 7698 intra-atom interactions NBONDS: found 7635 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7616 intra-atom interactions NBONDS: found 7598 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4792.341 E(kin)=2430.237 temperature=1204.284 | | Etotal =2362.104 grad(E)=107.342 E(BOND)=626.605 E(ANGL)=874.741 | | E(DIHE)=0.000 E(IMPR)=270.688 E(VDW )=168.838 E(CDIH)=17.717 | | E(NOE )=378.422 E(PLAN)=25.094 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04720 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7584 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4807.266 E(kin)=2430.237 temperature=1204.284 | | Etotal =2377.029 grad(E)=107.349 E(BOND)=626.605 E(ANGL)=874.741 | | E(DIHE)=0.000 E(IMPR)=270.688 E(VDW )=183.762 E(CDIH)=17.717 | | E(NOE )=378.422 E(PLAN)=25.094 | ------------------------------------------------------------------------------- NBONDS: found 7589 intra-atom interactions NBONDS: found 7585 intra-atom interactions NBONDS: found 7564 intra-atom interactions NBONDS: found 7564 intra-atom interactions NBONDS: found 7574 intra-atom interactions NBONDS: found 7564 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4768.381 E(kin)=2129.529 temperature=1055.271 | | Etotal =2638.853 grad(E)=118.535 E(BOND)=685.525 E(ANGL)=1039.702 | | E(DIHE)=0.000 E(IMPR)=297.221 E(VDW )=192.206 E(CDIH)=32.683 | | E(NOE )=370.636 E(PLAN)=20.880 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959337 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7565 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4784.637 E(kin)=2129.529 temperature=1055.271 | | Etotal =2655.108 grad(E)=118.540 E(BOND)=685.525 E(ANGL)=1039.702 | | E(DIHE)=0.000 E(IMPR)=297.221 E(VDW )=208.461 E(CDIH)=32.683 | | E(NOE )=370.636 E(PLAN)=20.880 | ------------------------------------------------------------------------------- NBONDS: found 7556 intra-atom interactions NBONDS: found 7571 intra-atom interactions NBONDS: found 7602 intra-atom interactions NBONDS: found 7604 intra-atom interactions NBONDS: found 7612 intra-atom interactions NBONDS: found 7633 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4554.196 E(kin)=2183.417 temperature=1081.975 | | Etotal =2370.779 grad(E)=112.700 E(BOND)=639.818 E(ANGL)=896.140 | | E(DIHE)=0.000 E(IMPR)=249.490 E(VDW )=211.410 E(CDIH)=14.551 | | E(NOE )=340.601 E(PLAN)=18.769 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03045 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7612 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4573.274 E(kin)=2183.417 temperature=1081.975 | | Etotal =2389.857 grad(E)=112.705 E(BOND)=639.818 E(ANGL)=896.140 | | E(DIHE)=0.000 E(IMPR)=249.490 E(VDW )=230.488 E(CDIH)=14.551 | | E(NOE )=340.601 E(PLAN)=18.769 | ------------------------------------------------------------------------------- NBONDS: found 7573 intra-atom interactions NBONDS: found 7580 intra-atom interactions NBONDS: found 7601 intra-atom interactions NBONDS: found 7568 intra-atom interactions NBONDS: found 7536 intra-atom interactions NBONDS: found 7525 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4265.137 E(kin)=1983.386 temperature=982.851 | | Etotal =2281.751 grad(E)=109.354 E(BOND)=530.596 E(ANGL)=947.585 | | E(DIHE)=0.000 E(IMPR)=247.505 E(VDW )=176.447 E(CDIH)=31.308 | | E(NOE )=314.102 E(PLAN)=34.209 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982851 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7515 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4280.492 E(kin)=1983.386 temperature=982.851 | | Etotal =2297.106 grad(E)=109.357 E(BOND)=530.596 E(ANGL)=947.585 | | E(DIHE)=0.000 E(IMPR)=247.505 E(VDW )=191.802 E(CDIH)=31.308 | | E(NOE )=314.102 E(PLAN)=34.209 | ------------------------------------------------------------------------------- NBONDS: found 7477 intra-atom interactions NBONDS: found 7458 intra-atom