X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 17:52:15 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=35437.04296875 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 17:52:15 created by user: COOR>ATOM 1 P GUA 1 13.560 3.426 7.394 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.371 3.909 6.809 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 = 2.5047 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4197 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2091 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3239 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2014 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2691 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5285 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3387 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6476 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1765 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0142 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1521 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0732 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9718 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2517 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2546 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9361 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8550 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9550 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9673 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8843 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 14457 intra-atom interactions NBONDS: found 14537 intra-atom interactions NBONDS: found 14725 intra-atom interactions NBONDS: found 14825 intra-atom interactions NBONDS: found 15038 intra-atom interactions NBONDS: found 15313 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =113403.184 grad(E)=390.458 E(BOND)=16694.039 E(VDW )=8786.869 | | E(CDIH)=4790.741 E(NOE )=82454.479 E(PLAN)=677.055 | ------------------------------------------------------------------------------- NBONDS: found 15490 intra-atom interactions NBONDS: found 15508 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64765.236 grad(E)=178.263 E(BOND)=4755.061 E(VDW )=6614.646 | | E(CDIH)=3450.505 E(NOE )=49400.830 E(PLAN)=544.194 | ------------------------------------------------------------------------------- NBONDS: found 15528 intra-atom interactions NBONDS: found 15554 intra-atom interactions NBONDS: found 15586 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =46154.662 grad(E)=126.509 E(BOND)=1991.397 E(VDW )=4525.122 | | E(CDIH)=3030.858 E(NOE )=36271.286 E(PLAN)=335.999 | ------------------------------------------------------------------------------- NBONDS: found 15597 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =37559.813 grad(E)=74.307 E(BOND)=1042.137 E(VDW )=3153.392 | | E(CDIH)=2741.437 E(NOE )=30314.882 E(PLAN)=307.965 | ------------------------------------------------------------------------------- NBONDS: found 15561 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =35523.449 grad(E)=74.606 E(BOND)=822.385 E(VDW )=2869.668 | | E(CDIH)=2963.017 E(NOE )=28550.826 E(PLAN)=317.554 | ------------------------------------------------------------------------------- NBONDS: found 15525 intra-atom interactions NBONDS: found 15580 intra-atom interactions NBONDS: found 15526 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =31160.012 grad(E)=78.646 E(BOND)=917.163 E(VDW )=2332.674 | | E(CDIH)=2527.394 E(NOE )=25068.025 E(PLAN)=314.755 | ------------------------------------------------------------------------------- NBONDS: found 15437 intra-atom interactions NBONDS: found 15411 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =27028.526 grad(E)=71.847 E(BOND)=919.561 E(VDW )=2181.510 | | E(CDIH)=2148.948 E(NOE )=21541.453 E(PLAN)=237.054 | ------------------------------------------------------------------------------- NBONDS: found 15156 intra-atom interactions NBONDS: found 15375 intra-atom interactions NBONDS: found 15169 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0015 ----------------------- | Etotal =75417.884 grad(E)=804.720 E(BOND)=46123.584 E(VDW )=4150.905 | | E(CDIH)=3657.010 E(NOE )=21231.298 E(PLAN)=255.087 | ------------------------------------------------------------------------------- NBONDS: found 15356 intra-atom interactions NBONDS: found 15032 intra-atom interactions NBONDS: found 15334 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =22117.338 grad(E)=53.182 E(BOND)=645.577 E(VDW )=1755.357 | | E(CDIH)=2496.474 E(NOE )=16973.130 E(PLAN)=246.802 | ------------------------------------------------------------------------------- NBONDS: found 15124 intra-atom interactions NBONDS: found 15302 intra-atom interactions NBONDS: found 15233 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =20165.528 grad(E)=57.627 E(BOND)=597.384 E(VDW )=1474.179 | | E(CDIH)=2279.591 E(NOE )=15551.601 E(PLAN)=262.774 | ------------------------------------------------------------------------------- NBONDS: found 15094 intra-atom interactions NBONDS: found 15206 intra-atom interactions NBONDS: found 15175 intra-atom interactions NBONDS: found 15200 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =18735.659 grad(E)=43.140 E(BOND)=366.385 E(VDW )=1450.204 | | E(CDIH)=1975.765 E(NOE )=14679.749 E(PLAN)=263.556 | ------------------------------------------------------------------------------- NBONDS: found 15147 intra-atom interactions NBONDS: found 15185 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =17710.320 grad(E)=38.774 E(BOND)=354.527 E(VDW )=1219.678 | | E(CDIH)=1899.042 E(NOE )=13997.219 E(PLAN)=239.855 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =17077.547 grad(E)=37.924 E(BOND)=302.424 E(VDW )=1062.379 | | E(CDIH)=1813.925 E(NOE )=13673.156 E(PLAN)=225.664 | ------------------------------------------------------------------------------- NBONDS: found 15152 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =16817.120 grad(E)=40.328 E(BOND)=245.658 E(VDW )=1017.050 | | E(CDIH)=1768.992 E(NOE )=13564.422 E(PLAN)=220.998 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16728.214 grad(E)=25.731 E(BOND)=239.753 E(VDW )=1031.515 | | E(CDIH)=1640.068 E(NOE )=13594.443 E(PLAN)=222.436 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =16728.214 grad(E)=25.731 E(BOND)=239.753 E(VDW )=1031.515 | | E(CDIH)=1640.068 E(NOE )=13594.443 E(PLAN)=222.436 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =16904.075 grad(E)=48.844 E(BOND)=239.748 E(VDW )=1031.513 | | E(CDIH)=1815.938 E(NOE )=13594.440 E(PLAN)=222.436 | ------------------------------------------------------------------------------- %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 15162 intra-atom interactions NBONDS: found 15097 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =102033.282 grad(E)=357.645 E(BOND)=14047.814 E(ANGL)=62799.622 | | E(VDW )=2753.049 E(CDIH)=3528.914 E(NOE )=18464.949 E(PLAN)=438.934 | ------------------------------------------------------------------------------- NBONDS: found 15040 intra-atom interactions NBONDS: found 15013 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =68472.402 grad(E)=161.502 E(BOND)=4298.105 E(ANGL)=33842.390 | | E(VDW )=3303.474 E(CDIH)=4012.448 E(NOE )=22534.573 E(PLAN)=481.413 | ------------------------------------------------------------------------------- NBONDS: found 14984 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =56599.758 grad(E)=115.939 E(BOND)=2851.545 E(ANGL)=21813.573 | | E(VDW )=3134.758 E(CDIH)=4113.821 E(NOE )=24143.086 E(PLAN)=542.975 | ------------------------------------------------------------------------------- NBONDS: found 14882 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =51000.298 grad(E)=86.894 E(BOND)=2404.888 E(ANGL)=17325.558 | | E(VDW )=2840.743 E(CDIH)=4054.076 E(NOE )=23801.096 E(PLAN)=573.936 | ------------------------------------------------------------------------------- NBONDS: found 14746 intra-atom interactions NBONDS: found 14614 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =47396.903 grad(E)=74.963 E(BOND)=2099.498 E(ANGL)=14963.578 | | E(VDW )=2665.502 E(CDIH)=3955.189 E(NOE )=23112.173 E(PLAN)=600.963 | ------------------------------------------------------------------------------- NBONDS: found 14512 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =44378.706 grad(E)=69.359 E(BOND)=1835.769 E(ANGL)=13423.361 | | E(VDW )=2365.315 E(CDIH)=3846.456 E(NOE )=22366.746 E(PLAN)=541.059 | ------------------------------------------------------------------------------- NBONDS: found 14415 intra-atom interactions NBONDS: found 14344 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42270.096 grad(E)=49.019 E(BOND)=1655.983 E(ANGL)=12748.535 | | E(VDW )=2084.787 E(CDIH)=3831.930 E(NOE )=21453.850 E(PLAN)=495.012 | ------------------------------------------------------------------------------- NBONDS: found 14231 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =40634.734 grad(E)=49.889 E(BOND)=1582.541 E(ANGL)=12046.970 | | E(VDW )=1888.734 E(CDIH)=3875.980 E(NOE )=20771.697 E(PLAN)=468.811 | ------------------------------------------------------------------------------- NBONDS: found 14147 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =39423.287 grad(E)=44.571 E(BOND)=1430.564 E(ANGL)=11584.155 | | E(VDW )=1781.784 E(CDIH)=3933.749 E(NOE )=20246.994 E(PLAN)=446.041 | ------------------------------------------------------------------------------- NBONDS: found 14019 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38493.890 grad(E)=44.984 E(BOND)=1420.590 E(ANGL)=11208.327 | | E(VDW )=1642.843 E(CDIH)=4051.947 E(NOE )=19729.933 E(PLAN)=440.250 | ------------------------------------------------------------------------------- NBONDS: found 13877 intra-atom interactions NBONDS: found 13776 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =36774.545 grad(E)=71.353 E(BOND)=1605.336 E(ANGL)=9917.591 | | E(VDW )=1438.425 E(CDIH)=4160.574 E(NOE )=19198.029 E(PLAN)=454.591 | ------------------------------------------------------------------------------- NBONDS: found 13660 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =34713.558 grad(E)=60.231 E(BOND)=1459.743 E(ANGL)=8620.397 | | E(VDW )=1291.462 E(CDIH)=4179.314 E(NOE )=18699.779 E(PLAN)=462.863 | ------------------------------------------------------------------------------- NBONDS: found 13669 intra-atom interactions NBONDS: found 13626 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =33206.752 grad(E)=51.785 E(BOND)=1230.890 E(ANGL)=8042.018 | | E(VDW )=1238.209 E(CDIH)=4145.080 E(NOE )=18094.519 E(PLAN)=456.035 | ------------------------------------------------------------------------------- NBONDS: found 13622 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =31878.067 grad(E)=35.148 E(BOND)=1132.707 E(ANGL)=7643.873 | | E(VDW )=1234.844 E(CDIH)=3961.724 E(NOE )=17463.009 E(PLAN)=441.909 | ------------------------------------------------------------------------------- NBONDS: found 13583 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =31142.271 grad(E)=33.774 E(BOND)=1041.849 E(ANGL)=7429.568 | | E(VDW )=1209.737 E(CDIH)=3869.173 E(NOE )=17157.539 E(PLAN)=434.404 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =30635.583 grad(E)=25.589 E(BOND)=999.925 E(ANGL)=7360.103 | | E(VDW )=1183.999 E(CDIH)=3848.675 E(NOE )=16796.738 E(PLAN)=446.143 | ------------------------------------------------------------------------------- NBONDS: found 13554 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =30258.779 grad(E)=26.802 E(BOND)=949.047 E(ANGL)=7321.801 | | E(VDW )=1160.556 E(CDIH)=3818.673 E(NOE )=16547.182 E(PLAN)=461.521 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =29943.860 grad(E)=22.315 E(BOND)=947.650 E(ANGL)=7161.625 | | E(VDW )=1115.371 E(CDIH)=3788.418 E(NOE )=16462.903 E(PLAN)=467.893 | ------------------------------------------------------------------------------- NBONDS: found 13533 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =29707.314 grad(E)=24.744 E(BOND)=913.132 E(ANGL)=7167.914 | | E(VDW )=1056.178 E(CDIH)=3761.018 E(NOE )=16344.276 E(PLAN)=464.796 | ------------------------------------------------------------------------------- NBONDS: found 13473 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29435.671 grad(E)=20.384 E(BOND)=910.947 E(ANGL)=7167.522 | | E(VDW )=989.918 E(CDIH)=3736.724 E(NOE )=16171.501 E(PLAN)=459.059 | ------------------------------------------------------------------------------- NBONDS: found 13407 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29161.131 grad(E)=21.694 E(BOND)=910.951 E(ANGL)=7193.977 | | E(VDW )=887.197 E(CDIH)=3709.092 E(NOE )=15999.762 E(PLAN)=460.152 | ------------------------------------------------------------------------------- NBONDS: found 13353 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28859.397 grad(E)=21.550 E(BOND)=926.114 E(ANGL)=7229.587 | | E(VDW )=748.986 E(CDIH)=3675.650 E(NOE )=15807.754 E(PLAN)=471.305 | ------------------------------------------------------------------------------- NBONDS: found 13307 intra-atom interactions NBONDS: found 13210 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28036.579 grad(E)=57.203 E(BOND)=1027.074 E(ANGL)=6376.681 | | E(VDW )=708.626 E(CDIH)=3676.175 E(NOE )=15757.433 E(PLAN)=490.591 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27524.003 grad(E)=20.684 E(BOND)=956.563 E(ANGL)=6079.576 | | E(VDW )=672.718 E(CDIH)=3658.006 E(NOE )=15672.264 E(PLAN)=484.876 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27336.306 grad(E)=16.573 E(BOND)=915.536 E(ANGL)=5978.842 | | E(VDW )=676.441 E(CDIH)=3651.234 E(NOE )=15635.397 E(PLAN)=478.856 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27176.838 grad(E)=18.146 E(BOND)=893.507 E(ANGL)=5979.309 | | E(VDW )=659.964 E(CDIH)=3640.099 E(NOE )=15526.760 E(PLAN)=477.201 | ------------------------------------------------------------------------------- NBONDS: found 13126 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27012.097 grad(E)=14.246 E(BOND)=887.996 E(ANGL)=5973.621 | | E(VDW )=640.261 E(CDIH)=3623.569 E(NOE )=15410.525 E(PLAN)=476.125 | ------------------------------------------------------------------------------- NBONDS: found 13046 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26861.851 grad(E)=14.781 E(BOND)=870.599 E(ANGL)=5965.753 | | E(VDW )=621.548 E(CDIH)=3595.950 E(NOE )=15324.453 E(PLAN)=483.549 | ------------------------------------------------------------------------------- NBONDS: found 12932 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26721.246 grad(E)=14.450 E(BOND)=864.257 E(ANGL)=5951.280 | | E(VDW )=602.976 E(CDIH)=3568.698 E(NOE )=15245.709 E(PLAN)=488.328 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26570.088 grad(E)=14.661 E(BOND)=844.179 E(ANGL)=5909.572 | | E(VDW )=592.213 E(CDIH)=3539.453 E(NOE )=15199.645 E(PLAN)=485.025 | ------------------------------------------------------------------------------- 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= 0.194687514E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00001 velocity [A/ps] : -0.23696 0.64107 0.00608 ang. mom. [amu A/ps] : -62630.37135 93971.16996-235654.67287 kin. ener. [Kcal/mol] : 37.79457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00001 velocity [A/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 12842 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37688.982 E(kin)=6113.795 temperature=3029.642 | | Etotal =31575.187 grad(E)=78.412 E(BOND)=84.418 E(ANGL)=590.957 | | E(DIHE)=0.000 E(IMPR)=11083.475 E(VDW )=592.213 E(CDIH)=3539.453 | | E(NOE )=15199.645 E(PLAN)=485.025 | ------------------------------------------------------------------------------- NBONDS: found 12872 intra-atom interactions NBONDS: found 12887 intra-atom interactions NBONDS: found 12871 intra-atom interactions NBONDS: found 12857 intra-atom interactions NBONDS: found 12820 intra-atom interactions NBONDS: found 12864 intra-atom interactions NBONDS: found 12877 intra-atom interactions NBONDS: found 12866 intra-atom interactions NBONDS: found 12894 intra-atom interactions NBONDS: found 12868 intra-atom interactions NBONDS: found 12830 intra-atom interactions NBONDS: found 12797 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34270.115 E(kin)=6985.607 temperature=3461.662 | | Etotal =27284.507 grad(E)=70.106 E(BOND)=2858.722 E(ANGL)=5741.909 | | E(DIHE)=0.000 E(IMPR)=7001.581 E(VDW )=540.426 E(CDIH)=1888.780 | | E(NOE )=8891.247 E(PLAN)=361.842 | ------------------------------------------------------------------------------- NBONDS: found 12733 intra-atom interactions NBONDS: found 12650 intra-atom interactions NBONDS: found 12559 intra-atom interactions NBONDS: found 12483 intra-atom interactions NBONDS: found 12409 intra-atom interactions NBONDS: found 12320 intra-atom interactions NBONDS: found 12155 intra-atom interactions NBONDS: found 12034 intra-atom interactions NBONDS: found 11949 intra-atom interactions NBONDS: found 11901 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31063.843 E(kin)=6715.412 temperature=3327.768 | | Etotal =24348.432 grad(E)=65.844 E(BOND)=2849.167 E(ANGL)=4818.173 | | E(DIHE)=0.000 E(IMPR)=6714.706 E(VDW )=301.586 E(CDIH)=1447.432 | | E(NOE )=7967.131 E(PLAN)=250.237 | ------------------------------------------------------------------------------- NBONDS: found 11820 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11678 intra-atom interactions NBONDS: found 11648 intra-atom interactions NBONDS: found 11594 intra-atom interactions NBONDS: found 11541 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11387 intra-atom interactions NBONDS: found 11360 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29216.945 E(kin)=6110.495 temperature=3028.007 | | Etotal =23106.450 grad(E)=60.749 E(BOND)=2606.562 E(ANGL)=5085.642 | | E(DIHE)=0.000 E(IMPR)=5944.893 E(VDW )=257.098 E(CDIH)=1399.902 | | E(NOE )=7665.142 E(PLAN)=147.212 | ------------------------------------------------------------------------------- NBONDS: found 11331 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11263 intra-atom interactions NBONDS: found 11258 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11173 intra-atom interactions NBONDS: found 11172 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11161 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28554.671 E(kin)=6470.496 temperature=3206.402 | | Etotal =22084.176 grad(E)=63.441 E(BOND)=2310.103 E(ANGL)=4923.406 | | E(DIHE)=0.000 E(IMPR)=5548.383 E(VDW )=260.235 E(CDIH)=1170.841 | | E(NOE )=7751.178 E(PLAN)=120.029 | ------------------------------------------------------------------------------- NBONDS: found 11216 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11258 intra-atom interactions NBONDS: found 11271 intra-atom interactions NBONDS: found 11260 intra-atom interactions NBONDS: found 11222 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11314 intra-atom interactions NBONDS: found 11299 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27813.731 E(kin)=6042.427 temperature=2994.276 | | Etotal =21771.305 grad(E)=62.837 E(BOND)=2504.854 E(ANGL)=4524.174 | | E(DIHE)=0.000 E(IMPR)=5528.609 E(VDW )=195.686 E(CDIH)=1145.968 | | E(NOE )=7738.876 E(PLAN)=133.138 | ------------------------------------------------------------------------------- NBONDS: found 11302 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11384 intra-atom interactions NBONDS: found 11384 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11450 intra-atom interactions NBONDS: found 11495 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27643.789 E(kin)=6198.336 temperature=3071.536 | | Etotal =21445.453 grad(E)=61.847 E(BOND)=2183.106 E(ANGL)=4815.599 | | E(DIHE)=0.000 E(IMPR)=5547.236 E(VDW )=304.152 E(CDIH)=1320.670 | | E(NOE )=7173.640 E(PLAN)=101.049 | ------------------------------------------------------------------------------- NBONDS: found 11534 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11572 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11614 intra-atom interactions NBONDS: found 11618 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11647 intra-atom interactions NBONDS: found 11678 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27180.028 E(kin)=5950.357 temperature=2948.652 | | Etotal =21229.671 grad(E)=67.274 E(BOND)=2460.624 E(ANGL)=5027.077 | | E(DIHE)=0.000 E(IMPR)=5355.668 E(VDW )=282.482 E(CDIH)=1122.706 | | E(NOE )=6856.591 E(PLAN)=124.523 | ------------------------------------------------------------------------------- NBONDS: found 11690 intra-atom interactions NBONDS: found 11696 intra-atom interactions NBONDS: found 11652 intra-atom interactions NBONDS: found 11675 intra-atom interactions NBONDS: found 11677 intra-atom interactions NBONDS: found 11645 intra-atom interactions NBONDS: found 11637 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00001 velocity [A/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] : -0.00002 0.00000 -0.00001 velocity [A/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] : -0.00002 0.00000 -0.00001 velocity [A/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 11644 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40339.088 E(kin)=6617.165 temperature=3279.083 | | Etotal =33721.923 grad(E)=118.884 E(BOND)=5190.376 E(ANGL)=9457.805 | | E(DIHE)=0.000 E(IMPR)=10675.396 E(VDW )=344.733 E(CDIH)=1176.051 | | E(NOE )=6742.204 E(PLAN)=135.359 | ------------------------------------------------------------------------------- NBONDS: found 11688 intra-atom interactions NBONDS: found 11673 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11695 intra-atom interactions NBONDS: found 11730 intra-atom interactions NBONDS: found 11748 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11731 intra-atom interactions NBONDS: found 11688 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11616 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11543 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36000.256 E(kin)=6585.881 temperature=3263.580 | | Etotal =29414.375 grad(E)=95.109 E(BOND)=3082.245 E(ANGL)=6908.961 | | E(DIHE)=0.000 E(IMPR)=9094.772 E(VDW )=404.281 E(CDIH)=1521.166 | | E(NOE )=8277.684 E(PLAN)=125.265 | ------------------------------------------------------------------------------- NBONDS: found 11554 intra-atom interactions NBONDS: found 11539 intra-atom interactions NBONDS: found 11545 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11509 intra-atom interactions NBONDS: found 11483 intra-atom interactions NBONDS: found 11483 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11415 intra-atom interactions NBONDS: found 11434 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11424 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11334 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=35043.399 E(kin)=6828.715 temperature=3383.915 | | Etotal =28214.684 grad(E)=93.287 E(BOND)=2974.440 E(ANGL)=6371.027 | | E(DIHE)=0.000 E(IMPR)=9080.291 E(VDW )=388.693 E(CDIH)=1361.561 | | E(NOE )=7892.271 E(PLAN)=146.402 | ------------------------------------------------------------------------------- NBONDS: found 11279 intra-atom interactions NBONDS: found 11290 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11300 intra-atom interactions NBONDS: found 11315 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11258 intra-atom interactions NBONDS: found 11226 intra-atom interactions NBONDS: found 11215 intra-atom interactions NBONDS: found 11283 intra-atom interactions NBONDS: found 11263 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33803.482 E(kin)=6388.065 temperature=3165.554 | | Etotal =27415.417 grad(E)=88.002 E(BOND)=2945.495 E(ANGL)=6371.452 | | E(DIHE)=0.000 E(IMPR)=8371.472 E(VDW )=441.733 E(CDIH)=1350.581 | | E(NOE )=7799.927 E(PLAN)=134.759 | ------------------------------------------------------------------------------- NBONDS: found 11191 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11224 intra-atom interactions NBONDS: found 11260 intra-atom interactions NBONDS: found 11260 intra-atom interactions NBONDS: found 11270 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11251 intra-atom interactions NBONDS: found 11224 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11242 intra-atom interactions NBONDS: found 11246 intra-atom interactions NBONDS: found 11266 intra-atom interactions NBONDS: found 11298 intra-atom interactions NBONDS: found 11320 intra-atom interactions NBONDS: found 11344 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36069.372 E(kin)=7912.328 temperature=3920.891 | | Etotal =28157.044 grad(E)=94.153 E(BOND)=2986.000 E(ANGL)=6313.277 | | E(DIHE)=0.000 E(IMPR)=8860.131 E(VDW )=306.537 E(CDIH)=1367.296 | | E(NOE )=8196.648 E(PLAN)=127.155 | ------------------------------------------------------------------------------- NBONDS: found 11360 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11369 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11369 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11333 intra-atom interactions NBONDS: found 11320 intra-atom interactions NBONDS: found 11309 intra-atom interactions NBONDS: found 11310 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11344 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11370 intra-atom interactions NBONDS: found 11397 intra-atom interactions NBONDS: found 11406 intra-atom interactions NBONDS: found 11406 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=33413.072 E(kin)=6479.009 temperature=3210.621 | | Etotal =26934.064 grad(E)=92.879 E(BOND)=3069.467 E(ANGL)=5972.946 | | E(DIHE)=0.000 E(IMPR)=7848.386 E(VDW )=374.709 E(CDIH)=1259.775 | | E(NOE )=8249.883 E(PLAN)=158.899 | ------------------------------------------------------------------------------- NBONDS: found 11380 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11366 intra-atom interactions NBONDS: found 11349 intra-atom interactions NBONDS: found 11353 intra-atom interactions NBONDS: found 11343 intra-atom interactions NBONDS: found 11351 intra-atom interactions NBONDS: found 11383 intra-atom interactions NBONDS: found 11353 intra-atom interactions NBONDS: found 11351 intra-atom interactions NBONDS: found 11398 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11388 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32837.166 E(kin)=6112.831 temperature=3029.164 | | Etotal =26724.336 grad(E)=93.909 E(BOND)=2794.089 E(ANGL)=5792.773 | | E(DIHE)=0.000 E(IMPR)=7914.497 E(VDW )=404.884 E(CDIH)=1188.819 | | E(NOE )=8459.086 E(PLAN)=170.188 | ------------------------------------------------------------------------------- NBONDS: found 11359 intra-atom interactions NBONDS: found 11337 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11297 intra-atom interactions NBONDS: found 11320 intra-atom interactions NBONDS: found 11339 intra-atom interactions NBONDS: found 11348 intra-atom interactions NBONDS: found 11348 intra-atom interactions NBONDS: found 11292 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11319 intra-atom interactions NBONDS: found 11328 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=32659.350 E(kin)=6141.769 temperature=3043.504 | | Etotal =26517.582 grad(E)=93.417 E(BOND)=2794.716 E(ANGL)=5591.394 | | E(DIHE)=0.000 E(IMPR)=8144.051 E(VDW )=411.111 E(CDIH)=1286.955 | | E(NOE )=8110.001 E(PLAN)=179.354 | ------------------------------------------------------------------------------- NBONDS: found 11383 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11421 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11430 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00001 velocity [A/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] : -0.00002 0.00000 -0.00001 velocity [A/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] : -0.00002 0.00000 -0.00001 velocity [A/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 11457 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40458.165 E(kin)=6250.925 temperature=3097.596 | | Etotal =34207.240 grad(E)=107.466 E(BOND)=2958.336 E(ANGL)=5595.863 | | E(DIHE)=0.000 E(IMPR)=16036.492 E(VDW )=348.563 E(CDIH)=1226.426 | | E(NOE )=7899.043 E(PLAN)=142.517 | ------------------------------------------------------------------------------- NBONDS: found 11452 intra-atom interactions NBONDS: found 11477 intra-atom interactions NBONDS: found 11550 intra-atom interactions NBONDS: found 11609 intra-atom interactions NBONDS: found 11648 intra-atom interactions NBONDS: found 11665 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11799 intra-atom interactions NBONDS: found 11865 intra-atom interactions NBONDS: found 11947 intra-atom interactions NBONDS: found 12005 intra-atom interactions NBONDS: found 12103 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35817.047 E(kin)=7534.381 temperature=3733.602 | | Etotal =28282.666 grad(E)=98.584 E(BOND)=3363.534 E(ANGL)=7491.490 | | E(DIHE)=0.000 E(IMPR)=5156.726 E(VDW )=449.438 E(CDIH)=1537.098 | | E(NOE )=10101.410 E(PLAN)=182.971 | ------------------------------------------------------------------------------- NBONDS: found 12171 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12320 intra-atom interactions NBONDS: found 12360 intra-atom interactions NBONDS: found 12372 intra-atom interactions NBONDS: found 12415 intra-atom interactions NBONDS: found 12435 intra-atom interactions NBONDS: found 12433 intra-atom interactions NBONDS: found 12465 intra-atom interactions NBONDS: found 12481 intra-atom interactions NBONDS: found 12545 intra-atom interactions NBONDS: found 12566 intra-atom interactions NBONDS: found 12576 intra-atom interactions NBONDS: found 12603 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31193.597 E(kin)=7092.023 temperature=3514.395 | | Etotal =24101.574 grad(E)=88.750 E(BOND)=3286.393 E(ANGL)=6589.551 | | E(DIHE)=0.000 E(IMPR)=3364.234 E(VDW )=481.606 E(CDIH)=1577.051 | | E(NOE )=8582.183 E(PLAN)=220.556 | ------------------------------------------------------------------------------- NBONDS: found 12616 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12659 intra-atom interactions NBONDS: found 12664 intra-atom interactions NBONDS: found 12694 intra-atom interactions NBONDS: found 12693 intra-atom interactions NBONDS: found 12683 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12685 intra-atom interactions NBONDS: found 12758 intra-atom interactions NBONDS: found 12776 intra-atom interactions NBONDS: found 12827 intra-atom interactions NBONDS: found 12832 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28830.962 E(kin)=6397.054 temperature=3170.009 | | Etotal =22433.908 grad(E)=86.311 E(BOND)=2595.295 E(ANGL)=5900.102 | | E(DIHE)=0.000 E(IMPR)=3180.414 E(VDW )=499.057 E(CDIH)=1467.553 | | E(NOE )=8566.350 E(PLAN)=225.138 | ------------------------------------------------------------------------------- NBONDS: found 12927 intra-atom interactions NBONDS: found 13001 intra-atom interactions NBONDS: found 13113 intra-atom interactions NBONDS: found 13223 intra-atom interactions NBONDS: found 13289 intra-atom interactions NBONDS: found 13377 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13423 intra-atom interactions NBONDS: found 13442 intra-atom interactions NBONDS: found 13479 intra-atom interactions NBONDS: found 13512 intra-atom interactions NBONDS: found 13604 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28477.949 E(kin)=6246.425 temperature=3095.366 | | Etotal =22231.524 grad(E)=90.226 E(BOND)=2661.681 E(ANGL)=5676.319 | | E(DIHE)=0.000 E(IMPR)=3296.111 E(VDW )=559.454 E(CDIH)=1620.451 | | E(NOE )=8247.391 E(PLAN)=170.116 | ------------------------------------------------------------------------------- NBONDS: found 13605 intra-atom interactions NBONDS: found 13684 intra-atom interactions NBONDS: found 13700 intra-atom interactions NBONDS: found 13747 intra-atom interactions NBONDS: found 13748 intra-atom interactions NBONDS: found 13673 intra-atom interactions NBONDS: found 13699 intra-atom interactions NBONDS: found 13688 intra-atom interactions NBONDS: found 13646 intra-atom interactions NBONDS: found 13609 intra-atom interactions NBONDS: found 13629 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28248.433 E(kin)=6225.361 temperature=3084.928 | | Etotal =22023.073 grad(E)=89.201 E(BOND)=2235.119 E(ANGL)=5717.715 | | E(DIHE)=0.000 E(IMPR)=2944.578 E(VDW )=577.044 E(CDIH)=1757.500 | | E(NOE )=8566.466 E(PLAN)=224.651 | ------------------------------------------------------------------------------- NBONDS: found 13646 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13742 intra-atom interactions NBONDS: found 13759 intra-atom interactions NBONDS: found 13725 intra-atom interactions NBONDS: found 13687 intra-atom interactions NBONDS: found 13652 intra-atom interactions NBONDS: found 13647 intra-atom interactions NBONDS: found 13596 intra-atom interactions NBONDS: found 13580 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28332.191 E(kin)=6428.159 temperature=3185.423 | | Etotal =21904.032 grad(E)=97.590 E(BOND)=2350.734 E(ANGL)=6001.293 | | E(DIHE)=0.000 E(IMPR)=2731.395 E(VDW )=557.851 E(CDIH)=1852.480 | | E(NOE )=8258.985 E(PLAN)=151.294 | ------------------------------------------------------------------------------- NBONDS: found 13596 intra-atom interactions NBONDS: found 13609 intra-atom interactions NBONDS: found 13577 intra-atom interactions NBONDS: found 13554 intra-atom interactions NBONDS: found 13550 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13569 intra-atom interactions NBONDS: found 13586 intra-atom interactions NBONDS: found 13631 intra-atom interactions NBONDS: found 13678 intra-atom interactions NBONDS: found 13731 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=26779.567 E(kin)=6255.989 temperature=3100.105 | | Etotal =20523.577 grad(E)=94.579 E(BOND)=2595.832 E(ANGL)=5646.772 | | E(DIHE)=0.000 E(IMPR)=1721.298 E(VDW )=549.341 E(CDIH)=2022.440 | | E(NOE )=7857.070 E(PLAN)=130.825 | ------------------------------------------------------------------------------- NBONDS: found 13770 intra-atom interactions NBONDS: found 13792 intra-atom interactions NBONDS: found 13819 intra-atom interactions NBONDS: found 13869 intra-atom interactions NBONDS: found 13876 intra-atom interactions NBONDS: found 13926 intra-atom interactions NBONDS: found 14019 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00001 velocity [A/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] : -0.00002 0.00000 -0.00001 velocity [A/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] : -0.00002 0.00000 -0.00001 velocity [A/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 12784 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35948.357 E(kin)=6441.310 temperature=3191.940 | | Etotal =29507.047 grad(E)=175.414 E(BOND)=5684.770 E(ANGL)=10697.825 | | E(DIHE)=0.000 E(IMPR)=3201.942 E(VDW )=110.075 E(CDIH)=1933.645 | | E(NOE )=7679.804 E(PLAN)=198.985 | ------------------------------------------------------------------------------- NBONDS: found 12816 intra-atom interactions NBONDS: found 12931 intra-atom interactions NBONDS: found 13020 intra-atom interactions NBONDS: found 13139 intra-atom interactions %atoms "A -6 -GUA -N1 " and "A -7 -GUA -C5 " only 0.01 A apart NBONDS: found 13212 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13365 intra-atom interactions NBONDS: found 13446 intra-atom interactions NBONDS: found 13505 intra-atom interactions NBONDS: found 13580 intra-atom interactions NBONDS: found 13636 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31607.223 E(kin)=6778.992 temperature=3359.275 | | Etotal =24828.231 grad(E)=142.603 E(BOND)=3245.275 E(ANGL)=7204.173 | | E(DIHE)=0.000 E(IMPR)=1911.509 E(VDW )=124.795 E(CDIH)=2252.976 | | E(NOE )=9796.328 E(PLAN)=293.176 | ------------------------------------------------------------------------------- NBONDS: found 13721 intra-atom interactions NBONDS: found 13901 intra-atom interactions NBONDS: found 14059 intra-atom interactions NBONDS: found 14147 intra-atom interactions NBONDS: found 14230 intra-atom interactions NBONDS: found 14330 intra-atom interactions NBONDS: found 14422 intra-atom interactions NBONDS: found 14578 intra-atom interactions NBONDS: found 14676 intra-atom interactions NBONDS: found 14718 intra-atom interactions NBONDS: found 14741 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28992.534 E(kin)=6452.726 temperature=3197.597 | | Etotal =22539.808 grad(E)=130.308 E(BOND)=2844.459 E(ANGL)=6575.360 | | E(DIHE)=0.000 E(IMPR)=2364.575 E(VDW )=143.226 E(CDIH)=1767.549 | | E(NOE )=8455.601 E(PLAN)=389.038 | ------------------------------------------------------------------------------- NBONDS: found 14841 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 15063 intra-atom interactions NBONDS: found 15160 intra-atom interactions NBONDS: found 15155 intra-atom interactions NBONDS: found 15237 intra-atom interactions NBONDS: found 15289 intra-atom interactions NBONDS: found 15360 intra-atom interactions NBONDS: found 15444 intra-atom interactions NBONDS: found 15455 intra-atom interactions NBONDS: found 15528 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27742.477 E(kin)=6331.044 temperature=3137.298 | | Etotal =21411.434 grad(E)=119.381 E(BOND)=2872.751 E(ANGL)=5548.347 | | E(DIHE)=0.000 E(IMPR)=2130.233 E(VDW )=147.598 E(CDIH)=1702.733 | | E(NOE )=8656.132 E(PLAN)=353.639 | ------------------------------------------------------------------------------- NBONDS: found 15528 intra-atom interactions NBONDS: found 15559 intra-atom interactions NBONDS: found 15583 intra-atom interactions NBONDS: found 15667 intra-atom interactions NBONDS: found 15799 intra-atom interactions NBONDS: found 15880 intra-atom interactions NBONDS: found 15967 intra-atom interactions NBONDS: found 16074 intra-atom interactions NBONDS: found 16093 intra-atom interactions NBONDS: found 16151 intra-atom interactions NBONDS: found 16198 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27320.899 E(kin)=6237.001 temperature=3090.696 | | Etotal =21083.898 grad(E)=112.401 E(BOND)=2285.416 E(ANGL)=6183.428 | | E(DIHE)=0.000 E(IMPR)=2003.669 E(VDW )=167.237 E(CDIH)=1505.697 | | E(NOE )=8676.903 E(PLAN)=261.548 | ------------------------------------------------------------------------------- NBONDS: found 16230 intra-atom interactions NBONDS: found 16260 intra-atom interactions NBONDS: found 16338 intra-atom interactions NBONDS: found 16354 intra-atom interactions NBONDS: found 16422 intra-atom interactions NBONDS: found 16399 intra-atom interactions NBONDS: found 16452 intra-atom interactions NBONDS: found 16471 intra-atom interactions NBONDS: found 16438 intra-atom interactions NBONDS: found 16532 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27630.208 E(kin)=6095.961 temperature=3020.805 | | Etotal =21534.247 grad(E)=122.073 E(BOND)=3049.325 E(ANGL)=5930.452 | | E(DIHE)=0.000 E(IMPR)=2379.079 E(VDW )=174.236 E(CDIH)=1217.228 | | E(NOE )=8498.986 E(PLAN)=284.941 | ------------------------------------------------------------------------------- NBONDS: found 16519 intra-atom interactions NBONDS: found 16638 intra-atom interactions NBONDS: found 16756 intra-atom interactions NBONDS: found 16828 intra-atom interactions NBONDS: found 16911 intra-atom interactions NBONDS: found 17029 intra-atom interactions NBONDS: found 17162 intra-atom interactions NBONDS: found 17268 intra-atom interactions NBONDS: found 17309 intra-atom interactions NBONDS: found 17377 intra-atom interactions NBONDS: found 17407 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27628.062 E(kin)=6403.062 temperature=3172.986 | | Etotal =21225.000 grad(E)=119.066 E(BOND)=2508.467 E(ANGL)=5929.051 | | E(DIHE)=0.000 E(IMPR)=2400.632 E(VDW )=187.079 E(CDIH)=1394.233 | | E(NOE )=8578.997 E(PLAN)=226.542 | ------------------------------------------------------------------------------- NBONDS: found 17395 intra-atom interactions NBONDS: found 17410 intra-atom interactions NBONDS: found 17428 intra-atom interactions NBONDS: found 17395 intra-atom interactions NBONDS: found 17361 intra-atom interactions NBONDS: found 17364 intra-atom interactions NBONDS: found 17361 intra-atom interactions NBONDS: found 17377 intra-atom interactions NBONDS: found 17305 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27463.654 E(kin)=6039.492 temperature=2992.822 | | Etotal =21424.162 grad(E)=129.401 E(BOND)=2722.162 E(ANGL)=5707.641 | | E(DIHE)=0.000 E(IMPR)=2658.715 E(VDW )=177.899 E(CDIH)=1490.830 | | E(NOE )=8276.994 E(PLAN)=389.922 | ------------------------------------------------------------------------------- NBONDS: found 17309 intra-atom interactions NBONDS: found 17380 intra-atom interactions NBONDS: found 17290 intra-atom interactions NBONDS: found 17249 intra-atom interactions NBONDS: found 17232 intra-atom interactions NBONDS: found 17168 intra-atom interactions NBONDS: found 17122 intra-atom interactions NBONDS: found 17166 intra-atom interactions NBONDS: found 17209 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=26845.005 E(kin)=5991.918 temperature=2969.247 | | Etotal =20853.087 grad(E)=129.539 E(BOND)=2738.892 E(ANGL)=5902.643 | | E(DIHE)=0.000 E(IMPR)=2286.989 E(VDW )=171.082 E(CDIH)=1349.406 | | E(NOE )=8064.421 E(PLAN)=339.655 | ------------------------------------------------------------------------------- NBONDS: found 17247 intra-atom interactions NBONDS: found 17269 intra-atom interactions NBONDS: found 17274 intra-atom interactions NBONDS: found 17317 intra-atom interactions NBONDS: found 17314 intra-atom interactions NBONDS: found 17346 intra-atom interactions NBONDS: found 17351 intra-atom interactions NBONDS: found 17292 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=26702.787 E(kin)=6065.521 temperature=3005.720 | | Etotal =20637.266 grad(E)=129.197 E(BOND)=2642.171 E(ANGL)=5903.886 | | E(DIHE)=0.000 E(IMPR)=2259.368 E(VDW )=184.004 E(CDIH)=1352.035 | | E(NOE )=8012.778 E(PLAN)=283.023 | ------------------------------------------------------------------------------- NBONDS: found 17290 intra-atom interactions NBONDS: found 17347 intra-atom interactions NBONDS: found 17399 intra-atom interactions NBONDS: found 17420 intra-atom interactions NBONDS: found 17424 intra-atom interactions NBONDS: found 17430 intra-atom interactions NBONDS: found 17469 intra-atom interactions NBONDS: found 17442 intra-atom interactions NBONDS: found 17462 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=26420.567 E(kin)=6306.978 temperature=3125.373 | | Etotal =20113.589 grad(E)=118.210 E(BOND)=2421.866 E(ANGL)=5810.303 | | E(DIHE)=0.000 E(IMPR)=1658.012 E(VDW )=197.954 E(CDIH)=1371.188 | | E(NOE )=8362.038 E(PLAN)=292.227 | ------------------------------------------------------------------------------- NBONDS: found 17475 intra-atom interactions NBONDS: found 17514 intra-atom interactions NBONDS: found 17572 intra-atom interactions NBONDS: found 17664 intra-atom interactions NBONDS: found 17694 intra-atom interactions NBONDS: found 17728 intra-atom interactions NBONDS: found 17804 intra-atom interactions NBONDS: found 17811 intra-atom interactions NBONDS: found 17832 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=26509.577 E(kin)=5956.887 temperature=2951.888 | | Etotal =20552.690 grad(E)=121.664 E(BOND)=2461.262 E(ANGL)=5770.683 | | E(DIHE)=0.000 E(IMPR)=1785.815 E(VDW )=202.651 E(CDIH)=1358.507 | | E(NOE )=8628.411 E(PLAN)=345.360 | ------------------------------------------------------------------------------- NBONDS: found 17851 intra-atom interactions NBONDS: found 17865 intra-atom interactions NBONDS: found 17942 intra-atom interactions NBONDS: found 17975 intra-atom interactions NBONDS: found 17970 intra-atom interactions NBONDS: found 17926 intra-atom interactions NBONDS: found 17861 intra-atom interactions NBONDS: found 17798 intra-atom interactions NBONDS: found 17821 intra-atom interactions NBONDS: found 17794 intra-atom interactions NBONDS: found 17784 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=26871.039 E(kin)=6332.826 temperature=3138.181 | | Etotal =20538.213 grad(E)=139.426 E(BOND)=2564.920 E(ANGL)=5976.608 | | E(DIHE)=0.000 E(IMPR)=1671.630 E(VDW )=201.737 E(CDIH)=1370.603 | | E(NOE )=8483.999 E(PLAN)=268.717 | ------------------------------------------------------------------------------- NBONDS: found 17701 intra-atom interactions NBONDS: found 17690 intra-atom interactions NBONDS: found 17668 intra-atom interactions NBONDS: found 17656 intra-atom interactions NBONDS: found 17616 intra-atom interactions NBONDS: found 17593 intra-atom interactions NBONDS: found 17601 intra-atom interactions NBONDS: found 17619 intra-atom interactions NBONDS: found 17573 intra-atom interactions NBONDS: found 17507 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=26128.692 E(kin)=6269.210 temperature=3106.657 | | Etotal =19859.482 grad(E)=126.636 E(BOND)=2843.852 E(ANGL)=5623.613 | | E(DIHE)=0.000 E(IMPR)=1489.594 E(VDW )=199.196 E(CDIH)=1244.311 | | E(NOE )=8191.158 E(PLAN)=267.758 | ------------------------------------------------------------------------------- NBONDS: found 17412 intra-atom interactions NBONDS: found 17403 intra-atom interactions NBONDS: found 17382 intra-atom interactions NBONDS: found 17328 intra-atom interactions NBONDS: found 17271 intra-atom interactions NBONDS: found 17136 intra-atom interactions NBONDS: found 17042 intra-atom interactions NBONDS: found 16949 intra-atom interactions NBONDS: found 16855 intra-atom interactions NBONDS: found 16837 intra-atom interactions NBONDS: found 16680 intra-atom interactions NBONDS: found 16509 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=25946.548 E(kin)=6168.310 temperature=3056.656 | | Etotal =19778.238 grad(E)=131.043 E(BOND)=2419.806 E(ANGL)=5866.869 | | E(DIHE)=0.000 E(IMPR)=1526.880 E(VDW )=178.205 E(CDIH)=1303.171 | | E(NOE )=8290.371 E(PLAN)=192.936 | ------------------------------------------------------------------------------- NBONDS: found 16375 intra-atom interactions NBONDS: found 16254 intra-atom interactions NBONDS: found 16105 intra-atom interactions NBONDS: found 15987 intra-atom interactions NBONDS: found 15833 intra-atom interactions NBONDS: found 15816 intra-atom interactions NBONDS: found 15745 intra-atom interactions NBONDS: found 15718 intra-atom interactions NBONDS: found 15689 intra-atom interactions NBONDS: found 15616 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=26049.786 E(kin)=5645.034 temperature=2797.351 | | Etotal =20404.752 grad(E)=135.226 E(BOND)=2747.484 E(ANGL)=5544.003 | | E(DIHE)=0.000 E(IMPR)=1267.072 E(VDW )=160.325 E(CDIH)=1382.213 | | E(NOE )=9091.652 E(PLAN)=212.003 | ------------------------------------------------------------------------------- NBONDS: found 15649 intra-atom interactions NBONDS: found 15706 intra-atom interactions NBONDS: found 15674 intra-atom interactions NBONDS: found 15679 intra-atom interactions NBONDS: found 15717 intra-atom interactions NBONDS: found 15689 intra-atom interactions NBONDS: found 15743 intra-atom interactions NBONDS: found 15780 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=25992.842 E(kin)=6122.408 temperature=3033.910 | | Etotal =19870.434 grad(E)=131.120 E(BOND)=2820.600 E(ANGL)=5502.925 | | E(DIHE)=0.000 E(IMPR)=1409.699 E(VDW )=161.072 E(CDIH)=993.384 | | E(NOE )=8738.620 E(PLAN)=244.133 | ------------------------------------------------------------------------------- NBONDS: found 15854 intra-atom interactions NBONDS: found 15943 intra-atom interactions NBONDS: found 16039 intra-atom interactions NBONDS: found 16103 intra-atom interactions NBONDS: found 16190 intra-atom interactions NBONDS: found 16245 intra-atom interactions NBONDS: found 16327 intra-atom interactions NBONDS: found 16396 intra-atom interactions NBONDS: found 16425 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=25644.555 E(kin)=6000.446 temperature=2973.473 | | Etotal =19644.109 grad(E)=132.625 E(BOND)=2422.723 E(ANGL)=5284.574 | | E(DIHE)=0.000 E(IMPR)=1708.506 E(VDW )=165.755 E(CDIH)=1135.011 | | E(NOE )=8637.806 E(PLAN)=289.733 | ------------------------------------------------------------------------------- NBONDS: found 16356 intra-atom interactions NBONDS: found 16382 intra-atom interactions NBONDS: found 16390 intra-atom interactions NBONDS: found 16446 intra-atom interactions NBONDS: found 16448 intra-atom interactions NBONDS: found 16497 intra-atom interactions NBONDS: found 16447 intra-atom interactions NBONDS: found 16385 intra-atom interactions NBONDS: found 16359 intra-atom interactions NBONDS: found 16433 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=25703.044 E(kin)=6085.536 temperature=3015.639 | | Etotal =19617.508 grad(E)=128.062 E(BOND)=2448.636 E(ANGL)=5656.110 | | E(DIHE)=0.000 E(IMPR)=1333.507 E(VDW )=167.394 E(CDIH)=1075.010 | | E(NOE )=8577.150 E(PLAN)=359.701 | ------------------------------------------------------------------------------- NBONDS: found 16508 intra-atom interactions NBONDS: found 16540 intra-atom interactions NBONDS: found 16636 intra-atom interactions NBONDS: found 16721 intra-atom interactions NBONDS: found 16795 intra-atom interactions NBONDS: found 16929 intra-atom interactions NBONDS: found 17043 intra-atom interactions NBONDS: found 17109 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=25872.784 E(kin)=6256.762 temperature=3100.488 | | Etotal =19616.022 grad(E)=132.477 E(BOND)=2389.811 E(ANGL)=5965.157 | | E(DIHE)=0.000 E(IMPR)=1487.065 E(VDW )=179.060 E(CDIH)=1064.023 | | E(NOE )=8213.411 E(PLAN)=317.495 | ------------------------------------------------------------------------------- NBONDS: found 17182 intra-atom interactions NBONDS: found 17202 intra-atom interactions NBONDS: found 17276 intra-atom interactions NBONDS: found 17365 intra-atom interactions NBONDS: found 17374 intra-atom interactions NBONDS: found 17409 intra-atom interactions NBONDS: found 17349 intra-atom