interactions NBONDS: found 7470 intra-atom interactions NBONDS: found 7465 intra-atom interactions NBONDS: found 7420 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7368 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4105.800 E(kin)=1976.994 temperature=979.683 | | Etotal =2128.806 grad(E)=105.371 E(BOND)=530.647 E(ANGL)=824.064 | | E(DIHE)=0.000 E(IMPR)=238.027 E(VDW )=187.849 E(CDIH)=17.560 | | E(NOE )=309.546 E(PLAN)=21.113 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03125 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7382 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4122.661 E(kin)=1976.994 temperature=979.683 | | Etotal =2145.667 grad(E)=105.385 E(BOND)=530.647 E(ANGL)=824.064 | | E(DIHE)=0.000 E(IMPR)=238.027 E(VDW )=204.711 E(CDIH)=17.560 | | E(NOE )=309.546 E(PLAN)=21.113 | ------------------------------------------------------------------------------- NBONDS: found 7390 intra-atom interactions NBONDS: found 7361 intra-atom interactions NBONDS: found 7341 intra-atom interactions NBONDS: found 7339 intra-atom interactions NBONDS: found 7272 intra-atom interactions NBONDS: found 7327 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3860.397 E(kin)=1849.582 temperature=916.545 | | Etotal =2010.815 grad(E)=99.839 E(BOND)=543.878 E(ANGL)=751.408 | | E(DIHE)=0.000 E(IMPR)=210.537 E(VDW )=166.865 E(CDIH)=16.733 | | E(NOE )=297.661 E(PLAN)=23.734 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01838 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7327 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3874.440 E(kin)=1849.582 temperature=916.545 | | Etotal =2024.858 grad(E)=99.843 E(BOND)=543.878 E(ANGL)=751.408 | | E(DIHE)=0.000 E(IMPR)=210.537 E(VDW )=180.908 E(CDIH)=16.733 | | E(NOE )=297.661 E(PLAN)=23.734 | ------------------------------------------------------------------------------- NBONDS: found 7301 intra-atom interactions NBONDS: found 7294 intra-atom interactions NBONDS: found 7287 intra-atom interactions NBONDS: found 7274 intra-atom interactions NBONDS: found 7288 intra-atom interactions NBONDS: found 7332 intra-atom interactions NBONDS: found 7324 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3680.862 E(kin)=1670.336 temperature=827.722 | | Etotal =2010.526 grad(E)=104.915 E(BOND)=487.385 E(ANGL)=878.748 | | E(DIHE)=0.000 E(IMPR)=194.068 E(VDW )=132.091 E(CDIH)=17.006 | | E(NOE )=274.401 E(PLAN)=26.827 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973790 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7324 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3690.751 E(kin)=1670.336 temperature=827.722 | | Etotal =2020.415 grad(E)=104.924 E(BOND)=487.385 E(ANGL)=878.748 | | E(DIHE)=0.000 E(IMPR)=194.068 E(VDW )=141.980 E(CDIH)=17.006 | | E(NOE )=274.401 E(PLAN)=26.827 | ------------------------------------------------------------------------------- NBONDS: found 7324 intra-atom interactions NBONDS: found 7360 intra-atom interactions NBONDS: found 7415 intra-atom interactions NBONDS: found 7388 intra-atom interactions NBONDS: found 7404 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3490.819 E(kin)=1704.305 temperature=844.555 | | Etotal =1786.514 grad(E)=92.163 E(BOND)=436.330 E(ANGL)=709.933 | | E(DIHE)=0.000 E(IMPR)=209.184 E(VDW )=182.836 E(CDIH)=15.236 | | E(NOE )=212.156 E(PLAN)=20.838 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05569 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7424 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3505.389 E(kin)=1704.305 temperature=844.555 | | Etotal =1801.084 grad(E)=92.166 E(BOND)=436.330 E(ANGL)=709.933 | | E(DIHE)=0.000 E(IMPR)=209.184 E(VDW )=197.406 E(CDIH)=15.236 | | E(NOE )=212.156 E(PLAN)=20.838 | ------------------------------------------------------------------------------- NBONDS: found 7382 intra-atom interactions NBONDS: found 7401 intra-atom interactions NBONDS: found 7400 intra-atom interactions NBONDS: found 7423 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3333.041 E(kin)=1529.900 temperature=758.130 | | Etotal =1803.141 grad(E)=95.925 E(BOND)=417.464 E(ANGL)=760.270 | | E(DIHE)=0.000 E(IMPR)=187.508 E(VDW )=180.937 E(CDIH)=16.335 | | E(NOE )=218.068 E(PLAN)=22.559 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01084 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7437 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3347.119 E(kin)=1529.900 temperature=758.130 | | Etotal =1817.219 grad(E)=95.928 E(BOND)=417.464 E(ANGL)=760.270 | | E(DIHE)=0.000 E(IMPR)=187.508 E(VDW )=195.015 E(CDIH)=16.335 | | E(NOE )=218.068 E(PLAN)=22.559 | ------------------------------------------------------------------------------- NBONDS: found 7442 intra-atom interactions NBONDS: found 7457 intra-atom interactions NBONDS: found 7463 intra-atom interactions NBONDS: found 7470 intra-atom interactions NBONDS: found 7467 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3124.990 E(kin)=1405.013 temperature=696.243 | | Etotal =1719.976 grad(E)=89.591 E(BOND)=437.762 E(ANGL)=663.840 | | E(DIHE)=0.000 E(IMPR)=204.391 E(VDW )=180.324 E(CDIH)=23.786 | | E(NOE )=182.605 E(PLAN)=27.268 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994633 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7475 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3139.101 E(kin)=1405.013 temperature=696.243 | | Etotal =1734.088 grad(E)=89.603 E(BOND)=437.762 E(ANGL)=663.840 | | E(DIHE)=0.000 E(IMPR)=204.391 E(VDW )=194.436 E(CDIH)=23.786 | | E(NOE )=182.605 E(PLAN)=27.268 | ------------------------------------------------------------------------------- NBONDS: found 7483 intra-atom interactions NBONDS: found 7462 intra-atom interactions NBONDS: found 7398 intra-atom interactions NBONDS: found 7406 intra-atom interactions NBONDS: found 7391 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2895.019 E(kin)=1304.051 temperature=646.212 | | Etotal =1590.967 grad(E)=86.099 E(BOND)=411.923 E(ANGL)=615.549 | | E(DIHE)=0.000 E(IMPR)=165.136 E(VDW )=197.929 E(CDIH)=15.562 | | E(NOE )=160.514 E(PLAN)=24.355 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994173 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7386 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2910.932 E(kin)=1304.051 temperature=646.212 | | Etotal =1606.880 grad(E)=86.105 E(BOND)=411.923 E(ANGL)=615.549 | | E(DIHE)=0.000 E(IMPR)=165.136 E(VDW )=213.842 E(CDIH)=15.562 | | E(NOE )=160.514 E(PLAN)=24.355 | ------------------------------------------------------------------------------- NBONDS: found 7387 intra-atom interactions NBONDS: found 7430 intra-atom interactions NBONDS: found 7402 intra-atom interactions NBONDS: found 7422 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2720.904 E(kin)=1173.364 temperature=581.451 | | Etotal =1547.540 grad(E)=86.131 E(BOND)=375.317 E(ANGL)=607.782 | | E(DIHE)=0.000 E(IMPR)=159.791 E(VDW )=172.367 E(CDIH)=14.845 | | E(NOE )=199.207 E(PLAN)=18.230 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969085 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7408 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2733.940 E(kin)=1173.364 temperature=581.451 | | Etotal =1560.576 grad(E)=86.138 E(BOND)=375.317 E(ANGL)=607.782 | | E(DIHE)=0.000 E(IMPR)=159.791 E(VDW )=185.403 E(CDIH)=14.845 | | E(NOE )=199.207 E(PLAN)=18.230 | ------------------------------------------------------------------------------- NBONDS: found 7415 intra-atom interactions NBONDS: found 7446 intra-atom interactions NBONDS: found 7445 intra-atom interactions NBONDS: found 7449 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2525.298 E(kin)=1071.462 temperature=530.955 | | Etotal =1453.835 grad(E)=78.145 E(BOND)=334.907 E(ANGL)=561.121 | | E(DIHE)=0.000 E(IMPR)=155.725 E(VDW )=185.059 E(CDIH)=4.629 | | E(NOE )=185.674 E(PLAN)=26.720 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965372 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7451 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2538.715 E(kin)=1071.462 temperature=530.955 | | Etotal =1467.253 grad(E)=78.156 E(BOND)=334.907 E(ANGL)=561.121 | | E(DIHE)=0.000 E(IMPR)=155.725 E(VDW )=198.476 E(CDIH)=4.629 | | E(NOE )=185.674 E(PLAN)=26.720 | ------------------------------------------------------------------------------- NBONDS: found 7478 intra-atom interactions NBONDS: found 7456 intra-atom interactions NBONDS: found 7416 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2352.037 E(kin)=975.962 temperature=483.630 | | Etotal =1376.076 grad(E)=77.474 E(BOND)=318.799 E(ANGL)=562.762 | | E(DIHE)=0.000 E(IMPR)=147.035 E(VDW )=156.014 E(CDIH)=12.633 | | E(NOE )=164.861 E(PLAN)=13.971 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.967260 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7416 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2363.098 E(kin)=975.962 temperature=483.630 | | Etotal =1387.136 grad(E)=77.490 E(BOND)=318.799 E(ANGL)=562.762 | | E(DIHE)=0.000 E(IMPR)=147.035 E(VDW )=167.075 E(CDIH)=12.633 | | E(NOE )=164.861 E(PLAN)=13.971 | ------------------------------------------------------------------------------- NBONDS: found 7411 intra-atom interactions NBONDS: found 7441 intra-atom interactions NBONDS: found 7513 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2153.796 E(kin)=925.613 temperature=458.680 | | Etotal =1228.183 grad(E)=67.485 E(BOND)=271.297 E(ANGL)=478.624 | | E(DIHE)=0.000 E(IMPR)=127.356 E(VDW )=178.317 E(CDIH)=17.388 | | E(NOE )=139.388 E(PLAN)=15.813 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01929 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7499 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2166.553 E(kin)=925.613 temperature=458.680 | | Etotal =1240.939 grad(E)=67.502 E(BOND)=271.297 E(ANGL)=478.624 | | E(DIHE)=0.000 E(IMPR)=127.356 E(VDW )=191.073 E(CDIH)=17.388 | | E(NOE )=139.388 E(PLAN)=15.813 | ------------------------------------------------------------------------------- NBONDS: found 7552 intra-atom interactions NBONDS: found 7521 intra-atom interactions NBONDS: found 7493 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1988.329 E(kin)=769.180 temperature=381.161 | | Etotal =1219.149 grad(E)=69.394 E(BOND)=256.509 E(ANGL)=461.716 | | E(DIHE)=0.000 E(IMPR)=124.108 E(VDW )=168.824 E(CDIH)=12.751 | | E(NOE )=179.083 E(PLAN)=16.158 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952902 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7508 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1999.005 E(kin)=769.180 temperature=381.161 | | Etotal =1229.825 grad(E)=69.397 E(BOND)=256.509 E(ANGL)=461.716 | | E(DIHE)=0.000 E(IMPR)=124.108 E(VDW )=179.500 E(CDIH)=12.751 | | E(NOE )=179.083 E(PLAN)=16.158 | ------------------------------------------------------------------------------- NBONDS: found 7484 intra-atom interactions NBONDS: found 7497 intra-atom interactions NBONDS: found 7530 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1809.455 E(kin)=687.391 temperature=340.631 | | Etotal =1122.064 grad(E)=63.939 E(BOND)=245.861 E(ANGL)=412.976 | | E(DIHE)=0.000 E(IMPR)=103.855 E(VDW )=187.817 E(CDIH)=11.739 | | E(NOE )=143.389 E(PLAN)=16.429 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973231 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7527 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1821.716 E(kin)=687.391 temperature=340.631 | | Etotal =1134.325 grad(E)=63.960 E(BOND)=245.861 E(ANGL)=412.976 | | E(DIHE)=0.000 E(IMPR)=103.855 E(VDW )=200.078 E(CDIH)=11.739 | | E(NOE )=143.389 E(PLAN)=16.429 | ------------------------------------------------------------------------------- NBONDS: found 7455 intra-atom interactions NBONDS: found 7484 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1617.704 E(kin)=642.771 temperature=318.520 | | Etotal =974.934 grad(E)=54.724 E(BOND)=161.195 E(ANGL)=373.245 | | E(DIHE)=0.000 E(IMPR)=98.428 E(VDW )=160.322 E(CDIH)=15.569 | | E(NOE )=154.840 E(PLAN)=11.336 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00002 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06173 (real) X-PLOR> if ($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 =519.069 grad(E)=9.627 E(BOND)=21.246 E(ANGL)=163.564 | | E(DIHE)=0.000 E(IMPR)=33.859 E(VDW )=159.499 E(CDIH)=12.860 | | E(NOE )=116.388 E(PLAN)=11.652 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =472.893 grad(E)=3.435 E(BOND)=16.470 E(ANGL)=144.390 | | E(DIHE)=0.000 E(IMPR)=25.951 E(VDW )=153.899 E(CDIH)=12.496 | | E(NOE )=108.230 E(PLAN)=11.457 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =457.797 grad(E)=3.452 E(BOND)=14.965 E(ANGL)=139.702 | | E(DIHE)=0.000 E(IMPR)=23.024 E(VDW )=151.675 E(CDIH)=12.025 | | E(NOE )=105.601 E(PLAN)=10.805 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =447.470 grad(E)=2.616 E(BOND)=14.367 E(ANGL)=137.002 | | E(DIHE)=0.000 E(IMPR)=20.793 E(VDW )=148.807 E(CDIH)=11.488 | | E(NOE )=104.176 E(PLAN)=10.837 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =440.050 grad(E)=2.619 E(BOND)=14.065 E(ANGL)=133.517 | | E(DIHE)=0.000 E(IMPR)=20.867 E(VDW )=150.708 E(CDIH)=10.723 | | E(NOE )=99.230 E(PLAN)=10.938 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =434.195 grad(E)=2.698 E(BOND)=13.688 E(ANGL)=130.785 | | E(DIHE)=0.000 E(IMPR)=19.768 E(VDW )=149.111 E(CDIH)=9.887 | | E(NOE )=100.064 E(PLAN)=10.893 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =429.868 grad(E)=2.063 E(BOND)=12.896 E(ANGL)=128.714 | | E(DIHE)=0.000 E(IMPR)=20.159 E(VDW )=147.537 E(CDIH)=9.450 | | E(NOE )=100.750 E(PLAN)=10.362 | ------------------------------------------------------------------------------- NBONDS: found 7435 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =426.585 grad(E)=2.251 E(BOND)=12.245 E(ANGL)=126.331 | | E(DIHE)=0.000 E(IMPR)=20.334 E(VDW )=145.596 E(CDIH)=9.825 | | E(NOE )=102.250 E(PLAN)=10.004 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =424.276 grad(E)=1.743 E(BOND)=12.297 E(ANGL)=125.187 | | E(DIHE)=0.000 E(IMPR)=20.424 E(VDW )=145.086 E(CDIH)=9.425 | | E(NOE )=101.880 E(PLAN)=9.976 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =422.113 grad(E)=1.792 E(BOND)=12.496 E(ANGL)=124.329 | | E(DIHE)=0.000 E(IMPR)=20.311 E(VDW )=145.119 E(CDIH)=9.014 | | E(NOE )=100.672 E(PLAN)=10.172 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =420.478 grad(E)=1.217 E(BOND)=12.442 E(ANGL)=123.139 | | E(DIHE)=0.000 E(IMPR)=20.238 E(VDW )=145.104 E(CDIH)=8.976 | | E(NOE )=100.478 E(PLAN)=10.100 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =419.162 grad(E)=1.675 E(BOND)=12.316 E(ANGL)=122.055 | | E(DIHE)=0.000 E(IMPR)=20.701 E(VDW )=145.030 E(CDIH)=9.325 | | E(NOE )=99.894 E(PLAN)=9.842 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =418.234 grad(E)=1.020 E(BOND)=12.419 E(ANGL)=121.715 | | E(DIHE)=0.000 E(IMPR)=20.998 E(VDW )=145.314 E(CDIH)=9.496 | | E(NOE )=98.563 E(PLAN)=9.731 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =417.352 grad(E)=0.847 E(BOND)=12.438 E(ANGL)=121.781 | | E(DIHE)=0.000 E(IMPR)=20.873 E(VDW )=145.899 E(CDIH)=9.792 | | E(NOE )=96.944 E(PLAN)=9.625 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =416.591 grad(E)=0.887 E(BOND)=12.368 E(ANGL)=122.013 | | E(DIHE)=0.000 E(IMPR)=20.787 E(VDW )=146.860 E(CDIH)=10.260 | | E(NOE )=94.877 E(PLAN)=9.426 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =415.758 grad(E)=0.628 E(BOND)=12.193 E(ANGL)=122.701 | | E(DIHE)=0.000 E(IMPR)=20.911 E(VDW )=147.333 E(CDIH)=10.829 | | E(NOE )=92.547 E(PLAN)=9.243 | ------------------------------------------------------------------------------- NBONDS: found 7452 intra-atom interactions --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =414.897 grad(E)=0.791 E(BOND)=12.150 E(ANGL)=123.605 | | E(DIHE)=0.000 E(IMPR)=20.700 E(VDW )=147.716 E(CDIH)=11.238 | | E(NOE )=90.317 E(PLAN)=9.171 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =414.169 grad(E)=1.044 E(BOND)=12.299 E(ANGL)=123.760 | | E(DIHE)=0.000 E(IMPR)=20.437 E(VDW )=147.699 E(CDIH)=11.321 | | E(NOE )=89.483 E(PLAN)=9.169 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =413.565 grad(E)=0.850 E(BOND)=12.315 E(ANGL)=124.066 | | E(DIHE)=0.000 E(IMPR)=20.515 E(VDW )=147.385 E(CDIH)=10.903 | | E(NOE )=89.298 E(PLAN)=9.082 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =412.856 grad(E)=1.070 E(BOND)=12.330 E(ANGL)=124.269 | | E(DIHE)=0.000 E(IMPR)=20.436 E(VDW )=147.093 E(CDIH)=10.393 | | E(NOE )=89.392 E(PLAN)=8.943 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =412.241 grad(E)=0.814 E(BOND)=12.428 E(ANGL)=123.738 | | E(DIHE)=0.000 E(IMPR)=20.264 E(VDW )=146.999 E(CDIH)=10.160 | | E(NOE )=89.830 E(PLAN)=8.822 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =411.629 grad(E)=0.552 E(BOND)=12.370 E(ANGL)=123.101 | | E(DIHE)=0.000 E(IMPR)=20.072 E(VDW )=147.316 E(CDIH)=9.851 | | E(NOE )=90.226 E(PLAN)=8.693 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0001 ----------------------- | Etotal =411.120 grad(E)=0.715 E(BOND)=12.438 E(ANGL)=122.426 | | E(DIHE)=0.000 E(IMPR)=20.106 E(VDW )=147.640 E(CDIH)=9.596 | | E(NOE )=90.238 E(PLAN)=8.675 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =410.616 grad(E)=0.689 E(BOND)=12.442 E(ANGL)=122.021 | | E(DIHE)=0.000 E(IMPR)=20.043 E(VDW )=147.654 E(CDIH)=9.439 | | E(NOE )=90.299 E(PLAN)=8.717 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.003 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.270906E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 12 C1' |A 12 C2' |A 12 O2' ) 104.972 110.600 -5.628 3.451 357.719 Number of violations greater 5.000: 1 RMS deviation= 0.760 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.760379 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 1.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.490 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.490084 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 7 GUA H8 set-j-atoms A 8 CYT H6 R= 5.286 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.286 E(NOE)= 8.159 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.290 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.290 E(NOE)= 8.429 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.353 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.353 E(NOE)= 12.453 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.352 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.352 E(NOE)= 12.395 NOEPRI: RMS diff. = 0.031, #(violat.> 0.2)= 4 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.031, #(viol.> 0.2)= 4 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.311938E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 4.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.437 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.436799 (real) X-PLOR>evaluate ($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 12.4425, angle 122.021, dihedral 0, improper 20.0433, NOE 90.2992, c-dihedral 9.43853, planar 8.7171, VdW 147.654, total 410.616 RMSD: bond 2.709058E-03, angle 0.760379, dihedral 0, improper 0.490084, NOE 3.119378E-02, c-dihedral 0.436799 Violations: bond 0, angle 1, dihedral 0, improper 0, NOE 4, c-dihedral 0 Handedness -1, enantiomer discrimination 40420.8:9090.39 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= 484.3761 s X-PLOR: entry time at 19:09:36 17-Aug-96 X-PLOR: exit time at 19:23:16 17-Aug-96