interactions NBONDS: found 17424 intra-atom interactions NBONDS: found 17476 intra-atom interactions NBONDS: found 17501 intra-atom interactions NBONDS: found 17601 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=26189.037 E(kin)=6700.345 temperature=3320.302 | | Etotal =19488.692 grad(E)=128.075 E(BOND)=2629.458 E(ANGL)=5595.557 | | E(DIHE)=0.000 E(IMPR)=1423.427 E(VDW )=192.664 E(CDIH)=1074.997 | | E(NOE )=8225.826 E(PLAN)=346.763 | ------------------------------------------------------------------------------- NBONDS: found 17636 intra-atom interactions NBONDS: found 17685 intra-atom interactions NBONDS: found 17689 intra-atom interactions NBONDS: found 17632 intra-atom interactions NBONDS: found 17681 intra-atom interactions NBONDS: found 17719 intra-atom interactions NBONDS: found 17733 intra-atom interactions NBONDS: found 17713 intra-atom interactions NBONDS: found 17720 intra-atom interactions NBONDS: found 17720 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=25948.780 E(kin)=6111.147 temperature=3028.330 | | Etotal =19837.633 grad(E)=134.346 E(BOND)=2704.709 E(ANGL)=5689.608 | | E(DIHE)=0.000 E(IMPR)=1293.354 E(VDW )=187.600 E(CDIH)=1107.009 | | E(NOE )=8571.771 E(PLAN)=283.582 | ------------------------------------------------------------------------------- NBONDS: found 17692 intra-atom interactions NBONDS: found 17694 intra-atom interactions NBONDS: found 17586 intra-atom interactions NBONDS: found 17628 intra-atom interactions NBONDS: found 17623 intra-atom interactions NBONDS: found 17633 intra-atom interactions NBONDS: found 17664 intra-atom interactions NBONDS: found 17636 intra-atom interactions NBONDS: found 17699 intra-atom interactions NBONDS: found 17715 intra-atom interactions NBONDS: found 17752 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=26140.050 E(kin)=6068.395 temperature=3007.145 | | Etotal =20071.655 grad(E)=139.958 E(BOND)=2701.151 E(ANGL)=5784.768 | | E(DIHE)=0.000 E(IMPR)=1637.597 E(VDW )=188.847 E(CDIH)=1137.010 | | E(NOE )=8350.915 E(PLAN)=271.368 | ------------------------------------------------------------------------------- NBONDS: found 17766 intra-atom interactions NBONDS: found 17854 intra-atom interactions NBONDS: found 17881 intra-atom interactions NBONDS: found 17914 intra-atom interactions NBONDS: found 17970 intra-atom interactions NBONDS: found 18050 intra-atom interactions NBONDS: found 18063 intra-atom interactions NBONDS: found 18074 intra-atom interactions NBONDS: found 18117 intra-atom interactions NBONDS: found 18150 intra-atom interactions NBONDS: found 18184 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=26294.939 E(kin)=6549.700 temperature=3245.651 | | Etotal =19745.239 grad(E)=131.953 E(BOND)=2677.755 E(ANGL)=5794.133 | | E(DIHE)=0.000 E(IMPR)=1608.150 E(VDW )=198.496 E(CDIH)=1132.969 | | E(NOE )=8042.542 E(PLAN)=291.194 | ------------------------------------------------------------------------------- NBONDS: found 18155 intra-atom interactions NBONDS: found 18230 intra-atom interactions NBONDS: found 18303 intra-atom interactions NBONDS: found 18335 intra-atom interactions NBONDS: found 18344 intra-atom interactions NBONDS: found 18348 intra-atom interactions NBONDS: found 18368 intra-atom interactions NBONDS: found 18323 intra-atom interactions NBONDS: found 18322 intra-atom interactions NBONDS: found 18269 intra-atom interactions NBONDS: found 18247 intra-atom interactions NBONDS: found 18176 intra-atom interactions NBONDS: found 18136 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=26675.888 E(kin)=6495.921 temperature=3219.001 | | Etotal =20179.968 grad(E)=147.359 E(BOND)=2809.387 E(ANGL)=6132.313 | | E(DIHE)=0.000 E(IMPR)=1588.186 E(VDW )=197.898 E(CDIH)=1250.860 | | E(NOE )=7925.831 E(PLAN)=275.492 | ------------------------------------------------------------------------------- NBONDS: found 18105 intra-atom interactions NBONDS: found 18105 intra-atom interactions NBONDS: found 18079 intra-atom interactions NBONDS: found 18146 intra-atom interactions NBONDS: found 18211 intra-atom interactions NBONDS: found 18190 intra-atom interactions NBONDS: found 18221 intra-atom interactions NBONDS: found 18140 intra-atom interactions NBONDS: found 18181 intra-atom interactions NBONDS: found 18155 intra-atom interactions NBONDS: found 18222 intra-atom interactions NBONDS: found 18230 intra-atom interactions NBONDS: found 18201 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=25907.415 E(kin)=6325.178 temperature=3134.391 | | Etotal =19582.237 grad(E)=129.084 E(BOND)=2770.465 E(ANGL)=5685.481 | | E(DIHE)=0.000 E(IMPR)=1324.784 E(VDW )=193.183 E(CDIH)=1115.590 | | E(NOE )=8250.730 E(PLAN)=242.003 | ------------------------------------------------------------------------------- NBONDS: found 18233 intra-atom interactions NBONDS: found 18224 intra-atom interactions NBONDS: found 18213 intra-atom interactions NBONDS: found 18197 intra-atom interactions NBONDS: found 18133 intra-atom interactions NBONDS: found 18131 intra-atom interactions NBONDS: found 18152 intra-atom interactions NBONDS: found 18090 intra-atom interactions NBONDS: found 18117 intra-atom interactions NBONDS: found 18066 intra-atom interactions NBONDS: found 18146 intra-atom interactions NBONDS: found 18183 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=25966.151 E(kin)=6013.633 temperature=2980.008 | | Etotal =19952.518 grad(E)=137.519 E(BOND)=2720.103 E(ANGL)=6257.397 | | E(DIHE)=0.000 E(IMPR)=1422.077 E(VDW )=185.849 E(CDIH)=1151.160 | | E(NOE )=7933.171 E(PLAN)=282.762 | ------------------------------------------------------------------------------- NBONDS: found 18177 intra-atom interactions NBONDS: found 18165 intra-atom interactions NBONDS: found 18152 intra-atom interactions NBONDS: found 18199 intra-atom interactions NBONDS: found 18225 intra-atom interactions NBONDS: found 18264 intra-atom interactions NBONDS: found 18286 intra-atom interactions NBONDS: found 18321 intra-atom interactions NBONDS: found 18300 intra-atom interactions NBONDS: found 18371 intra-atom interactions NBONDS: found 18377 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=25977.134 E(kin)=6100.714 temperature=3023.160 | | Etotal =19876.420 grad(E)=141.536 E(BOND)=2859.565 E(ANGL)=6229.423 | | E(DIHE)=0.000 E(IMPR)=1399.086 E(VDW )=198.963 E(CDIH)=1052.185 | | E(NOE )=7862.513 E(PLAN)=274.685 | ------------------------------------------------------------------------------- NBONDS: found 18429 intra-atom interactions NBONDS: found 18439 intra-atom interactions NBONDS: found 18562 intra-atom interactions NBONDS: found 18599 intra-atom interactions NBONDS: found 18666 intra-atom interactions NBONDS: found 18717 intra-atom interactions NBONDS: found 18788 intra-atom interactions NBONDS: found 18858 intra-atom interactions NBONDS: found 18879 intra-atom interactions NBONDS: found 18903 intra-atom interactions NBONDS: found 18939 intra-atom interactions NBONDS: found 18972 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=25890.762 E(kin)=6220.755 temperature=3082.646 | | Etotal =19670.007 grad(E)=137.356 E(BOND)=2747.025 E(ANGL)=5950.711 | | E(DIHE)=0.000 E(IMPR)=1491.274 E(VDW )=207.396 E(CDIH)=1127.736 | | E(NOE )=7855.032 E(PLAN)=290.833 | ------------------------------------------------------------------------------- NBONDS: found 18996 intra-atom interactions NBONDS: found 19022 intra-atom interactions NBONDS: found 19071 intra-atom interactions NBONDS: found 19133 intra-atom interactions NBONDS: found 19162 intra-atom interactions NBONDS: found 19112 intra-atom interactions NBONDS: found 19108 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19074 intra-atom interactions NBONDS: found 19070 intra-atom interactions NBONDS: found 19026 intra-atom interactions NBONDS: found 19003 intra-atom interactions NBONDS: found 18981 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=26419.852 E(kin)=6633.429 temperature=3287.143 | | Etotal =19786.423 grad(E)=137.544 E(BOND)=2614.073 E(ANGL)=6222.157 | | E(DIHE)=0.000 E(IMPR)=1457.063 E(VDW )=213.937 E(CDIH)=1084.286 | | E(NOE )=7848.261 E(PLAN)=346.644 | ------------------------------------------------------------------------------- NBONDS: found 18989 intra-atom interactions NBONDS: found 18978 intra-atom interactions NBONDS: found 18965 intra-atom interactions NBONDS: found 18967 intra-atom interactions NBONDS: found 18986 intra-atom interactions NBONDS: found 18948 intra-atom interactions NBONDS: found 18943 intra-atom interactions NBONDS: found 18909 intra-atom interactions NBONDS: found 18899 intra-atom interactions NBONDS: found 18937 intra-atom interactions NBONDS: found 18927 intra-atom interactions NBONDS: found 18900 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=26316.044 E(kin)=6076.011 temperature=3010.918 | | Etotal =20240.033 grad(E)=167.738 E(BOND)=2928.009 E(ANGL)=6472.014 | | E(DIHE)=0.000 E(IMPR)=1556.255 E(VDW )=210.902 E(CDIH)=1078.763 | | E(NOE )=7743.085 E(PLAN)=251.005 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00001 velocity [A/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] : -0.00002 0.00000 -0.00001 velocity [A/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] : -0.00002 0.00000 -0.00001 velocity [A/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 18907 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=42750.463 E(kin)=6076.011 temperature=3010.918 | | Etotal =36674.452 grad(E)=415.209 E(BOND)=7320.023 E(ANGL)=16180.036 | | E(DIHE)=0.000 E(IMPR)=3890.638 E(VDW )=210.902 E(CDIH)=1078.763 | | E(NOE )=7743.085 E(PLAN)=251.005 | ------------------------------------------------------------------------------- NBONDS: found 18905 intra-atom interactions NBONDS: found 18954 intra-atom interactions NBONDS: found 18911 intra-atom interactions NBONDS: found 18891 intra-atom interactions NBONDS: found 18882 intra-atom interactions NBONDS: found 18885 intra-atom interactions NBONDS: found 18871 intra-atom interactions NBONDS: found 18872 intra-atom interactions NBONDS: found 18921 intra-atom interactions NBONDS: found 18979 intra-atom interactions NBONDS: found 19072 intra-atom interactions NBONDS: found 19064 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33688.665 E(kin)=6779.393 temperature=3359.474 | | Etotal =26909.272 grad(E)=255.197 E(BOND)=3343.158 E(ANGL)=9300.205 | | E(DIHE)=0.000 E(IMPR)=1671.043 E(VDW )=211.563 E(CDIH)=1309.217 | | E(NOE )=10706.308 E(PLAN)=367.778 | ------------------------------------------------------------------------------- NBONDS: found 19010 intra-atom interactions NBONDS: found 19094 intra-atom interactions NBONDS: found 19132 intra-atom interactions NBONDS: found 19097 intra-atom interactions NBONDS: found 19015 intra-atom interactions NBONDS: found 19056 intra-atom interactions NBONDS: found 19113 intra-atom interactions NBONDS: found 19136 intra-atom interactions NBONDS: found 19117 intra-atom interactions NBONDS: found 19067 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31893.189 E(kin)=5833.397 temperature=2890.693 | | Etotal =26059.792 grad(E)=229.849 E(BOND)=2864.164 E(ANGL)=8553.553 | | E(DIHE)=0.000 E(IMPR)=1726.848 E(VDW )=210.420 E(CDIH)=1352.540 | | E(NOE )=11005.730 E(PLAN)=346.538 | ------------------------------------------------------------------------------- NBONDS: found 19055 intra-atom interactions NBONDS: found 19017 intra-atom interactions NBONDS: found 18993 intra-atom interactions NBONDS: found 19035 intra-atom interactions NBONDS: found 19050 intra-atom interactions NBONDS: found 19012 intra-atom interactions NBONDS: found 18996 intra-atom interactions NBONDS: found 18861 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31902.088 E(kin)=6202.652 temperature=3073.674 | | Etotal =25699.436 grad(E)=208.224 E(BOND)=2700.364 E(ANGL)=8356.784 | | E(DIHE)=0.000 E(IMPR)=1384.793 E(VDW )=207.860 E(CDIH)=1253.794 | | E(NOE )=11464.780 E(PLAN)=331.061 | ------------------------------------------------------------------------------- NBONDS: found 18810 intra-atom interactions NBONDS: found 18817 intra-atom interactions NBONDS: found 18810 intra-atom interactions NBONDS: found 18835 intra-atom interactions NBONDS: found 18861 intra-atom interactions NBONDS: found 18838 intra-atom interactions NBONDS: found 18819 intra-atom interactions NBONDS: found 18823 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31662.991 E(kin)=5972.345 temperature=2959.548 | | Etotal =25690.646 grad(E)=211.632 E(BOND)=2682.620 E(ANGL)=8364.449 | | E(DIHE)=0.000 E(IMPR)=1638.672 E(VDW )=209.884 E(CDIH)=1295.191 | | E(NOE )=11166.772 E(PLAN)=333.057 | ------------------------------------------------------------------------------- NBONDS: found 18810 intra-atom interactions NBONDS: found 18866 intra-atom interactions NBONDS: found 18810 intra-atom interactions NBONDS: found 18743 intra-atom interactions NBONDS: found 18741 intra-atom interactions NBONDS: found 18750 intra-atom interactions NBONDS: found 18813 intra-atom interactions NBONDS: found 18880 intra-atom interactions NBONDS: found 18816 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31619.391 E(kin)=6230.594 temperature=3087.521 | | Etotal =25388.796 grad(E)=212.860 E(BOND)=2642.287 E(ANGL)=8211.798 | | E(DIHE)=0.000 E(IMPR)=1572.433 E(VDW )=212.035 E(CDIH)=1393.117 | | E(NOE )=10970.095 E(PLAN)=387.030 | ------------------------------------------------------------------------------- NBONDS: found 18773 intra-atom interactions NBONDS: found 18725 intra-atom interactions NBONDS: found 18683 intra-atom interactions NBONDS: found 18632 intra-atom interactions NBONDS: found 18609 intra-atom interactions NBONDS: found 18612 intra-atom interactions NBONDS: found 18628 intra-atom interactions NBONDS: found 18666 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31640.087 E(kin)=6166.404 temperature=3055.712 | | Etotal =25473.683 grad(E)=211.832 E(BOND)=2847.296 E(ANGL)=7958.927 | | E(DIHE)=0.000 E(IMPR)=1489.845 E(VDW )=206.674 E(CDIH)=1419.536 | | E(NOE )=11156.164 E(PLAN)=395.241 | ------------------------------------------------------------------------------- NBONDS: found 18659 intra-atom interactions NBONDS: found 18595 intra-atom interactions NBONDS: found 18557 intra-atom interactions NBONDS: found 18499 intra-atom interactions NBONDS: found 18345 intra-atom interactions NBONDS: found 18184 intra-atom interactions NBONDS: found 18135 intra-atom interactions NBONDS: found 18120 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31346.637 E(kin)=6035.877 temperature=2991.030 | | Etotal =25310.761 grad(E)=212.517 E(BOND)=2569.702 E(ANGL)=8188.414 | | E(DIHE)=0.000 E(IMPR)=1902.471 E(VDW )=198.168 E(CDIH)=1136.621 | | E(NOE )=10937.951 E(PLAN)=377.434 | ------------------------------------------------------------------------------- NBONDS: found 18056 intra-atom interactions NBONDS: found 18006 intra-atom interactions NBONDS: found 17924 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 0.00000 -0.00001 velocity [A/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 17:52:15 created by user: COOR>ATOM 1 P GUA 1 13.560 3.426 7.394 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.371 3.909 6.809 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 = 2.7046 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6883 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9999 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8710 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9209 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3981 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0075 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3429 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8967 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0687 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7511 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1795 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2829 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9838 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3717 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8966 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6909 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8245 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4425 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1208 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6083 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 15381 intra-atom interactions NBONDS: found 15446 intra-atom interactions NBONDS: found 15519 intra-atom interactions NBONDS: found 15612 intra-atom interactions NBONDS: found 15688 intra-atom interactions NBONDS: found 15741 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =111978.745 grad(E)=301.138 E(BOND)=13080.632 E(VDW )=13120.697 | | E(CDIH)=4069.716 E(NOE )=81048.631 E(PLAN)=659.070 | ------------------------------------------------------------------------------- NBONDS: found 15836 intra-atom interactions NBONDS: found 15816 intra-atom interactions NBONDS: found 15770 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =63183.871 grad(E)=159.465 E(BOND)=4141.060 E(VDW )=9333.343 | | E(CDIH)=2924.112 E(NOE )=46324.611 E(PLAN)=460.744 | ------------------------------------------------------------------------------- NBONDS: found 15746 intra-atom interactions NBONDS: found 15677 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =43526.188 grad(E)=165.581 E(BOND)=3251.780 E(VDW )=5849.897 | | E(CDIH)=2045.179 E(NOE )=32088.324 E(PLAN)=291.009 | ------------------------------------------------------------------------------- NBONDS: found 15512 intra-atom interactions NBONDS: found 15400 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =33791.686 grad(E)=82.544 E(BOND)=1412.021 E(VDW )=3976.460 | | E(CDIH)=1658.331 E(NOE )=26467.279 E(PLAN)=277.596 | ------------------------------------------------------------------------------- NBONDS: found 15299 intra-atom interactions NBONDS: found 15150 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =28035.558 grad(E)=85.032 E(BOND)=1246.173 E(VDW )=2975.551 | | E(CDIH)=1582.664 E(NOE )=21933.004 E(PLAN)=298.167 | ------------------------------------------------------------------------------- NBONDS: found 15034 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =23714.548 grad(E)=71.933 E(BOND)=779.008 E(VDW )=2303.279 | | E(CDIH)=1573.746 E(NOE )=18752.973 E(PLAN)=305.543 | ------------------------------------------------------------------------------- NBONDS: found 14901 intra-atom interactions NBONDS: found 14752 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =20770.295 grad(E)=61.447 E(BOND)=733.083 E(VDW )=1976.319 | | E(CDIH)=1473.941 E(NOE )=16278.431 E(PLAN)=308.520 | ------------------------------------------------------------------------------- NBONDS: found 14674 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =18854.200 grad(E)=48.034 E(BOND)=535.866 E(VDW )=1799.453 | | E(CDIH)=1255.365 E(NOE )=14970.169 E(PLAN)=293.346 | ------------------------------------------------------------------------------- NBONDS: found 14400 intra-atom interactions NBONDS: found 14595 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =17851.678 grad(E)=60.903 E(BOND)=513.315 E(VDW )=1654.177 | | E(CDIH)=1274.066 E(NOE )=14121.830 E(PLAN)=288.290 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =16356.607 grad(E)=39.059 E(BOND)=440.431 E(VDW )=1482.703 | | E(CDIH)=894.219 E(NOE )=13254.149 E(PLAN)=285.105 | ------------------------------------------------------------------------------- NBONDS: found 14463 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =15425.783 grad(E)=33.612 E(BOND)=331.809 E(VDW )=1258.523 | | E(CDIH)=885.509 E(NOE )=12672.303 E(PLAN)=277.639 | ------------------------------------------------------------------------------- NBONDS: found 14287 intra-atom interactions NBONDS: found 14399 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =14615.845 grad(E)=30.609 E(BOND)=358.060 E(VDW )=1087.492 | | E(CDIH)=756.953 E(NOE )=12152.829 E(PLAN)=260.510 | ------------------------------------------------------------------------------- NBONDS: found 14362 intra-atom interactions NBONDS: found 14181 intra-atom interactions NBONDS: found 14327 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14003.377 grad(E)=35.879 E(BOND)=349.955 E(VDW )=1015.766 | | E(CDIH)=856.042 E(NOE )=11523.653 E(PLAN)=257.961 | ------------------------------------------------------------------------------- NBONDS: found 14253 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =12843.916 grad(E)=31.416 E(BOND)=326.097 E(VDW )=924.021 | | E(CDIH)=661.175 E(NOE )=10667.862 E(PLAN)=264.759 | ------------------------------------------------------------------------------- NBONDS: found 14168 intra-atom interactions NBONDS: found 14024 intra-atom interactions NBONDS: found 14151 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =12255.848 grad(E)=29.158 E(BOND)=276.806 E(VDW )=914.477 | | E(CDIH)=600.422 E(NOE )=10214.198 E(PLAN)=249.944 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =11812.593 grad(E)=16.047 E(BOND)=215.609 E(VDW )=864.483 | | E(CDIH)=589.408 E(NOE )=9923.398 E(PLAN)=219.696 | ------------------------------------------------------------------------------- NBONDS: found 14106 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =11400.903 grad(E)=30.684 E(BOND)=251.534 E(VDW )=829.516 | | E(CDIH)=551.220 E(NOE )=9582.604 E(PLAN)=186.028 | ------------------------------------------------------------------------------- NBONDS: found 14060 intra-atom interactions NBONDS: found 13994 intra-atom interactions NBONDS: found 14059 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =11168.473 grad(E)=35.138 E(BOND)=219.252 E(VDW )=878.079 | | E(CDIH)=671.601 E(NOE )=9242.571 E(PLAN)=156.970 | ------------------------------------------------------------------------------- NBONDS: found 13963 intra-atom interactions NBONDS: found 14061 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =10549.674 grad(E)=28.586 E(BOND)=220.831 E(VDW )=812.416 | | E(CDIH)=523.402 E(NOE )=8850.321 E(PLAN)=142.704 | ------------------------------------------------------------------------------- NBONDS: found 14008 intra-atom interactions NBONDS: found 13942 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =9912.106 grad(E)=27.194 E(BOND)=190.237 E(VDW )=678.601 | | E(CDIH)=531.397 E(NOE )=8374.253 E(PLAN)=137.618 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0000 ----------------------- | Etotal =9830.275 grad(E)=23.526 E(BOND)=197.639 E(VDW )=655.121 | | E(CDIH)=523.999 E(NOE )=8316.724 E(PLAN)=136.792 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0000 ----------------------- | Etotal =9830.222 grad(E)=23.527 E(BOND)=197.664 E(VDW )=655.101 | | E(CDIH)=523.995 E(NOE )=8316.671 E(PLAN)=136.791 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0000 ----------------------- | Etotal =9830.222 grad(E)=23.527 E(BOND)=197.664 E(VDW )=655.100 | | E(CDIH)=523.995 E(NOE )=8316.671 E(PLAN)=136.791 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0000 ----------------------- | Etotal =9857.357 grad(E)=26.610 E(BOND)=197.664 E(VDW )=655.100 | | E(CDIH)=551.130 E(NOE )=8316.671 E(PLAN)=136.791 | ------------------------------------------------------------------------------- %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 13948 intra-atom interactions NBONDS: found 13930 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =99344.578 grad(E)=325.871 E(BOND)=11621.679 E(ANGL)=71554.868 | | E(VDW )=2102.570 E(CDIH)=1730.056 E(NOE )=12068.052 E(PLAN)=267.354 | ------------------------------------------------------------------------------- NBONDS: found 13847 intra-atom interactions NBONDS: found 13828 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =64149.655 grad(E)=204.536 E(BOND)=4725.462 E(ANGL)=36925.497 | | E(VDW )=2895.492 E(CDIH)=2551.361 E(NOE )=16733.466 E(PLAN)=318.377 | ------------------------------------------------------------------------------- NBONDS: found 13821 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =52494.679 grad(E)=97.947 E(BOND)=2611.720 E(ANGL)=27902.190 | | E(VDW )=2634.552 E(CDIH)=2758.702 E(NOE )=16297.823 E(PLAN)=289.692 | ------------------------------------------------------------------------------- NBONDS: found 13748 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =46481.849 grad(E)=93.709 E(BOND)=1945.026 E(ANGL)=22008.051 | | E(VDW )=2503.875 E(CDIH)=2968.630 E(NOE )=16807.848 E(PLAN)=248.421 | ------------------------------------------------------------------------------- NBONDS: found 13638 intra-atom interactions NBONDS: found 13580 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =43026.315 grad(E)=62.862 E(BOND)=1703.604 E(ANGL)=19829.482 | | E(VDW )=2242.103 E(CDIH)=2880.251 E(NOE )=16133.050 E(PLAN)=237.826 | ------------------------------------------------------------------------------- NBONDS: found 13489 intra-atom interactions NBONDS: found 13392 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =40596.959 grad(E)=58.820 E(BOND)=1572.288 E(ANGL)=18436.702 | | E(VDW )=2102.687 E(CDIH)=2782.444 E(NOE )=15475.922 E(PLAN)=226.915 | ------------------------------------------------------------------------------- NBONDS: found 13273 intra-atom interactions NBONDS: found 13201 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =38854.779 grad(E)=53.487 E(BOND)=1525.017 E(ANGL)=17254.172 | | E(VDW )=2035.449 E(CDIH)=2695.126 E(NOE )=15102.529 E(PLAN)=242.487 | ------------------------------------------------------------------------------- NBONDS: found 13128 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =36976.412 grad(E)=53.233 E(BOND)=1413.927 E(ANGL)=16115.096 | | E(VDW )=1906.427 E(CDIH)=2578.385 E(NOE )=14700.848 E(PLAN)=261.730 | ------------------------------------------------------------------------------- NBONDS: found 13028 intra-atom interactions NBONDS: found 12956 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35225.562 grad(E)=57.942 E(BOND)=1443.106 E(ANGL)=14824.900 | | E(VDW )=1842.905 E(CDIH)=2494.892 E(NOE )=14338.360 E(PLAN)=281.400 | ------------------------------------------------------------------------------- NBONDS: found 12871 intra-atom interactions NBONDS: found 12852 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33475.922 grad(E)=49.596 E(BOND)=1303.648 E(ANGL)=13831.474 | | E(VDW )=1783.258 E(CDIH)=2463.171 E(NOE )=13815.523 E(PLAN)=278.847 | ------------------------------------------------------------------------------- NBONDS: found 12812 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =32010.821 grad(E)=45.477 E(BOND)=1316.957 E(ANGL)=13349.838 | | E(VDW )=1698.562 E(CDIH)=2268.880 E(NOE )=13107.233 E(PLAN)=269.350 | ------------------------------------------------------------------------------- NBONDS: found 12797 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =30701.742 grad(E)=44.149 E(BOND)=1160.980 E(ANGL)=12912.530 | | E(VDW )=1747.088 E(CDIH)=2132.427 E(NOE )=12488.051 E(PLAN)=260.666 | ------------------------------------------------------------------------------- NBONDS: found 12794 intra-atom interactions NBONDS: found 12745 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =29657.447 grad(E)=36.299 E(BOND)=1095.400 E(ANGL)=12591.890 | | E(VDW )=1784.538 E(CDIH)=2045.423 E(NOE )=11884.894 E(PLAN)=255.303 | ------------------------------------------------------------------------------- NBONDS: found 12713 intra-atom interactions NBONDS: found 12669 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =28193.549 grad(E)=64.910 E(BOND)=1117.059 E(ANGL)=12197.208 | | E(VDW )=1675.478 E(CDIH)=1962.850 E(NOE )=10994.633 E(PLAN)=246.320 | ------------------------------------------------------------------------------- NBONDS: found 12635 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =27225.720 grad(E)=39.231 E(BOND)=943.447 E(ANGL)=11980.393 | | E(VDW )=1629.237 E(CDIH)=1910.154 E(NOE )=10529.119 E(PLAN)=233.369 | ------------------------------------------------------------------------------- NBONDS: found 12548 intra-atom interactions NBONDS: found 12457 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =25574.505 grad(E)=54.738 E(BOND)=1175.226 E(ANGL)=10874.296 | | E(VDW )=1622.592 E(CDIH)=1851.259 E(NOE )=9836.291 E(PLAN)=214.842 | ------------------------------------------------------------------------------- NBONDS: found 12391 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =24497.447 grad(E)=57.726 E(BOND)=981.044 E(ANGL)=10511.551 | | E(VDW )=1528.703 E(CDIH)=1835.441 E(NOE )=9424.445 E(PLAN)=216.263 | ------------------------------------------------------------------------------- NBONDS: found 12335 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =23659.693 grad(E)=37.613 E(BOND)=858.121 E(ANGL)=10028.938 | | E(VDW )=1439.345 E(CDIH)=1802.377 E(NOE )=9318.007 E(PLAN)=212.905 | ------------------------------------------------------------------------------- NBONDS: found 12274 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =23063.692 grad(E)=37.555 E(BOND)=865.926 E(ANGL)=9650.801 | | E(VDW )=1272.175 E(CDIH)=1775.025 E(NOE )=9299.870 E(PLAN)=199.895 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =22538.430 grad(E)=35.768 E(BOND)=894.611 E(ANGL)=9331.988 | | E(VDW )=1133.056 E(CDIH)=1760.366 E(NOE )=9224.675 E(PLAN)=193.733 | ------------------------------------------------------------------------------- NBONDS: found 12196 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =21981.616 grad(E)=27.068 E(BOND)=884.750 E(ANGL)=8966.289 | | E(VDW )=1009.834 E(CDIH)=1750.591 E(NOE )=9185.436 E(PLAN)=184.716 | ------------------------------------------------------------------------------- NBONDS: found 12138 intra-atom interactions NBONDS: found 12082 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =21509.660 grad(E)=33.892 E(BOND)=833.622 E(ANGL)=8542.062 | | E(VDW )=1039.063 E(CDIH)=1740.836 E(NOE )=9168.274 E(PLAN)=185.802 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =21096.960 grad(E)=24.227 E(BOND)=817.377 E(ANGL)=8319.901 | | E(VDW )=1032.525 E(CDIH)=1731.758 E(NOE )=9011.838 E(PLAN)=183.560 | ------------------------------------------------------------------------------- NBONDS: found 12092 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =20653.348 grad(E)=26.338 E(BOND)=797.710 E(ANGL)=8277.969 | | E(VDW )=1010.907 E(CDIH)=1715.353 E(NOE )=8662.050 E(PLAN)=189.360 | ------------------------------------------------------------------------------- NBONDS: found 12054 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =20048.633 grad(E)=38.350 E(BOND)=811.530 E(ANGL)=8001.350 | | E(VDW )=909.339 E(CDIH)=1700.429 E(NOE )=8429.235 E(PLAN)=196.751 | ------------------------------------------------------------------------------- NBONDS: found 12042 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =19480.772 grad(E)=23.158 E(BOND)=742.015 E(ANGL)=7612.929 | | E(VDW )=909.265 E(CDIH)=1722.682 E(NOE )=8297.912 E(PLAN)=195.968 | ------------------------------------------------------------------------------- NBONDS: found 12015 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =19196.123 grad(E)=28.481 E(BOND)=754.771 E(ANGL)=7358.214 | | E(VDW )=910.728 E(CDIH)=1736.085 E(NOE )=8239.451 E(PLAN)=196.873 | ------------------------------------------------------------------------------- NBONDS: found 11958 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =18900.314 grad(E)=22.384 E(BOND)=713.227 E(ANGL)=7130.705 | | E(VDW )=901.444 E(CDIH)=1738.480 E(NOE )=8219.073 E(PLAN)=197.385 | ------------------------------------------------------------------------------- NBONDS: found 11912 intra-atom interactions NBONDS: found 11885 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =18281.391 grad(E)=35.835 E(BOND)=798.037 E(ANGL)=6404.932 | | E(VDW )=962.945 E(CDIH)=1734.492 E(NOE )=8180.798 E(PLAN)=200.187 | ------------------------------------------------------------------------------- NBONDS: found 11832 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =16855.303 grad(E)=53.394 E(BOND)=810.554 E(ANGL)=5090.402 | | E(VDW )=1046.597 E(CDIH)=1712.033 E(NOE )=7990.477 E(PLAN)=205.240 | ------------------------------------------------------------------------------- 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= 0.114324601E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/ps] : -0.21435 0.22525 0.09353 ang. mom. [amu A/ps] : 127510.63976 94982.28050 101275.58035 kin. ener. [Kcal/mol] : 8.52979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 11839 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23387.141 E(kin)=5779.185 temperature=2863.829 | | Etotal =17607.955 grad(E)=70.341 E(BOND)=81.055 E(ANGL)=509.040 | | E(DIHE)=0.000 E(IMPR)=6063.513 E(VDW )=1046.597 E(CDIH)=1712.033 | | E(NOE )=7990.477 E(PLAN)=205.240 | ------------------------------------------------------------------------------- NBONDS: found 11825 intra-atom interactions NBONDS: found 11810 intra-atom interactions NBONDS: found 11775 intra-atom interactions NBONDS: found 11716 intra-atom interactions NBONDS: found 11643 intra-atom interactions NBONDS: found 11619 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11488 intra-atom interactions NBONDS: found 11488 intra-atom interactions NBONDS: found 11482 intra-atom interactions NBONDS: found 11418 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=22085.969 E(kin)=6987.066 temperature=3462.385 | | Etotal =15098.903 grad(E)=70.013 E(BOND)=2399.890 E(ANGL)=3673.110 | | E(DIHE)=0.000 E(IMPR)=2787.462 E(VDW )=459.290 E(CDIH)=928.852 | | E(NOE )=4659.300 E(PLAN)=190.999 | ------------------------------------------------------------------------------- NBONDS: found 11386 intra-atom interactions NBONDS: found 11369 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11128 intra-atom interactions NBONDS: found 11098 intra-atom interactions NBONDS: found 11026 intra-atom interactions NBONDS: found 10996 intra-atom interactions NBONDS: found 10932 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10864 intra-atom interactions NBONDS: found 10843 intra-atom interactions NBONDS: found 10828 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=22147.239 E(kin)=8137.289 temperature=4032.368 | | Etotal =14009.950 grad(E)=150.385 E(BOND)=2240.838 E(ANGL)=3840.119 | | E(DIHE)=0.000 E(IMPR)=3528.547 E(VDW )=227.101 E(CDIH)=776.247 | | E(NOE )=3200.739 E(PLAN)=196.359 | ------------------------------------------------------------------------------- NBONDS: found 10812 intra-atom interactions NBONDS: found 10790 intra-atom interactions NBONDS: found 10746 intra-atom interactions NBONDS: found 10709 intra-atom interactions NBONDS: found 10678 intra-atom interactions NBONDS: found 10644 intra-atom interactions NBONDS: found 10636 intra-atom interactions NBONDS: found 10626 intra-atom interactions NBONDS: found 10610 intra-atom interactions NBONDS: found 10580 intra-atom interactions NBONDS: found 10571 intra-atom interactions NBONDS: found 10559 intra-atom interactions NBONDS: found 10565 intra-atom interactions NBONDS: found 10550 intra-atom interactions NBONDS: found 10527 intra-atom interactions NBONDS: found 10495 intra-atom interactions NBONDS: found 10500 intra-atom interactions NBONDS: found 10517 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17505.377 E(kin)=6714.336 temperature=3327.236 | | Etotal =10791.040 grad(E)=65.078 E(BOND)=1900.901 E(ANGL)=3041.312 | | E(DIHE)=0.000 E(IMPR)=2153.906 E(VDW )=91.847 E(CDIH)=513.049 | | E(NOE )=2923.533 E(PLAN)=166.492 | ------------------------------------------------------------------------------- NBONDS: found 10487 intra-atom interactions NBONDS: found 10503 intra-atom interactions NBONDS: found 10446 intra-atom interactions NBONDS: found 10436 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10445 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10415 intra-atom interactions NBONDS: found 10393 intra-atom interactions NBONDS: found 10353 intra-atom interactions NBONDS: found 10345 intra-atom interactions NBONDS: found 10322 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16209.414 E(kin)=6536.555 temperature=3239.138 | | Etotal =9672.859 grad(E)=60.621 E(BOND)=1873.007 E(ANGL)=2864.320 | | E(DIHE)=0.000 E(IMPR)=1870.905 E(VDW )=198.784 E(CDIH)=471.979 | | E(NOE )=2262.474 E(PLAN)=131.389 | ------------------------------------------------------------------------------- NBONDS: found 10300 intra-atom interactions NBONDS: found 10276 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10318 intra-atom interactions NBONDS: found 10268 intra-atom interactions NBONDS: found 10272 intra-atom interactions NBONDS: found 10255 intra-atom interactions NBONDS: found 10260 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10223 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10191 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15337.776 E(kin)=6194.085 temperature=3069.429 | | Etotal =9143.690 grad(E)=59.295 E(BOND)=1826.835 E(ANGL)=2818.879 | | E(DIHE)=0.000 E(IMPR)=1827.151 E(VDW )=81.635 E(CDIH)=322.316 | | E(NOE )=2136.972 E(PLAN)=129.904 | ------------------------------------------------------------------------------- NBONDS: found 10198 intra-atom interactions NBONDS: found 10189 intra-atom interactions NBONDS: found 10183 intra-atom interactions NBONDS: found 10163 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10226 intra-atom interactions NBONDS: found 10240 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10212 intra-atom interactions NBONDS: found 10091 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15047.497 E(kin)=6166.166 temperature=3055.594 | | Etotal =8881.331 grad(E)=59.307 E(BOND)=1634.527 E(ANGL)=2755.495 | | E(DIHE)=0.000 E(IMPR)=1791.471 E(VDW )=62.290 E(CDIH)=409.661 | | E(NOE )=2168.652 E(PLAN)=59.235 | ------------------------------------------------------------------------------- NBONDS: found 10107 intra-atom interactions NBONDS: found 10034 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 9983 intra-atom interactions NBONDS: found 9971 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9942 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9922 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14895.688 E(kin)=6082.406 temperature=3014.088 | | Etotal =8813.282 grad(E)=61.725 E(BOND)=1712.676 E(ANGL)=2725.599 | | E(DIHE)=0.000 E(IMPR)=1687.091 E(VDW )=113.140 E(CDIH)=349.550 | | E(NOE )=2168.551 E(PLAN)=56.675 | ------------------------------------------------------------------------------- NBONDS: found 9909 intra-atom interactions NBONDS: found 9885 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9902 intra-atom interactions NBONDS: found 9918 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9918 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21129.855 E(kin)=6096.733 temperature=3021.187 | | Etotal =15033.122 grad(E)=114.649 E(BOND)=3600.934 E(ANGL)=5264.303 | | E(DIHE)=0.000 E(IMPR)=3436.866 E(VDW )=170.986 E(CDIH)=335.656 | | E(NOE )=2141.009 E(PLAN)=83.366 | ------------------------------------------------------------------------------- NBONDS: found 9930 intra-atom interactions NBONDS: found 9934 intra-atom interactions NBONDS: found 9979 intra-atom interactions NBONDS: found 9985 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 10038 intra-atom interactions NBONDS: found 10020 intra-atom interactions NBONDS: found 10025 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 10001 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17755.209 E(kin)=6178.849 temperature=3061.879 | | Etotal =11576.360 grad(E)=93.265 E(BOND)=1956.241 E(ANGL)=3605.346 | | E(DIHE)=0.000 E(IMPR)=3062.240 E(VDW )=150.599 E(CDIH)=392.063 | | E(NOE )=2331.291 E(PLAN)=78.580 | ------------------------------------------------------------------------------- NBONDS: found 9989 intra-atom interactions NBONDS: found 9990 intra-atom interactions NBONDS: found 10012 intra-atom interactions NBONDS: found 9990 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 9998 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17560.432 E(kin)=6117.578 temperature=3031.517 | | Etotal =11442.854 grad(E)=91.024 E(BOND)=2018.949 E(ANGL)=3326.901 | | E(DIHE)=0.000 E(IMPR)=3050.915 E(VDW )=68.897 E(CDIH)=334.111 | | E(NOE )=2546.896 E(PLAN)=96.185 | ------------------------------------------------------------------------------- NBONDS: found 9951 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9776 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9739 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9694 intra-atom interactions NBONDS: found 9705 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16852.206 E(kin)=6321.267 temperature=3132.453 | | Etotal =10530.939 grad(E)=91.597 E(BOND)=2140.145 E(ANGL)=3407.284 | | E(DIHE)=0.000 E(IMPR)=2475.946 E(VDW )=126.846 E(CDIH)=148.515 | | E(NOE )=2138.055 E(PLAN)=94.148 | ------------------------------------------------------------------------------- NBONDS: found 9682 intra-atom interactions NBONDS: found 9661 intra-atom interactions NBONDS: found 9658 intra-atom interactions NBONDS: found 9685 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9671 intra-atom interactions NBONDS: found 9685 intra-atom interactions NBONDS: found 9709 intra-atom interactions NBONDS: found 9705 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9790 intra-atom interactions NBONDS: found 9782 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14872.509 E(kin)=6312.359 temperature=3128.039 | | Etotal =8560.151 grad(E)=88.606 E(BOND)=2067.728 E(ANGL)=2813.408 | | E(DIHE)=0.000 E(IMPR)=2213.128 E(VDW )=91.371 E(CDIH)=207.460 | | E(NOE )=1103.838 E(PLAN)=63.217 | ------------------------------------------------------------------------------- NBONDS: found 9745 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9692 intra-atom interactions NBONDS: found 9705 intra-atom interactions NBONDS: found 9691 intra-atom interactions NBONDS: found 9742 intra-atom interactions NBONDS: found 9758 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9829 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14792.422 E(kin)=6018.753 temperature=2982.545 | | Etotal =8773.669 grad(E)=86.335 E(BOND)=1836.184 E(ANGL)=2965.621 | | E(DIHE)=0.000 E(IMPR)=2259.095 E(VDW )=101.328 E(CDIH)=151.928 | | E(NOE )=1321.113 E(PLAN)=138.401 | ------------------------------------------------------------------------------- NBONDS: found 9838 intra-atom interactions NBONDS: found 9865 intra-atom interactions NBONDS: found 9846 intra-atom interactions NBONDS: found 9792 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9770 intra-atom interactions NBONDS: found 9770 intra-atom interactions NBONDS: found 9812 intra-atom interactions NBONDS: found 9844 intra-atom interactions NBONDS: found 9853 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14544.918 E(kin)=6033.528 temperature=2989.867 | | Etotal =8511.389 grad(E)=88.483 E(BOND)=2023.493 E(ANGL)=2752.473 | | E(DIHE)=0.000 E(IMPR)=2137.125 E(VDW )=67.303 E(CDIH)=161.769 | | E(NOE )=1297.144 E(PLAN)=72.081 | ------------------------------------------------------------------------------- NBONDS: found 9811 intra-atom interactions NBONDS: found 9776 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9888 intra-atom interactions NBONDS: found 9898 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9962 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9901 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14429.739 E(kin)=6248.715 temperature=3096.501 | | Etotal =8181.024 grad(E)=86.300 E(BOND)=1819.909 E(ANGL)=2839.054 | | E(DIHE)=0.000 E(IMPR)=2178.717 E(VDW )=34.872 E(CDIH)=202.426 | | E(NOE )=1036.476 E(PLAN)=69.569 | ------------------------------------------------------------------------------- NBONDS: found 9840 intra-atom interactions NBONDS: found 9842 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9881 intra-atom interactions NBONDS: found 9948 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9948 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16706.316 E(kin)=6125.479 temperature=3035.432 | | Etotal =10580.836 grad(E)=99.121 E(BOND)=1804.157 E(ANGL)=2824.947 | | E(DIHE)=0.000 E(IMPR)=4409.759 E(VDW )=261.867 E(CDIH)=184.657 | | E(NOE )=1017.795 E(PLAN)=77.655 | ------------------------------------------------------------------------------- NBONDS: found 9946 intra-atom interactions NBONDS: found 10003 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10112 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 9979 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 10004 intra-atom interactions NBONDS: found 10021 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14938.704 E(kin)=6804.092 temperature=3371.713 | | Etotal =8134.612 grad(E)=92.610 E(BOND)=1907.313 E(ANGL)=2900.487 | | E(DIHE)=0.000 E(IMPR)=1275.351 E(VDW )=284.582 E(CDIH)=243.413 | | E(NOE )=1448.126 E(PLAN)=75.340 | ------------------------------------------------------------------------------- NBONDS: found 10054 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10093 intra-atom interactions NBONDS: found 10100 intra-atom interactions NBONDS: found 10093 intra-atom interactions NBONDS: found 10048 intra-atom interactions NBONDS: found 10046 intra-atom interactions NBONDS: found 10072 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10102 intra-atom interactions NBONDS: found 10100 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13640.034 E(kin)=6179.865 temperature=3062.382 | | Etotal =7460.170 grad(E)=91.013 E(BOND)=1895.150 E(ANGL)=2644.894 | | E(DIHE)=0.000 E(IMPR)=1081.268 E(VDW )=310.040 E(CDIH)=230.397 | | E(NOE )=1202.209 E(PLAN)=96.212 | ------------------------------------------------------------------------------- NBONDS: found 10085 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10216 intra-atom interactions NBONDS: found 10252 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13172.906 E(kin)=6060.203 temperature=3003.085 | | Etotal =7112.703 grad(E)=88.962 E(BOND)=1808.127 E(ANGL)=2477.546 | | E(DIHE)=0.000 E(IMPR)=1050.162 E(VDW )=328.033 E(CDIH)=195.563 | | E(NOE )=1109.294 E(PLAN)=143.979 | ------------------------------------------------------------------------------- NBONDS: found 10269 intra-atom interactions NBONDS: found 10239 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10265 intra-atom interactions NBONDS: found 10320 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10483 intra-atom interactions NBONDS: found 10512 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13199.411 E(kin)=6180.020 temperature=3062.459 | | Etotal =7019.391 grad(E)=86.846 E(BOND)=1623.276 E(ANGL)=2609.576 | | E(DIHE)=0.000 E(IMPR)=955.400 E(VDW )=354.157 E(CDIH)=200.846 | | E(NOE )=1145.751 E(PLAN)=130.385 | ------------------------------------------------------------------------------- NBONDS: found 10606 intra-atom interactions NBONDS: found 10644 intra-atom interactions NBONDS: found 10708 intra-atom interactions NBONDS: found 10777 intra-atom interactions NBONDS: found 10775 intra-atom interactions NBONDS: found 10791 intra-atom interactions NBONDS: found 10831 intra-atom interactions NBONDS: found 10912 intra-atom interactions NBONDS: found 10959 intra-atom interactions NBONDS: found 10985 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13122.892 E(kin)=6109.196 temperature=3027.363 | | Etotal =7013.696 grad(E)=87.155 E(BOND)=1836.099 E(ANGL)=2444.230 | | E(DIHE)=0.000 E(IMPR)=813.414 E(VDW )=405.652 E(CDIH)=178.955 | | E(NOE )=1189.916 E(PLAN)=145.431 | ------------------------------------------------------------------------------- NBONDS: found 10993 intra-atom interactions NBONDS: found 11028 intra-atom interactions NBONDS: found 11030 intra-atom interactions NBONDS: found 11095 intra-atom interactions NBONDS: found 11129 intra-atom interactions NBONDS: found 11170 intra-atom interactions NBONDS: found 11208 intra-atom interactions NBONDS: found 11247 intra-atom interactions NBONDS: found 11275 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13096.876 E(kin)=5888.152 temperature=2917.826 | | Etotal =7208.725 grad(E)=88.909 E(BOND)=1823.979 E(ANGL)=2636.425 | | E(DIHE)=0.000 E(IMPR)=771.279 E(VDW )=423.154 E(CDIH)=212.314 | | E(NOE )=1279.879 E(PLAN)=61.694 | ------------------------------------------------------------------------------- NBONDS: found 11317 intra-atom interactions NBONDS: found 11386 intra-atom interactions NBONDS: found 11424 intra-atom interactions NBONDS: found 11469 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11589 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11588 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13148.659 E(kin)=5957.537 temperature=2952.210 | | Etotal =7191.122 grad(E)=90.530 E(BOND)=1894.898 E(ANGL)=2504.596 | | E(DIHE)=0.000 E(IMPR)=822.301 E(VDW )=428.633 E(CDIH)=202.005 | | E(NOE )=1238.681 E(PLAN)=100.007 | ------------------------------------------------------------------------------- NBONDS: found 11626 intra-atom interactions NBONDS: found 11647 intra-atom interactions NBONDS: found 11646 intra-atom interactions NBONDS: found 11632 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 10355 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17975.717 E(kin)=6054.888 temperature=3000.451 | | Etotal =11920.829 grad(E)=173.883 E(BOND)=3890.396 E(ANGL)=4704.639 | | E(DIHE)=0.000 E(IMPR)=1637.168 E(VDW )=77.287 E(CDIH)=141.424 | | E(NOE )=1384.227 E(PLAN)=85.688 | ------------------------------------------------------------------------------- NBONDS: found 10400 intra-atom interactions NBONDS: found 10422 intra-atom interactions NBONDS: found 10414 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10392 intra-atom interactions NBONDS: found 10418 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10336 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13996.320 E(kin)=6335.787 temperature=3139.649 | | Etotal =7660.533 grad(E)=133.348 E(BOND)=2153.646 E(ANGL)=2947.096 | | E(DIHE)=0.000 E(IMPR)=792.472 E(VDW )=74.003 E(CDIH)=196.217 | | E(NOE )=1332.963 E(PLAN)=164.135 | ------------------------------------------------------------------------------- NBONDS: found 10323 intra-atom interactions NBONDS: found 10266 intra-atom interactions NBONDS: found 10356 intra-atom interactions NBONDS: found 10430 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10534 intra-atom interactions NBONDS: found 10562 intra-atom interactions NBONDS: found 10563 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13393.518 E(kin)=6226.593 temperature=3085.538 | | Etotal =7166.926 grad(E)=123.498 E(BOND)=1953.846 E(ANGL)=2635.078 | | E(DIHE)=0.000 E(IMPR)=861.133 E(VDW )=74.927 E(CDIH)=217.185 | | E(NOE )=1280.562 E(PLAN)=144.194 | ------------------------------------------------------------------------------- NBONDS: found 10538 intra-atom interactions NBONDS: found 10584 intra-atom interactions NBONDS: found 10586 intra-atom interactions NBONDS: found 10646 intra-atom interactions NBONDS: found 10734 intra-atom interactions NBONDS: found 10723 intra-atom interactions NBONDS: found 10769 intra-atom interactions NBONDS: found 10774 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13177.349 E(kin)=6261.929 temperature=3103.049 | | Etotal =6915.420 grad(E)=124.546 E(BOND)=2024.259 E(ANGL)=2535.374 | | E(DIHE)=0.000 E(IMPR)=773.990 E(VDW )=75.540 E(CDIH)=208.826 | | E(NOE )=1213.718 E(PLAN)=83.713 | ------------------------------------------------------------------------------- NBONDS: found 10740 intra-atom interactions NBONDS: found 10816 intra-atom interactions NBONDS: found 10893 intra-atom interactions NBONDS: found 10942 intra-atom interactions NBONDS: found 10965 intra-atom interactions NBONDS: found 11045 intra-atom interactions NBONDS: found 11075 intra-atom interactions NBONDS: found 10993 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13159.672 E(kin)=5978.781 temperature=2962.737 | | Etotal =7180.891 grad(E)=126.526 E(BOND)=2024.823 E(ANGL)=2761.384 | | E(DIHE)=0.000 E(IMPR)=726.799 E(VDW )=83.420 E(CDIH)=210.960 | | E(NOE )=1250.383 E(PLAN)=123.123 | ------------------------------------------------------------------------------- NBONDS: found 10952 intra-atom interactions NBONDS: found 10946 intra-atom interactions NBONDS: found 10931 intra-atom interactions NBONDS: found 10917 intra-atom interactions NBONDS: found 10914 intra-atom interactions NBONDS: found 10937 intra-atom interactions NBONDS: found 10943 intra-atom interactions NBONDS: found 10964 intra-atom interactions NBONDS: found 10998 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12954.650 E(kin)=5859.974 temperature=2903.863 | | Etotal =7094.676 grad(E)=123.278 E(BOND)=1982.960 E(ANGL)=2763.541 | | E(DIHE)=0.000 E(IMPR)=912.922 E(VDW )=84.361 E(CDIH)=226.611 | | E(NOE )=1024.913 E(PLAN)=99.368 | ------------------------------------------------------------------------------- NBONDS: found 11051 intra-atom interactions NBONDS: found 11084 intra-atom interactions NBONDS: found 11133 intra-atom interactions NBONDS: found 11113 intra-atom interactions NBONDS: found 11146 intra-atom interactions NBONDS: found 11181 intra-atom interactions NBONDS: found 11186 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13199.725 E(kin)=5991.886 temperature=2969.231 | | Etotal =7207.839 grad(E)=123.372 E(BOND)=1937.217 E(ANGL)=2707.072 | | E(DIHE)=0.000 E(IMPR)=908.736 E(VDW )=84.296 E(CDIH)=184.224 | | E(NOE )=1268.840 E(PLAN)=117.455 | ------------------------------------------------------------------------------- NBONDS: found 11250 intra-atom interactions NBONDS: found 11331 intra-atom interactions NBONDS: found 11422 intra-atom interactions NBONDS: found 11527 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11673 intra-atom interactions NBONDS: found 11757 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13311.379 E(kin)=6036.424 temperature=2991.302 | | Etotal =7274.955 grad(E)=128.887 E(BOND)=1985.314 E(ANGL)=2643.754 | | E(DIHE)=0.000 E(IMPR)=835.501 E(VDW )=90.886 E(CDIH)=169.963 | | E(NOE )=1423.909 E(PLAN)=125.629 | ------------------------------------------------------------------------------- NBONDS: found 11765 intra-atom interactions NBONDS: found 11785 intra-atom interactions NBONDS: found 11779 intra-atom interactions NBONDS: found 11781 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11840 intra-atom interactions NBONDS: found 11883 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13240.494 E(kin)=6355.048 temperature=3149.193 | | Etotal =6885.446 grad(E)=125.247 E(BOND)=1940.346 E(ANGL)=2531.079 | | E(DIHE)=0.000 E(IMPR)=804.416 E(VDW )=95.896 E(CDIH)=157.815 | | E(NOE )=1247.634 E(PLAN)=108.261 | ------------------------------------------------------------------------------- NBONDS: found 11923 intra-atom interactions NBONDS: found 11974 intra-atom interactions NBONDS: found 12028 intra-atom interactions NBONDS: found 12144 intra-atom interactions NBONDS: found 12239 intra-atom interactions NBONDS: found 12324 intra-atom interactions NBONDS: found 12419 intra-atom interactions NBONDS: found 12434 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13109.129 E(kin)=6023.547 temperature=2984.921 | | Etotal =7085.582 grad(E)=127.741 E(BOND)=1948.957 E(ANGL)=2713.923 | | E(DIHE)=0.000 E(IMPR)=768.496 E(VDW )=110.282 E(CDIH)=185.321 | | E(NOE )=1253.283 E(PLAN)=105.320 | ------------------------------------------------------------------------------- NBONDS: found 12438 intra-atom interactions NBONDS: found 12449 intra-atom interactions NBONDS: found 12502 intra-atom interactions NBONDS: found 12485 intra-atom interactions NBONDS: found 12461 intra-atom interactions NBONDS: found 12490 intra-atom interactions NBONDS: found 12519 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13243.490 E(kin)=5990.522 temperature=2968.555 | | Etotal =7252.967 grad(E)=133.755 E(BOND)=2049.842 E(ANGL)=2594.582 | | E(DIHE)=0.000 E(IMPR)=805.477 E(VDW )=110.386 E(CDIH)=216.867 | | E(NOE )=1374.380 E(PLAN)=101.433 | ------------------------------------------------------------------------------- NBONDS: found 12521 intra-atom interactions NBONDS: found 12470 intra-atom interactions NBONDS: found 12476 intra-atom interactions NBONDS: found 12562 intra-atom interactions NBONDS: found 12542 intra-atom interactions NBONDS: found 12542 intra-atom interactions NBONDS: found 12507 intra-atom interactions NBONDS: found 12476 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13202.965 E(kin)=6058.365 temperature=3002.174 | | Etotal =7144.600 grad(E)=131.529 E(BOND)=1947.419 E(ANGL)=2645.185 | | E(DIHE)=0.000 E(IMPR)=842.350 E(VDW )=106.676 E(CDIH)=247.275 | | E(NOE )=1199.090 E(PLAN)=156.607 | ------------------------------------------------------------------------------- NBONDS: found 12445 intra-atom interactions NBONDS: found 12422 intra-atom interactions NBONDS: found 12434 intra-atom interactions NBONDS: found 12458 intra-atom interactions NBONDS: found 12425 intra-atom interactions NBONDS: found 12386 intra-atom interactions NBONDS: found 12320 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13230.976 E(kin)=5953.855 temperature=2950.385 | | Etotal =7277.121 grad(E)=128.698 E(BOND)=1943.477 E(ANGL)=2670.189 | | E(DIHE)=0.000 E(IMPR)=754.200 E(VDW )=107.052 E(CDIH)=218.422 | | E(NOE )=1447.362 E(PLAN)=136.420 | ------------------------------------------------------------------------------- NBONDS: found 12285 intra-atom interactions NBONDS: found 12319 intra-atom interactions NBONDS: found 12277 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12316 intra-atom interactions NBONDS: found 12330 intra-atom interactions NBONDS: found 12318 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13155.670 E(kin)=6177.352 temperature=3061.137 | | Etotal =6978.318 grad(E)=128.881 E(BOND)=1963.188 E(ANGL)=2577.994 | | E(DIHE)=0.000 E(IMPR)=722.558 E(VDW )=104.092 E(CDIH)=179.111 | | E(NOE )=1334.421 E(PLAN)=96.955 | ------------------------------------------------------------------------------- NBONDS: found 12343 intra-atom interactions NBONDS: found 12386 intra-atom interactions NBONDS: found 12484 intra-atom interactions NBONDS: found 12554 intra-atom interactions NBONDS: found 12531 intra-atom interactions NBONDS: found 12617 intra-atom interactions NBONDS: found 12693 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13217.951 E(kin)=5927.297 temperature=2937.225 | | Etotal =7290.654 grad(E)=130.669 E(BOND)=1956.342 E(ANGL)=2650.302 | | E(DIHE)=0.000 E(IMPR)=817.724 E(VDW )=108.111 E(CDIH)=281.974 | | E(NOE )=1366.827 E(PLAN)=109.374 | ------------------------------------------------------------------------------- NBONDS: found 12710 intra-atom interactions NBONDS: found 12713 intra-atom interactions NBONDS: found 12733 intra-atom interactions NBONDS: found 12709 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12701 intra-atom interactions NBONDS: found 12633 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13301.966 E(kin)=6071.128 temperature=3008.499 | | Etotal =7230.838 grad(E)=130.748 E(BOND)=1994.520 E(ANGL)=2619.869 | | E(DIHE)=0.000 E(IMPR)=853.292 E(VDW )=104.387 E(CDIH)=216.807 | | E(NOE )=1322.568 E(PLAN)=119.395 | ------------------------------------------------------------------------------- NBONDS: found 12632 intra-atom interactions NBONDS: found 12635 intra-atom interactions NBONDS: found 12581 intra-atom interactions NBONDS: found 12567 intra-atom interactions NBONDS: found 12589 intra-atom interactions NBONDS: found 12588 intra-atom interactions NBONDS: found 12572 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13344.650 E(kin)=6044.376 temperature=2995.242 | | Etotal =7300.274 grad(E)=131.172 E(BOND)=1962.457 E(ANGL)=2757.101 | | E(DIHE)=0.000 E(IMPR)=856.605 E(VDW )=106.914 E(CDIH)=235.135 | | E(NOE )=1282.225 E(PLAN)=99.838 | ------------------------------------------------------------------------------- NBONDS: found 12617 intra-atom interactions NBONDS: found 12621 intra-atom interactions NBONDS: found 12602 intra-atom interactions NBONDS: found 12555 intra-atom interactions NBONDS: found 12597 intra-atom interactions NBONDS: found 12603 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13232.689 E(kin)=6107.615 temperature=3026.580 | | Etotal =7125.073 grad(E)=124.283 E(BOND)=1907.638 E(ANGL)=2711.217 | | E(DIHE)=0.000 E(IMPR)=838.406 E(VDW )=106.850 E(CDIH)=213.540 | | E(NOE )=1224.487 E(PLAN)=122.934 | ------------------------------------------------------------------------------- NBONDS: found 12513 intra-atom interactions NBONDS: found 12411 intra-atom interactions NBONDS: found 12366 intra-atom interactions NBONDS: found 12329 intra-atom interactions NBONDS: found 12317 intra-atom interactions NBONDS: found 12355 intra-atom interactions NBONDS: found 12349 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13272.613 E(kin)=6086.185 temperature=3015.960 | | Etotal =7186.428 grad(E)=131.251 E(BOND)=1938.121 E(ANGL)=2826.054 | | E(DIHE)=0.000 E(IMPR)=861.027 E(VDW )=101.102 E(CDIH)=212.712 | | E(NOE )=1144.375 E(PLAN)=103.036 | ------------------------------------------------------------------------------- NBONDS: found 12403 intra-atom interactions NBONDS: found 12453 intra-atom interactions NBONDS: found 12442 intra-atom interactions NBONDS: found 12431 intra-atom interactions NBONDS: found 12379 intra-atom interactions NBONDS: found 12334 intra-atom interactions NBONDS: found 12322 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=13282.050 E(kin)=5986.300 temperature=2966.463 | | Etotal =7295.749 grad(E)=132.818 E(BOND)=2117.061 E(ANGL)=2701.168 | | E(DIHE)=0.000 E(IMPR)=849.654 E(VDW )=103.784 E(CDIH)=191.939 | | E(NOE )=1193.699 E(PLAN)=138.444 | ------------------------------------------------------------------------------- NBONDS: found 12334 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12364 intra-atom interactions NBONDS: found 12425 intra-atom interactions NBONDS: found 12483 intra-atom interactions NBONDS: found 12498 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13241.146 E(kin)=5801.471 temperature=2874.873 | | Etotal =7439.674 grad(E)=137.622 E(BOND)=2174.701 E(ANGL)=2751.492 | | E(DIHE)=0.000 E(IMPR)=898.563 E(VDW )=109.928 E(CDIH)=191.813 | | E(NOE )=1195.140 E(PLAN)=118.037 | ------------------------------------------------------------------------------- NBONDS: found 12616 intra-atom interactions NBONDS: found 12605 intra-atom interactions NBONDS: found 12581 intra-atom interactions NBONDS: found 12571 intra-atom interactions NBONDS: found 12566 intra-atom interactions NBONDS: found 12620 intra-atom interactions NBONDS: found 12631 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=13208.876 E(kin)=6004.384 temperature=2975.424 | | Etotal =7204.493 grad(E)=129.038 E(BOND)=2017.383 E(ANGL)=2824.852 | | E(DIHE)=0.000 E(IMPR)=740.429 E(VDW )=109.422 E(CDIH)=150.291 | | E(NOE )=1249.462 E(PLAN)=112.654 | ------------------------------------------------------------------------------- NBONDS: found 12652 intra-atom interactions NBONDS: found 12628 intra-atom interactions NBONDS: found 12560 intra-atom interactions NBONDS: found 12549 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12545 intra-atom interactions NBONDS: found 12541 intra-atom interactions NBONDS: found 12614 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13291.392 E(kin)=5914.136 temperature=2930.703 | | Etotal =7377.256 grad(E)=131.831 E(BOND)=1924.608 E(ANGL)=2862.808 | | E(DIHE)=0.000 E(IMPR)=909.233 E(VDW )=110.019 E(CDIH)=213.747 | | E(NOE )=1246.232 E(PLAN)=110.609 | ------------------------------------------------------------------------------- NBONDS: found 12668 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12660 intra-atom interactions NBONDS: found 12668 intra-atom interactions NBONDS: found 12695 intra-atom interactions NBONDS: found 12610 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13367.071 E(kin)=6191.362 temperature=3068.080 | | Etotal =7175.709 grad(E)=128.917 E(BOND)=2060.575 E(ANGL)=2563.103 | | E(DIHE)=0.000 E(IMPR)=914.235 E(VDW )=107.864 E(CDIH)=181.780 | | E(NOE )=1233.956 E(PLAN)=114.196 | ------------------------------------------------------------------------------- NBONDS: found 12553 intra-atom interactions NBONDS: found 12538 intra-atom interactions NBONDS: found 12506 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12375 intra-atom interactions NBONDS: found 12306 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=13265.472 E(kin)=6146.853 temperature=3046.024 | | Etotal =7118.619 grad(E)=133.816 E(BOND)=1948.569 E(ANGL)=2762.777 | | E(DIHE)=0.000 E(IMPR)=836.982 E(VDW )=99.324 E(CDIH)=226.846 | | E(NOE )=1137.355 E(PLAN)=106.767 | ------------------------------------------------------------------------------- NBONDS: found 12252 intra-atom interactions NBONDS: found 12240 intra-atom interactions NBONDS: found 12218 intra-atom interactions NBONDS: found 12166 intra-atom interactions NBONDS: found 12200 intra-atom interactions NBONDS: found 12150 intra-atom interactions NBONDS: found 12141 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13308.318 E(kin)=6089.314 temperature=3017.511 | | Etotal =7219.003 grad(E)=132.070 E(BOND)=2187.312 E(ANGL)=2523.765 | | E(DIHE)=0.000 E(IMPR)=869.025 E(VDW )=96.045 E(CDIH)=186.154 | | E(NOE )=1235.899 E(PLAN)=120.804 | ------------------------------------------------------------------------------- NBONDS: found 12049 intra-atom interactions NBONDS: found 12001 intra-atom interactions NBONDS: found 11991 intra-atom interactions NBONDS: found 11873 intra-atom interactions NBONDS: found 11883 intra-atom interactions NBONDS: found 11876 intra-atom interactions NBONDS: found 11901 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13290.702 E(kin)=6234.157 temperature=3089.287 | | Etotal =7056.544 grad(E)=131.428 E(BOND)=2086.870 E(ANGL)=2527.170 | | E(DIHE)=0.000 E(IMPR)=1024.542 E(VDW )=94.386 E(CDIH)=159.044 | | E(NOE )=1050.201 E(PLAN)=114.332 | ------------------------------------------------------------------------------- NBONDS: found 11976 intra-atom interactions NBONDS: found 11994 intra-atom interactions NBONDS: found 11926 intra-atom interactions NBONDS: found 11869 intra-atom interactions NBONDS: found 11848 intra-atom interactions NBONDS: found 11869 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=13333.124 E(kin)=5937.073 temperature=2942.069 | | Etotal =7396.051 grad(E)=131.879 E(BOND)=2219.316 E(ANGL)=2749.526 | | E(DIHE)=0.000 E(IMPR)=842.624 E(VDW )=93.040 E(CDIH)=249.712 | | E(NOE )=1132.194 E(PLAN)=109.638 | ------------------------------------------------------------------------------- NBONDS: found 11938 intra-atom interactions NBONDS: found 12028 intra-atom interactions NBONDS: found 11996 intra-atom interactions NBONDS: found 11916 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11932 intra-atom interactions NBONDS: found 11965 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=13163.154 E(kin)=6254.359 temperature=3099.297 | | Etotal =6908.795 grad(E)=126.389 E(BOND)=2073.806 E(ANGL)=2543.600 | | E(DIHE)=0.000 E(IMPR)=764.689 E(VDW )=88.909 E(CDIH)=170.580 | | E(NOE )=1173.560 E(PLAN)=93.652 | ------------------------------------------------------------------------------- NBONDS: found 11950 intra-atom interactions NBONDS: found 11926 intra-atom interactions NBONDS: found 11858 intra-atom interactions NBONDS: found 11810 intra-atom interactions NBONDS: found 11784 intra-atom interactions NBONDS: found 11844 intra-atom interactions NBONDS: found 11799 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=13121.320 E(kin)=5988.420 temperature=2967.514 | | Etotal =7132.900 grad(E)=128.857 E(BOND)=2000.613 E(ANGL)=2731.402 | | E(DIHE)=0.000 E(IMPR)=855.742 E(VDW )=82.876 E(CDIH)=151.759 | | E(NOE )=1203.128 E(PLAN)=107.380 | ------------------------------------------------------------------------------- NBONDS: found 11818 intra-atom interactions NBONDS: found 11776 intra-atom interactions NBONDS: found 11648 intra-atom interactions NBONDS: found 11562 intra-atom interactions NBONDS: found 11582 intra-atom interactions NBONDS: found 11708 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=13103.022 E(kin)=6010.596 temperature=2978.502 | | Etotal =7092.426 grad(E)=132.783 E(BOND)=2151.447 E(ANGL)=2584.437 | | E(DIHE)=0.000 E(IMPR)=853.341 E(VDW )=83.817 E(CDIH)=172.409 | | E(NOE )=1127.062 E(PLAN)=119.913 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 11771 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21486.860 E(kin)=6010.596 temperature=2978.502 | | Etotal =15476.265 grad(E)=328.638 E(BOND)=5378.619 E(ANGL)=6461.093 | | E(DIHE)=0.000 E(IMPR)=2133.352 E(VDW )=83.817 E(CDIH)=172.409 | | E(NOE )=1127.062 E(PLAN)=119.913 | ------------------------------------------------------------------------------- NBONDS: found 11750 intra-atom interactions NBONDS: found 11739 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11688 intra-atom interactions NBONDS: found 11615 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14984.542 E(kin)=6479.894 temperature=3211.060 | | Etotal =8504.648 grad(E)=219.509 E(BOND)=2297.741 E(ANGL)=3360.583 | | E(DIHE)=0.000 E(IMPR)=923.673 E(VDW )=83.096 E(CDIH)=147.756 | | E(NOE )=1572.607 E(PLAN)=119.191 | ------------------------------------------------------------------------------- NBONDS: found 11744 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11708 intra-atom interactions NBONDS: found 11652 intra-atom interactions NBONDS: found 11648 intra-atom interactions NBONDS: found 11681 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14032.985 E(kin)=6127.966 temperature=3036.665 | | Etotal =7905.019 grad(E)=213.840 E(BOND)=2283.402 E(ANGL)=2951.115 | | E(DIHE)=0.000 E(IMPR)=804.005 E(VDW )=84.238 E(CDIH)=174.609 | | E(NOE )=1488.297 E(PLAN)=119.353 | ------------------------------------------------------------------------------- NBONDS: found 11703 intra-atom interactions NBONDS: found 11743 intra-atom interactions NBONDS: found 11766 intra-atom interactions NBONDS: found 11801 intra-atom interactions NBONDS: found 11899 intra-atom interactions NBONDS: found 11910 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13992.402 E(kin)=6120.756 temperature=3033.092 | | Etotal =7871.646 grad(E)=216.463 E(BOND)=2040.807 E(ANGL)=3123.139 | | E(DIHE)=0.000 E(IMPR)=870.068 E(VDW )=89.327 E(CDIH)=204.325 | | E(NOE )=1424.147 E(PLAN)=119.833 | ------------------------------------------------------------------------------- NBONDS: found 11907 intra-atom interactions NBONDS: found 11921 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11984 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 11989 intra-atom interactions NBONDS: found 11968 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14006.214 E(kin)=6111.748 temperature=3028.628 | | Etotal =7894.467 grad(E)=214.486 E(BOND)=2291.352 E(ANGL)=2925.967 | | E(DIHE)=0.000 E(IMPR)=825.006 E(VDW )=89.624 E(CDIH)=196.497 | | E(NOE )=1446.398 E(PLAN)=119.622 | ------------------------------------------------------------------------------- NBONDS: found 11978 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 12015 intra-atom interactions NBONDS: found 12013 intra-atom interactions NBONDS: found 12029 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13928.503 E(kin)=6185.175 temperature=3065.014 | | Etotal =7743.328 grad(E)=217.639 E(BOND)=2042.022 E(ANGL)=3093.242 | | E(DIHE)=0.000 E(IMPR)=916.687 E(VDW )=90.868 E(CDIH)=249.244 | | E(NOE )=1252.343 E(PLAN)=98.922 | ------------------------------------------------------------------------------- NBONDS: found 11941 intra-atom interactions NBONDS: found 11879 intra-atom interactions NBONDS: found 11867 intra-atom interactions NBONDS: found 11936 intra-atom interactions NBONDS: found 11903 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14042.645 E(kin)=5886.558 temperature=2917.037 | | Etotal =8156.087 grad(E)=223.839 E(BOND)=2419.180 E(ANGL)=2911.580 | | E(DIHE)=0.000 E(IMPR)=925.356 E(VDW )=91.325 E(CDIH)=233.570 | | E(NOE )=1468.857 E(PLAN)=106.219 | ------------------------------------------------------------------------------- NBONDS: found 11808 intra-atom interactions NBONDS: found 11849 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11924 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11843 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13913.279 E(kin)=6079.039 temperature=3012.419 | | Etotal =7834.240 grad(E)=217.930 E(BOND)=2122.762 E(ANGL)=2915.725 | | E(DIHE)=0.000 E(IMPR)=848.320 E(VDW )=93.141 E(CDIH)=182.763 | | E(NOE )=1559.130 E(PLAN)=112.398 | ------------------------------------------------------------------------------- NBONDS: found 11895 intra-atom interactions NBONDS: found 11862 intra-atom interactions NBONDS: found 11825 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 17:52:15 created by user: X-PLOR>ATOM 1 P GUA 1 13.560 3.426 7.394 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 14.371 3.909 6.809 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.419 2.747 9.809 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.910 4.159 7.178 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 15.016 3.449 7.153 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.729 5.338 6.598 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.097 5.130 6.964 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.106 5.008 5.985 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 9.868 5.344 7.708 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.874 2.733 6.012 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.256 3.180 6.927 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.619 2.424 6.055 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.219 2.375 6.605 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.738 2.679 4.243 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.230 3.771 4.180 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.468 1.376 4.558 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.017 2.746 3.001 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.151 4.335 2.465 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 12.039 1.180 3.279 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 9.606 3.911 3.577 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.617 2.676 1.492 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.693 3.257 1.127 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 11.190 3.253 0.978 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.253 4.252 1.701 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.936 3.704 1.064 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.156 4.415 3.314 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.001 5.835 2.239 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 11.853 5.283 3.773 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.862 4.936 3.580 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 8.947 2.851 6.326 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 8.846 2.670 5.190 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.835 4.219 5.056 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.913 2.954 5.412 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.697 5.180 6.124 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.428 4.399 5.328 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 11.930 1.112 6.101 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.565 1.786 8.054 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 11.186 -0.443 8.535 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.837 1.905 8.407 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 8.801 1.209 6.670 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 10.397 0.239 7.150 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.622 -0.594 7.002 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.662 0.901 6.813 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.126 0.754 5.775 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.435 0.820 6.256 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.601 0.022 5.389 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.307 1.025 4.769 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 8.672 0.779 5.296 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.379 1.453 3.920 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.841 2.392 3.165 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 8.436 2.511 3.229 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.823 1.915 1.924 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.550 0.486 2.168 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.578 -0.490 3.082 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 9.135 0.825 1.056 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.994 2.119 1.235 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.349 2.316 0.879 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.703 3.532 1.346 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.125 3.210 1.349 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.193 2.573 2.369 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 8.850 3.927 3.953 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.214 1.640 4.390 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.044 1.389 5.201 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.880 0.508 4.484 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.872 0.095 4.528 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 7.998 0.467 6.021 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.667 -0.100 6.494 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.443 2.131 5.474 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.753 1.077 4.960 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 7.321 0.376 6.492 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 10.282 -2.789 5.816 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.017 -2.467 7.185 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 8.719 -2.362 7.714 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 9.477 -3.298 5.120 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.214 -2.089 5.806 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.045 -1.342 5.600 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.965 -2.291 5.293 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.336 -2.985 4.768 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.767 -1.941 4.968 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.033 -1.880 4.286 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.999 -2.391 3.635 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.021 -1.972 3.381 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.290 -1.669 2.967 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.540 -0.795 3.809 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.053 -0.111 4.329 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.550 -0.167 2.988 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.295 -2.132 0.941 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.832 1.198 1.511 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.961 1.467 2.490 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.438 0.943 2.159 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.119 2.601 1.510 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.850 2.414 1.196 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.179 1.363 3.211 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.291 2.018 3.383 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.791 -2.505 4.560 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.079 -1.944 3.198 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.436 -2.289 4.839 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.855 -3.676 3.286 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.659 -2.315 5.318 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.702 -2.574 4.251 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.675 -4.713 4.077 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.860 -4.196 4.918 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.463 -4.997 6.246 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.761 -6.554 4.238 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.588 -5.377 3.588 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.869 -5.359 3.488 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 5.821 -3.668 4.306 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.163 -3.763 4.009 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.409 -4.682 3.473 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.458 -3.235 4.107 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.515 -4.589 1.283 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 4.593 -3.629 2.906 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 6.449 -3.888 1.269 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.646 -2.409 2.046 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 6.145 -2.459 0.685 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.531 -2.197 -0.244 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.665 -2.743 0.208 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.434 -2.042 -0.431 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 5.347 -0.467 -0.921 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.380 0.532 0.903 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.051 1.865 1.851 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.203 1.093 0.798 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.952 0.718 0.824 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.723 0.348 1.780 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.662 -0.618 1.453 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 6.312 -2.551 2.309 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.338 -2.060 3.174 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.519 -4.231 2.237 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.243 -4.469 1.187 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.898 -4.729 2.061 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.104 -5.075 2.563 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.445 -4.788 2.313 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.545 -3.151 2.860 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.843 -5.258 2.578 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.468 -6.292 1.998 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 5.078 -8.047 2.730 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 2.906 -6.218 4.798 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.861 -6.331 2.149 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.247 -6.067 2.521 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 4.135 -5.878 1.446 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.112 -5.976 2.768 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.521 -6.220 0.980 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.593 -5.958 1.357 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.617 -4.785 1.169 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.844 -5.083 -0.433 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.008 -4.408 -0.498 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.812 -2.909 1.882 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.983 -4.022 -0.722 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.024 -2.565 1.129 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.293 -2.768 -1.988 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 2.141 -3.680 -3.087 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.639 -2.767 -1.387 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.403 -1.473 -1.085 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.501 -1.240 -0.414 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.391 -0.051 -0.642 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.764 -0.939 1.548 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.887 1.514 0.543 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.540 -0.885 1.619 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.294 -2.502 2.471 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.848 -3.480 2.303 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.990 -3.624 1.942 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.006 -4.957 -0.804 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.649 -4.252 0.027 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.178 -6.085 1.046 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.426 -6.082 0.572 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.333 -6.323 -0.210 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.467 -4.667 0.486 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.436 -6.222 0.470 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.374 -7.175 0.904 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.478 -8.311 0.451 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.292 -8.255 0.380 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 1.358 -6.628 1.203 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.530 -6.676 -1.816 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 -0.545 -5.020 1.612 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.032 -6.226 -0.235 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.054 -6.272 -2.745 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.777 -5.267 0.761 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.543 -4.350 0.162 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.538 -4.553 -1.830 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 -0.001 -4.060 -1.287 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.552 -4.222 0.018 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.325 -1.936 1.846 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.340 -2.764 -0.318 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 0.195 -1.145 -2.305 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.150 -0.849 -2.257 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.549 -1.895 -2.173 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.796 -1.033 -0.698 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.180 0.716 -0.715 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.140 -0.637 -0.959 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 0.038 -0.624 0.188 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 0.357 0.707 0.414 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.205 -2.591 -1.244 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 0.391 -3.512 -2.405 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.408 -4.964 -1.114 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 1.055 -4.625 -0.825 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.050 -4.727 0.235 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.496 -3.708 -0.709 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.101 -5.302 -2.081 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.593 -5.179 -3.297 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.868 -5.469 -1.366 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -1.511 -3.990 0.206 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.852 -5.734 -1.172 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.950 -7.158 -1.475 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.437 -7.768 -2.869 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.904 -8.053 -2.568 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.628 -6.042 -0.707 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.953 -5.925 0.173 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.886 -5.166 -0.950 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -3.194 -5.330 -2.665 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.103 -5.650 -3.680 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.123 -4.741 -2.198 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -2.543 -4.054 -2.067 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.245 -3.138 -3.419 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.689 -3.144 -3.156 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.506 -3.753 -2.712 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -3.516 -2.340 -3.617 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.565 -1.285 -4.586 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.480 0.325 -3.532 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.124 0.087 -3.906 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -3.029 -0.278 -3.397 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -3.450 0.048 -3.487 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.447 -0.484 -3.543 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -2.144 0.988 -1.194 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.693 -0.293 -4.111 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -1.739 0.311 0.436 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.199 -1.597 -0.996 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.914 -2.317 -0.035 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.982 -3.692 -2.545 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.255 -3.001 -0.447 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.866 -3.840 -3.353 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -4.208 -3.698 -1.317 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.754 -4.162 -2.958 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.619 -4.710 -4.359 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.650 -4.764 -2.892 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.198 -4.835 -2.593 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.346 -4.889 -3.199 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.636 -5.849 -3.546 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.781 -5.783 1.735 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.095 -6.445 -3.931 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -6.005 -5.400 -0.319 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.486 -5.486 -2.578 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.139 -6.765 -0.435 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -6.741 -6.537 -2.047 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.296 -5.401 -2.983 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -7.093 -5.375 -1.941 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.516 -5.442 -1.305 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.346 -6.052 -1.431 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.276 -5.310 0.022 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.103 -5.145 -2.492 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.135 -6.032 -2.059 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -5.620 -3.978 -1.053 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.156 -6.952 -0.874 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -5.642 -5.785 1.524 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.471 -5.922 -1.908 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.366 -7.136 -1.166 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -4.597 -7.735 -2.915 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.933 -7.118 -2.183 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.470 -7.293 -3.765 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -5.435 -5.812 -1.628 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.303 -5.239 0.202 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -8.441 -4.831 -0.505 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.488 -4.273 0.657 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -6.907 -6.081 -1.228 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -8.319 -5.537 -2.634 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.450 -4.987 -1.012 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.896 -5.502 0.094 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -7.125 -5.303 0.522 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.040 -7.265 2.875 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.297 -6.615 1.485 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.306 -7.258 1.463 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.234 -6.080 0.751 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.802 -5.648 1.113 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -11.034 -5.292 -0.196 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.849 -5.993 1.349 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.845 -4.853 0.458 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.453 -6.026 2.987 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.219 -3.746 2.162 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.933 -3.219 1.644 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.251 -3.193 3.036 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -8.652 -3.500 3.619 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.234 -5.049 2.995 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.934 -4.059 0.203 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.091 -4.862 2.504 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -8.920 -5.484 2.971 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.669 -6.636 2.128 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -10.004 -5.300 -1.237 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.432 -6.469 -0.926 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.200 -5.160 3.378 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.962 -5.046 2.684 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.935 -4.696 1.658 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.210 -4.012 -0.896 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.538 -2.747 2.363 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.908 -4.178 2.578 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.179 -3.932 2.939 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.411 -4.542 -0.141 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.539 -5.028 2.367 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.804 -5.138 0.592 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -11.413 -5.785 4.686 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.084 -6.747 3.869 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.711 -6.820 2.821 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.451 -5.124 3.281 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.484 -4.860 3.171 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.777 -3.519 2.348 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -12.237 -4.210 4.931 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.209 -2.627 3.849 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.725 -3.579 2.761 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.138 -2.774 4.349 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -13.481 -2.149 3.047 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -15.067 -3.012 0.457 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.869 -3.727 -0.529 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.105 -3.697 4.361 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.106 -2.369 4.726 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -16.121 -3.538 0.997 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.551 -1.781 6.689 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.147 -5.767 0.167 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.920 -4.814 1.038 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -15.879 -5.194 0.155 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -15.881 -5.610 -2.113 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.251 -4.029 -2.641 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -13.985 -4.250 5.052 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -13.720 -3.891 5.708 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.982 -3.094 1.766 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.488 -1.746 0.388 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.496 -2.296 0.221 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.497 -2.844 3.530 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -13.727 -1.934 3.102 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -15.148 -1.511 0.131 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.180 -1.757 3.396 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.995 -2.603 5.044 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.976 -1.792 -1.060 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -16.234 -2.972 3.028 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -14.758 -0.542 4.675 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -14.936 0.547 5.108 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.770 0.223 5.033 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.347 0.652 4.169 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -13.955 0.211 4.304 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.769 1.127 3.069 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.901 0.466 2.142 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -13.714 0.265 3.183 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.226 0.436 3.036 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.937 -1.026 2.556 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.354 -1.531 1.064 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.138 -0.038 4.394 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -15.341 1.055 -0.331 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -13.720 3.090 1.514 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.839 0.839 1.486 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.689 0.692 -2.460 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.607 -0.108 -1.555 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.461 0.059 3.541 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.837 -0.555 1.361 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -15.557 -1.031 -0.153 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.488 -0.578 -0.531 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.634 -1.190 0.968 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.264 -0.800 0.158 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.767 0.868 1.994 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.649 1.726 3.029 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -13.660 0.882 1.715 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -13.528 1.286 3.094 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -12.574 1.034 4.659 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.224 0.723 3.674 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.493 1.430 4.178 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.475 3.069 4.212 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.952 3.396 2.741 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.415 2.895 5.000 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.890 3.592 2.826 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.391 4.533 4.546 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -13.210 4.572 -0.169 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.489 4.305 2.788 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.443 6.150 2.691 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -9.939 4.837 3.831 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -10.956 5.358 3.987 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.104 4.597 0.461 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.275 4.494 2.617 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.327 4.555 1.239 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.599 2.949 1.998 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.642 2.441 1.426 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.853 5.110 2.188 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -14.191 5.296 0.400 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -11.358 5.122 5.698 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.428 6.506 4.152 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -11.996 4.487 5.032 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.419 4.230 -1.293 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.837 3.093 0.588 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.845 4.186 -0.009 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -10.813 5.004 2.589 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -9.667 4.968 2.537 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.949 5.305 1.472 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.780 5.677 -0.281 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.363 5.202 4.265 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.776 4.996 1.963 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -8.903 4.349 5.332 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.573 6.102 2.273 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -8.941 6.647 4.020 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -8.665 6.500 4.690 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.293 6.156 2.438 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.662 6.205 4.138 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -9.092 7.212 -0.352 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.286 7.019 3.394 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.673 7.049 -0.173 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -6.692 5.595 3.865 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.651 6.992 2.278 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.568 6.840 1.227 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.472 6.538 -0.161 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.714 6.936 1.660 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -9.079 6.505 -1.430 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.380 7.656 0.245 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.437 8.510 1.074 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.788 6.198 -0.571 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.301 7.791 0.944 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -9.703 6.858 -3.188 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.155 8.195 -1.349 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.075 8.405 3.692 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.704 8.844 0.352 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.076 7.596 1.879 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.700 5.872 -0.631 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.616 5.951 2.895 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -9.106 4.923 1.009 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -7.198 6.738 1.997 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.578 6.309 1.319 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.659 6.687 1.498 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -5.810 7.437 2.974 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.111 6.947 1.448 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -7.104 5.640 0.260 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.002 6.663 2.577 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.485 7.245 0.950 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.404 9.597 1.585 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.714 9.024 -0.223 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -4.500 7.299 1.567 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.178 7.726 0.999 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.111 7.858 -2.268 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.074 7.434 0.422 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.816 7.755 -0.656 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.217 5.927 1.318 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.072 7.184 -1.702 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.371 7.044 -1.073 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.352 6.335 0.302 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -4.856 6.873 0.845 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -4.233 8.136 -1.928 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.264 8.050 -2.373 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.897 5.040 -4.026 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.889 5.081 -2.909 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -5.220 5.822 -3.656 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -6.302 6.753 -3.808 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.238 6.707 -4.211 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.248 7.209 -5.021 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -4.306 8.191 -3.537 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.074 6.601 -2.860 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.989 5.626 -1.806 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.534 5.423 -1.794 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.646 5.814 -0.298 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.144 7.731 -1.862 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -6.228 6.483 -1.347 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -3.977 7.687 0.153 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.379 7.943 0.639 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.771 6.435 -2.069 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -2.649 7.200 -1.371 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.516 6.322 -2.717 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.589 6.829 -3.617 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.770 8.414 -3.839 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.923 7.416 -3.005 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -3.081 6.633 -3.156 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.888 6.446 -4.319 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.609 5.553 -4.903 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -3.498 5.377 -4.323 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.982 5.024 -5.254 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.551 4.255 -4.171 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.600 4.632 -3.575 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.730 4.914 -3.767 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.569 3.944 -2.550 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.491 4.310 -2.327 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.394 4.455 -2.289 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -3.073 4.636 -1.119 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.282 3.077 -3.694 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.270 1.935 -4.484 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.509 1.676 -1.951 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.515 2.865 0.764 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.926 2.649 0.657 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.357 2.948 -0.561 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.114 2.057 1.023 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -1.842 4.499 0.214 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.562 3.912 -0.439 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -0.572 4.940 -4.017 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.606 2.858 -2.306 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.815 4.198 -2.796 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.703 3.928 -4.624 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.070 5.618 -4.005 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.487 4.359 -0.874 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.480 4.456 -3.591 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.576 5.905 -6.123 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -2.150 4.723 -7.825 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.141 5.449 -6.731 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.206 3.908 -5.393 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.005 3.707 -6.017 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.995 4.100 -4.871 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.844 4.513 -4.113 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.316 2.661 -6.698 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.775 2.981 -6.467 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.155 2.616 -4.989 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.871 2.301 -5.121 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.520 1.702 -4.001 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.173 2.350 -3.544 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.491 4.515 -1.911 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.504 3.486 -2.402 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.538 1.687 -2.163 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.152 0.493 -2.803 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.331 0.857 -2.023 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.172 3.292 -1.131 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.041 2.444 0.447 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.389 2.678 -1.135 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.392 1.441 -0.453 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.434 3.750 -0.767 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 0.167 3.455 -0.928 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.416 1.967 -5.204 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.475 1.909 -3.863 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.434 1.592 -5.544 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.088 1.714 -5.019 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.440 3.198 -4.478 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.365 3.027 -5.293 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.076 2.677 -6.427 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.210 3.179 -6.847 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.879 2.835 -7.626 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.965 2.591 -7.908 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 0.143 1.432 -6.596 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.454 1.231 -6.780 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.251 0.903 -6.482 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.442 1.277 -6.204 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 2.366 -0.551 -5.769 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 2.339 1.034 -5.406 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 2.304 -0.188 -5.234 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.248 -0.204 -4.442 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.273 -0.842 -3.696 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.346 0.021 -4.248 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.613 0.851 -4.376 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.142 1.299 -4.088 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.800 -0.281 -3.622 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.180 -1.840 -3.994 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.613 0.692 -2.236 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.103 3.236 -1.482 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.393 2.592 -0.501 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.780 2.203 -0.401 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.739 1.232 -0.224 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.838 2.615 -1.725 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.020 2.656 -2.306 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.826 -0.512 -4.639 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.726 -0.374 -3.423 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.481 -0.707 -5.863 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.214 -0.929 -5.468 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.492 1.207 -6.270 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 3.014 1.580 -4.489 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.786 1.184 -5.548 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.128 -0.096 -7.694 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.714 0.722 -7.896 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.642 0.210 -7.938 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.372 -1.457 -6.247 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.940 -1.777 -6.511 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 2.675 -0.997 -5.897 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.196 -1.173 -5.634 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.682 -2.308 -5.389 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 3.596 -1.782 -5.524 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.625 -0.973 -5.257 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.170 -1.215 -4.301 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.112 -2.005 -3.895 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.833 -0.051 -4.344 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.845 2.041 -3.711 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.544 0.642 -4.502 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 5.236 0.409 -3.841 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.216 -1.302 -2.794 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.803 1.009 -1.449 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.025 0.247 -1.015 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.593 0.351 -2.772 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.928 1.276 -1.254 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.290 1.766 -1.886 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 2.715 0.634 -2.380 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.996 -1.064 -4.057 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.960 -0.181 -4.238 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.081 -1.712 -4.630 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.229 -1.707 -4.456 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 4.974 -0.959 -6.003 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.897 -1.466 -4.475 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.215 -1.671 -5.849 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.837 -1.266 -7.175 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 5.402 -2.197 -7.254 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.863 0.038 -7.583 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.614 -1.220 -5.717 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.052 -3.663 -5.117 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 7.287 -1.507 -5.649 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.429 -1.903 -4.769 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.034 -3.058 -4.563 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.612 -3.221 -4.390 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.001 0.408 -3.690 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.529 -2.477 -3.598 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.427 -2.168 -3.188 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 8.717 -2.186 -3.715 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.829 -0.843 -3.243 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.612 -1.130 -1.260 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.956 0.079 0.503 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.835 -1.644 0.902 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.714 -1.789 0.247 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.113 0.001 1.039 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.921 0.942 -0.642 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.535 1.526 0.616 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 8.693 1.318 -2.756 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.233 3.154 0.703 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.883 0.445 -2.595 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.726 -0.595 -2.848 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.853 0.769 -2.686 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.133 0.583 -3.616 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.535 0.135 -4.255 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.347 -0.300 -3.071 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.498 -3.364 -2.678 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.118 -2.142 -2.933 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.782 -0.943 -5.104 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.819 -1.149 -3.375 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.445 -2.523 -4.544 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.649 -3.781 -4.910 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.141 -3.208 -6.090 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.874 -3.349 -5.254 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.392 -1.723 -4.429 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.487 -1.928 -4.031 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.319 -3.202 -3.238 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.708 -1.114 -4.537 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.688 -2.378 -4.189 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.506 -3.348 -2.022 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.550 -0.224 -2.700 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.503 -0.604 -1.884 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.450 -1.552 -0.242 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.418 0.971 -2.066 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.093 0.339 -2.928 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.394 0.715 -1.821 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.618 -0.165 -0.411 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 8.728 1.012 1.170 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.174 2.567 -0.516 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.006 2.724 -1.580 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.151 2.360 -0.272 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 7.613 2.561 -0.060 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.255 2.296 0.623 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.648 0.234 -3.675 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.059 0.287 -1.740 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.952 -1.193 -0.785 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.795 0.066 -1.680 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.365 -2.907 -1.660 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.227 -3.204 -0.617 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.888 -1.290 -3.040 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.724 -0.926 -2.662 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.927 -2.817 -1.971 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.356 1.129 -4.109 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.776 -0.842 -3.680 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.477 -0.985 -4.419 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.986 0.768 -2.777 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.660 -0.705 -1.324 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.411 -1.635 -1.976 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.122 -2.117 -2.436 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.830 0.232 -0.058 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 11.915 -3.289 -1.324 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.001 -0.722 -0.902 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.023 2.309 -1.108 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.220 -1.516 1.601 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 13.168 -1.007 0.325 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 12.254 -0.286 -0.886 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 10.949 0.469 -0.789 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.401 2.004 -0.197 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.084 2.459 1.484 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.634 3.932 -0.535 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.565 4.541 -0.154 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.892 2.182 -0.071 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.204 2.215 -1.163 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.802 2.575 1.194 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.546 1.387 -1.672 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.515 1.748 -1.932 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.387 3.061 -1.523 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 11.997 3.953 0.514 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.193 -1.429 0.700 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.648 -1.481 1.293 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.522 0.781 -0.328 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.901 1.206 -1.713 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.898 1.790 -1.632 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.913 -3.186 0.137 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 =7956.689 grad(E)=218.076 E(BOND)=2374.881 E(ANGL)=2944.485 | | E(DIHE)=0.000 E(IMPR)=809.743 E(VDW )=90.682 E(CDIH)=193.519 | | E(NOE )=1412.261 E(PLAN)=131.119 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 7956.69 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 17892 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =25198.360 grad(E)=209.836 E(BOND)=3004.114 E(ANGL)=7896.012 | | E(DIHE)=0.000 E(IMPR)=1458.272 E(VDW )=191.271 E(CDIH)=1161.496 | | E(NOE )=11109.161 E(PLAN)=378.035 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 25198.4 (real) X-PLOR>if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 11812 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21550.938 E(kin)=6036.730 temperature=2991.453 | | Etotal =15514.208 grad(E)=325.768 E(BOND)=2374.881 E(ANGL)=2944.485 | | E(DIHE)=0.000 E(IMPR)=809.743 E(VDW )=100.971 E(CDIH)=7740.748 | | E(NOE )=1412.261 E(PLAN)=131.119 | ------------------------------------------------------------------------------- NBONDS: found 11837 intra-atom interactions NBONDS: found 11847 intra-atom interactions NBONDS: found 11863 intra-atom interactions NBONDS: found 11897 intra-atom interactions NBONDS: found 11889 intra-atom interactions NBONDS: found 11832 intra-atom interactions NBONDS: found 11770 intra-atom interactions NBONDS: found 11752 intra-atom interactions NBONDS: found 11708 intra-atom interactions NBONDS: found 11707 intra-atom interactions NBONDS: found 11641 intra-atom interactions NBONDS: found 11586 intra-atom interactions NBONDS: found 11559 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11463 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15870.085 E(kin)=6091.049 temperature=3018.370 | | Etotal =9779.036 grad(E)=215.187 E(BOND)=2122.988 E(ANGL)=3480.966 | | E(DIHE)=0.000 E(IMPR)=1306.514 E(VDW )=88.585 E(CDIH)=884.249 | | E(NOE )=1750.889 E(PLAN)=144.845 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.02318 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 11463 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15880.069 E(kin)=6091.049 temperature=3018.370 | | Etotal =9789.021 grad(E)=215.187 E(BOND)=2122.988 E(ANGL)=3480.966 | | E(DIHE)=0.000 E(IMPR)=1306.514 E(VDW )=98.569 E(CDIH)=884.249 | | E(NOE )=1750.889 E(PLAN)=144.845 | ------------------------------------------------------------------------------- NBONDS: found 11398 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11227 intra-atom interactions NBONDS: found 11214 intra-atom interactions NBONDS: found 11169 intra-atom interactions NBONDS: found 11090 intra-atom interactions NBONDS: found 11026 intra-atom interactions NBONDS: found 10943 intra-atom interactions NBONDS: found 10877 intra-atom interactions NBONDS: found 10835 intra-atom interactions NBONDS: found 10811 intra-atom interactions NBONDS: found 10792 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15280.086 E(kin)=5801.438 temperature=2874.856 | | Etotal =9478.648 grad(E)=224.147 E(BOND)=2058.974 E(ANGL)=3271.494 | | E(DIHE)=0.000 E(IMPR)=1396.136 E(VDW )=86.793 E(CDIH)=508.496 | | E(NOE )=1967.119 E(PLAN)=189.635 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.991330 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 10781 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15289.867 E(kin)=5801.438 temperature=2874.856 | | Etotal =9488.430 grad(E)=224.147 E(BOND)=2058.974 E(ANGL)=3271.494 | | E(DIHE)=0.000 E(IMPR)=1396.136 E(VDW )=96.575 E(CDIH)=508.496 | | E(NOE )=1967.119 E(PLAN)=189.635 | ------------------------------------------------------------------------------- NBONDS: found 10784 intra-atom interactions NBONDS: found 10761 intra-atom interactions NBONDS: found 10679 intra-atom interactions NBONDS: found 10649 intra-atom interactions NBONDS: found 10615 intra-atom interactions NBONDS: found 10588 intra-atom interactions NBONDS: found 10601 intra-atom interactions NBONDS: found 10511 intra-atom interactions NBONDS: found 10447 intra-atom interactions NBONDS: found 10386 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10345 intra-atom interactions NBONDS: found 10329 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14747.867 E(kin)=5670.411 temperature=2809.927 | | Etotal =9077.456 grad(E)=211.413 E(BOND)=1891.621 E(ANGL)=3042.202 | | E(DIHE)=0.000 E(IMPR)=1717.800 E(VDW )=83.565 E(CDIH)=243.006 | | E(NOE )=2013.778 E(PLAN)=85.485 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.985939 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 10307 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14757.192 E(kin)=5670.411 temperature=2809.927 | | Etotal =9086.781 grad(E)=211.414 E(BOND)=1891.621 E(ANGL)=3042.202 | | E(DIHE)=0.000 E(IMPR)=1717.800 E(VDW )=92.890 E(CDIH)=243.006 | | E(NOE )=2013.778 E(PLAN)=85.485 | ------------------------------------------------------------------------------- NBONDS: found 10302 intra-atom interactions NBONDS: found 10247 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10114 intra-atom interactions NBONDS: found 10081 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10049 intra-atom interactions NBONDS: found 9999 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 9990 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 9996 intra-atom interactions NBONDS: found 9963 intra-atom interactions NBONDS: found 9961 intra-atom interactions NBONDS: found 9988 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14101.177 E(kin)=6014.924 temperature=2980.648 | | Etotal =8086.253 grad(E)=202.271 E(BOND)=1859.826 E(ANGL)=2965.780 | | E(DIHE)=0.000 E(IMPR)=824.048 E(VDW )=82.084 E(CDIH)=169.344 | | E(NOE )=2149.553 E(PLAN)=35.618 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.06452 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9966 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14110.313 E(kin)=6014.924 temperature=2980.648 | | Etotal =8095.389 grad(E)=202.272 E(BOND)=1859.826 E(ANGL)=2965.780 | | E(DIHE)=0.000 E(IMPR)=824.048 E(VDW )=91.220 E(CDIH)=169.344 | | E(NOE )=2149.553 E(PLAN)=35.618 | ------------------------------------------------------------------------------- NBONDS: found 9952 intra-atom interactions NBONDS: found 9960 intra-atom interactions NBONDS: found 9953 intra-atom interactions NBONDS: found 9939 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9933 intra-atom interactions NBONDS: found 9913 intra-atom interactions NBONDS: found 9905 intra-atom interactions NBONDS: found 9909 intra-atom interactions NBONDS: found 9890 intra-atom interactions NBONDS: found 9920 intra-atom interactions NBONDS: found 9929 intra-atom interactions NBONDS: found 9949 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9881 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9841 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9836 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11503.110 E(kin)=5600.154 temperature=2775.111 | | Etotal =5902.956 grad(E)=181.004 E(BOND)=1586.727 E(ANGL)=2275.379 | | E(DIHE)=0.000 E(IMPR)=615.604 E(VDW )=84.984 E(CDIH)=64.916 | | E(NOE )=1209.801 E(PLAN)=65.546 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9815 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11512.560 E(kin)=5600.154 temperature=2775.111 | | Etotal =5912.407 grad(E)=181.005 E(BOND)=1586.727 E(ANGL)=2275.379 | | E(DIHE)=0.000 E(IMPR)=615.604 E(VDW )=94.434 E(CDIH)=64.916 | | E(NOE )=1209.801 E(PLAN)=65.546 | ------------------------------------------------------------------------------- NBONDS: found 9788 intra-atom interactions NBONDS: found 9755 intra-atom interactions NBONDS: found 9757 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9709 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9737 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9702 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9694 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10705.884 E(kin)=5533.057 temperature=2741.862 | | Etotal =5172.827 grad(E)=174.285 E(BOND)=1503.589 E(ANGL)=2159.011 | | E(DIHE)=0.000 E(IMPR)=518.610 E(VDW )=95.013 E(CDIH)=9.036 | | E(NOE )=848.817 E(PLAN)=38.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01550 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9670 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10716.480 E(kin)=5533.057 temperature=2741.862 | | Etotal =5183.423 grad(E)=174.285 E(BOND)=1503.589 E(ANGL)=2159.011 | | E(DIHE)=0.000 E(IMPR)=518.610 E(VDW )=105.608 E(CDIH)=9.036 | | E(NOE )=848.817 E(PLAN)=38.751 | ------------------------------------------------------------------------------- NBONDS: found 9656 intra-atom interactions NBONDS: found 9673 intra-atom interactions NBONDS: found 9659 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9639 intra-atom interactions NBONDS: found 9649 intra-atom interactions NBONDS: found 9664 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9562 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9554 intra-atom interactions NBONDS: found 9565 intra-atom interactions NBONDS: found 9590 intra-atom interactions NBONDS: found 9625 intra-atom interactions NBONDS: found 9618 intra-atom interactions NBONDS: found 9596 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9865.100 E(kin)=5458.878 temperature=2705.103 | | Etotal =4406.222 grad(E)=162.070 E(BOND)=1198.773 E(ANGL)=1772.716 | | E(DIHE)=0.000 E(IMPR)=554.712 E(VDW )=100.622 E(CDIH)=39.503 | | E(NOE )=709.544 E(PLAN)=30.353 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.02079 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9596 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9876.322 E(kin)=5458.878 temperature=2705.103 | | Etotal =4417.443 grad(E)=162.070 E(BOND)=1198.773 E(ANGL)=1772.716 | | E(DIHE)=0.000 E(IMPR)=554.712 E(VDW )=111.843 E(CDIH)=39.503 | | E(NOE )=709.544 E(PLAN)=30.353 | ------------------------------------------------------------------------------- NBONDS: found 9603 intra-atom interactions NBONDS: found 9635 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9713 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9727 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9790 intra-atom interactions NBONDS: found 9808 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9875 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9851 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9963.767 E(kin)=5141.398 temperature=2547.779 | | Etotal =4822.369 grad(E)=174.077 E(BOND)=1360.035 E(ANGL)=1913.690 | | E(DIHE)=0.000 E(IMPR)=597.391 E(VDW )=115.401 E(CDIH)=28.453 | | E(NOE )=764.357 E(PLAN)=43.042 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.979915 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9875 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9976.556 E(kin)=5141.398 temperature=2547.779 | | Etotal =4835.158 grad(E)=174.078 E(BOND)=1360.035 E(ANGL)=1913.690 | | E(DIHE)=0.000 E(IMPR)=597.391 E(VDW )=128.190 E(CDIH)=28.453 | | E(NOE )=764.357 E(PLAN)=43.042 | ------------------------------------------------------------------------------- NBONDS: found 9937 intra-atom interactions NBONDS: found 9945 intra-atom interactions NBONDS: found 9939 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9802 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9708 intra-atom interactions NBONDS: found 9675 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9532 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9884.589 E(kin)=5126.985 temperature=2540.636 | | Etotal =4757.604 grad(E)=166.274 E(BOND)=1414.742 E(ANGL)=1781.630 | | E(DIHE)=0.000 E(IMPR)=569.246 E(VDW )=106.031 E(CDIH)=13.934 | | E(NOE )=838.598 E(PLAN)=33.423 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.996328 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9497 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9896.250 E(kin)=5126.985 temperature=2540.636 | | Etotal =4769.265 grad(E)=166.274 E(BOND)=1414.742 E(ANGL)=1781.630 | | E(DIHE)=0.000 E(IMPR)=569.246 E(VDW )=117.691 E(CDIH)=13.934 | | E(NOE )=838.598 E(PLAN)=33.423 | ------------------------------------------------------------------------------- NBONDS: found 9475 intra-atom interactions NBONDS: found 9462 intra-atom interactions NBONDS: found 9434 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9424 intra-atom interactions NBONDS: found 9381 intra-atom interactions NBONDS: found 9385 intra-atom interactions NBONDS: found 9377 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9399 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10006.812 E(kin)=5111.547 temperature=2532.986 | | Etotal =4895.265 grad(E)=162.121 E(BOND)=1378.516 E(ANGL)=1863.338 | | E(DIHE)=0.000 E(IMPR)=619.896 E(VDW )=114.395 E(CDIH)=43.548 | | E(NOE )=838.023 E(PLAN)=37.550 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01319 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9392 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10019.434 E(kin)=5111.547 temperature=2532.986 | | Etotal =4907.887 grad(E)=162.123 E(BOND)=1378.516 E(ANGL)=1863.338 | | E(DIHE)=0.000 E(IMPR)=619.896 E(VDW )=127.017 E(CDIH)=43.548 | | E(NOE )=838.023 E(PLAN)=37.550 | ------------------------------------------------------------------------------- NBONDS: found 9361 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9362 intra-atom interactions NBONDS: found 9324 intra-atom interactions NBONDS: found 9275 intra-atom interactions NBONDS: found 9234 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9204 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9127 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9850.680 E(kin)=5021.336 temperature=2488.283 | | Etotal =4829.345 grad(E)=165.503 E(BOND)=1311.588 E(ANGL)=1960.945 | | E(DIHE)=0.000 E(IMPR)=575.220 E(VDW )=89.732 E(CDIH)=46.463 | | E(NOE )=792.894 E(PLAN)=52.502 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01563 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9121 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9860.286 E(kin)=5021.336 temperature=2488.283 | | Etotal =4838.951 grad(E)=165.504 E(BOND)=1311.588 E(ANGL)=1960.945 | | E(DIHE)=0.000 E(IMPR)=575.220 E(VDW )=99.338 E(CDIH)=46.463 | | E(NOE )=792.894 E(PLAN)=52.502 | ------------------------------------------------------------------------------- NBONDS: found 9116 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9058 intra-atom interactions NBONDS: found 9060 intra-atom interactions NBONDS: found 9047 intra-atom interactions NBONDS: found 9072 intra-atom interactions NBONDS: found 9100 intra-atom interactions NBONDS: found 9092 intra-atom interactions NBONDS: found 9070 intra-atom interactions NBONDS: found 9072 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9406.850 E(kin)=4886.047 temperature=2421.242 | | Etotal =4520.803 grad(E)=160.181 E(BOND)=1316.047 E(ANGL)=1843.014 | | E(DIHE)=0.000 E(IMPR)=479.524 E(VDW )=92.203 E(CDIH)=38.412 | | E(NOE )=721.044 E(PLAN)=30.559 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.00885 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9057 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9416.659 E(kin)=4886.047 temperature=2421.242 | | Etotal =4530.611 grad(E)=160.183 E(BOND)=1316.047 E(ANGL)=1843.014 | | E(DIHE)=0.000 E(IMPR)=479.524 E(VDW )=102.012 E(CDIH)=38.412 | | E(NOE )=721.044 E(PLAN)=30.559 | ------------------------------------------------------------------------------- NBONDS: found 9160 intra-atom interactions NBONDS: found 9153 intra-atom interactions NBONDS: found 9198 intra-atom interactions NBONDS: found 9200 intra-atom interactions NBONDS: found 9227 intra-atom interactions NBONDS: found 9237 intra-atom interactions NBONDS: found 9240 intra-atom interactions NBONDS: found 9257 intra-atom interactions NBONDS: found 9270 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9182.710 E(kin)=4577.499 temperature=2268.343 | | Etotal =4605.211 grad(E)=163.050 E(BOND)=1207.901 E(ANGL)=2027.471 | | E(DIHE)=0.000 E(IMPR)=470.973 E(VDW )=140.945 E(CDIH)=44.429 | | E(NOE )=676.834 E(PLAN)=36.657 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.965252 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9300 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9198.147 E(kin)=4577.499 temperature=2268.343 | | Etotal =4620.648 grad(E)=163.050 E(BOND)=1207.901 E(ANGL)=2027.471 | | E(DIHE)=0.000 E(IMPR)=470.973 E(VDW )=156.382 E(CDIH)=44.429 | | E(NOE )=676.834 E(PLAN)=36.657 | ------------------------------------------------------------------------------- NBONDS: found 9259 intra-atom interactions NBONDS: found 9281 intra-atom interactions NBONDS: found 9308 intra-atom interactions NBONDS: found 9317 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9268 intra-atom interactions NBONDS: found 9274 intra-atom interactions NBONDS: found 9287 intra-atom interactions NBONDS: found 9291 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9126.580 E(kin)=4549.910 temperature=2254.672 | | Etotal =4576.669 grad(E)=166.597 E(BOND)=1332.139 E(ANGL)=1851.584 | | E(DIHE)=0.000 E(IMPR)=483.745 E(VDW )=180.624 E(CDIH)=24.571 | | E(NOE )=661.671 E(PLAN)=42.336 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.980292 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9311 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9146.553 E(kin)=4549.910 temperature=2254.672 | | Etotal =4596.643 grad(E)=166.597 E(BOND)=1332.139 E(ANGL)=1851.584 | | E(DIHE)=0.000 E(IMPR)=483.745 E(VDW )=200.598 E(CDIH)=24.571 | | E(NOE )=661.671 E(PLAN)=42.336 | ------------------------------------------------------------------------------- NBONDS: found 9325 intra-atom interactions NBONDS: found 9303 intra-atom interactions NBONDS: found 9271 intra-atom interactions NBONDS: found 9255 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9260 intra-atom interactions NBONDS: found 9278 intra-atom interactions NBONDS: found 9233 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9161.945 E(kin)=4763.817 temperature=2360.671 | | Etotal =4398.128 grad(E)=158.192 E(BOND)=1315.046 E(ANGL)=1652.100 | | E(DIHE)=0.000 E(IMPR)=511.924 E(VDW )=207.118 E(CDIH)=32.654 | | E(NOE )=632.409 E(PLAN)=46.876 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.04919 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 9234 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9184.974 E(kin)=4763.817 temperature=2360.671 | | Etotal =4421.157 grad(E)=158.194 E(BOND)=1315.046 E(ANGL)=1652.100 | | E(DIHE)=0.000 E(IMPR)=511.924 E(VDW )=230.147 E(CDIH)=32.654 | | E(NOE )=632.409 E(PLAN)=46.876 | ------------------------------------------------------------------------------- NBONDS: found 9189 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9152 intra-atom interactions NBONDS: found 9120 intra-atom interactions NBONDS: found 9043 intra-atom interactions NBONDS: found 9039 intra-atom interactions NBONDS: found 8993 intra-atom interactions NBONDS: found 8990 intra-atom interactions NBONDS: found 8963 intra-atom interactions NBONDS: found 8946 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8804.748 E(kin)=4303.366 temperature=2132.498 | | Etotal =4501.383 grad(E)=159.260 E(BOND)=1343.603 E(ANGL)=1760.341 | | E(DIHE)=0.000 E(IMPR)=565.529 E(VDW )=190.430 E(CDIH)=35.244 | | E(NOE )=562.911 E(PLAN)=43.324 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.969317 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 8946 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8825.852 E(kin)=4303.366 temperature=2132.498 | | Etotal =4522.487 grad(E)=159.260 E(BOND)=1343.603 E(ANGL)=1760.341 | | E(DIHE)=0.000 E(IMPR)=565.529 E(VDW )=211.534 E(CDIH)=35.244 | | E(NOE )=562.911 E(PLAN)=43.324 | ------------------------------------------------------------------------------- NBONDS: found 8902 intra-atom interactions NBONDS: found 8900 intra-atom interactions NBONDS: found 8925 intra-atom interactions NBONDS: found 8920 intra-atom interactions NBONDS: found 8877 intra-atom interactions NBONDS: found 8828 intra-atom interactions NBONDS: found 8815 intra-atom interactions NBONDS: found 8801 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8419.828 E(kin)=4303.473 temperature=2132.551 | | Etotal =4116.356 grad(E)=152.809 E(BOND)=1196.822 E(ANGL)=1788.605 | | E(DIHE)=0.000 E(IMPR)=472.623 E(VDW )=163.915 E(CDIH)=25.833 | | E(NOE )=437.054 E(PLAN)=31.504 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.991884 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 8754 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8437.561 E(kin)=4303.473 temperature=2132.551 | | Etotal =4134.088 grad(E)=152.812 E(BOND)=1196.822 E(ANGL)=1788.605 | | E(DIHE)=0.000 E(IMPR)=472.623 E(VDW )=181.647 E(CDIH)=25.833 | | E(NOE )=437.054 E(PLAN)=31.504 | ------------------------------------------------------------------------------- NBONDS: found 8710 intra-atom interactions NBONDS: found 8609 intra-atom interactions NBONDS: found 8544 intra-atom interactions NBONDS: found 8525 intra-atom interactions NBONDS: found 8383 intra-atom interactions NBONDS: found 8338 intra-atom interactions NBONDS: found 8271 intra-atom interactions NBONDS: found 8225 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8134.756 E(kin)=4301.912 temperature=2131.778 | | Etotal =3832.843 grad(E)=157.887 E(BOND)=1191.690 E(ANGL)=1607.978 | | E(DIHE)=0.000 E(IMPR)=477.045 E(VDW )=107.272 E(CDIH)=16.131 | | E(NOE )=394.802 E(PLAN)=37.925 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01513 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 8169 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8145.740 E(kin)=4301.912 temperature=2131.778 | | Etotal =3843.828 grad(E)=157.888 E(BOND)=1191.690 E(ANGL)=1607.978 | | E(DIHE)=0.000 E(IMPR)=477.045 E(VDW )=118.256 E(CDIH)=16.131 | | E(NOE )=394.802 E(PLAN)=37.925 | ------------------------------------------------------------------------------- NBONDS: found 8152 intra-atom interactions NBONDS: found 8105 intra-atom interactions NBONDS: found 8105 intra-atom interactions NBONDS: found 8079 intra-atom interactions NBONDS: found 8051 intra-atom interactions NBONDS: found 8021 intra-atom interactions NBONDS: found 8004 intra-atom interactions NBONDS: found 8015 intra-atom interactions NBONDS: found 7998 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8094.258 E(kin)=4230.295 temperature=2096.289 | | Etotal =3863.963 grad(E)=150.099 E(BOND)=1059.485 E(ANGL)=1679.622 | | E(DIHE)=0.000 E(IMPR)=470.596 E(VDW )=118.734 E(CDIH)=10.661 | | E(NOE )=469.689 E(PLAN)=55.176 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.02258 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7971 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8106.685 E(kin)=4230.295 temperature=2096.289 | | Etotal =3876.390 grad(E)=150.098 E(BOND)=1059.485 E(ANGL)=1679.622 | | E(DIHE)=0.000 E(IMPR)=470.596 E(VDW )=131.161 E(CDIH)=10.661 | | E(NOE )=469.689 E(PLAN)=55.176 | ------------------------------------------------------------------------------- NBONDS: found 7893 intra-atom interactions NBONDS: found 7890 intra-atom interactions NBONDS: found 7922 intra-atom interactions NBONDS: found 7921 intra-atom interactions NBONDS: found 7850 intra-atom interactions NBONDS: found 7887 intra-atom interactions NBONDS: found 7931 intra-atom interactions NBONDS: found 7950 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8038.303 E(kin)=4045.089 temperature=2004.512 | | Etotal =3993.214 grad(E)=152.992 E(BOND)=1215.086 E(ANGL)=1604.244 | | E(DIHE)=0.000 E(IMPR)=504.795 E(VDW )=114.020 E(CDIH)=17.251 | | E(NOE )=496.445 E(PLAN)=41.373 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.00226 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7928 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8049.866 E(kin)=4045.089 temperature=2004.512 | | Etotal =4004.776 grad(E)=152.993 E(BOND)=1215.086 E(ANGL)=1604.244 | | E(DIHE)=0.000 E(IMPR)=504.795 E(VDW )=125.583 E(CDIH)=17.251 | | E(NOE )=496.445 E(PLAN)=41.373 | ------------------------------------------------------------------------------- NBONDS: found 7946 intra-atom interactions NBONDS: found 7917 intra-atom interactions NBONDS: found 7915 intra-atom interactions NBONDS: found 7888 intra-atom interactions NBONDS: found 7895 intra-atom interactions NBONDS: found 7908 intra-atom interactions NBONDS: found 7883 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7731.791 E(kin)=3893.901 temperature=1929.592 | | Etotal =3837.890 grad(E)=151.901 E(BOND)=1119.092 E(ANGL)=1695.900 | | E(DIHE)=0.000 E(IMPR)=453.181 E(VDW )=90.817 E(CDIH)=32.378 | | E(NOE )=430.416 E(PLAN)=16.105 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.989534 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7921 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7740.639 E(kin)=3893.901 temperature=1929.592 | | Etotal =3846.738 grad(E)=151.902 E(BOND)=1119.092 E(ANGL)=1695.900 | | E(DIHE)=0.000 E(IMPR)=453.181 E(VDW )=99.665 E(CDIH)=32.378 | | E(NOE )=430.416 E(PLAN)=16.105 | ------------------------------------------------------------------------------- NBONDS: found 7908 intra-atom interactions NBONDS: found 7941 intra-atom interactions NBONDS: found 7995 intra-atom interactions NBONDS: found 8001 intra-atom interactions NBONDS: found 8025 intra-atom interactions NBONDS: found 8069 intra-atom interactions NBONDS: found 8088 intra-atom interactions NBONDS: found 8158 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7593.209 E(kin)=3833.139 temperature=1899.482 | | Etotal =3760.069 grad(E)=149.713 E(BOND)=1116.793 E(ANGL)=1564.680 | | E(DIHE)=0.000 E(IMPR)=442.680 E(VDW )=134.472 E(CDIH)=11.742 | | E(NOE )=458.125 E(PLAN)=31.577 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.999727 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 8159 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7606.723 E(kin)=3833.139 temperature=1899.482 | | Etotal =3773.583 grad(E)=149.716 E(BOND)=1116.793 E(ANGL)=1564.680 | | E(DIHE)=0.000 E(IMPR)=442.680 E(VDW )=147.986 E(CDIH)=11.742 | | E(NOE )=458.125 E(PLAN)=31.577 | ------------------------------------------------------------------------------- NBONDS: found 8205 intra-atom interactions NBONDS: found 8261 intra-atom interactions NBONDS: found 8242 intra-atom interactions NBONDS: found 8250 intra-atom interactions NBONDS: found 8255 intra-atom interactions NBONDS: found 8260 intra-atom interactions NBONDS: found 8242 intra-atom interactions NBONDS: found 8234 intra-atom interactions NBONDS: found 8232 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7400.131 E(kin)=3580.174 temperature=1774.127 | | Etotal =3819.957 grad(E)=151.705 E(BOND)=1181.295 E(ANGL)=1584.059 | | E(DIHE)=0.000 E(IMPR)=506.984 E(VDW )=153.755 E(CDIH)=11.384 | | E(NOE )=359.823 E(PLAN)=22.657 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.958987 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 8193 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7415.812 E(kin)=3580.174 temperature=1774.127 | | Etotal =3835.638 grad(E)=151.706 E(BOND)=1181.295 E(ANGL)=1584.059 | | E(DIHE)=0.000 E(IMPR)=506.984 E(VDW )=169.436 E(CDIH)=11.384 | | E(NOE )=359.823 E(PLAN)=22.657 | ------------------------------------------------------------------------------- NBONDS: found 8151 intra-atom interactions NBONDS: found 8066 intra-atom interactions NBONDS: found 8060 intra-atom interactions NBONDS: found 8079 intra-atom interactions NBONDS: found 8063 intra-atom interactions NBONDS: found 7991 intra-atom interactions NBONDS: found 7974 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7151.503 E(kin)=3473.519 temperature=1721.275 | | Etotal =3677.984 grad(E)=147.633 E(BOND)=1154.353 E(ANGL)=1513.624 | | E(DIHE)=0.000 E(IMPR)=482.407 E(VDW )=132.083 E(CDIH)=10.865 | | E(NOE )=356.479 E(PLAN)=28.173 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.956264 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7980 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7164.731 E(kin)=3473.519 temperature=1721.275 | | Etotal =3691.212 grad(E)=147.635 E(BOND)=1154.353 E(ANGL)=1513.624 | | E(DIHE)=0.000 E(IMPR)=482.407 E(VDW )=145.311 E(CDIH)=10.865 | | E(NOE )=356.479 E(PLAN)=28.173 | ------------------------------------------------------------------------------- NBONDS: found 7967 intra-atom interactions NBONDS: found 7958 intra-atom interactions NBONDS: found 7894 intra-atom interactions NBONDS: found 7864 intra-atom interactions NBONDS: found 7879 intra-atom interactions NBONDS: found 7910 intra-atom interactions NBONDS: found 7931 intra-atom interactions NBONDS: found 7884 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6978.267 E(kin)=3458.338 temperature=1713.752 | | Etotal =3519.929 grad(E)=144.131 E(BOND)=1096.445 E(ANGL)=1510.443 | | E(DIHE)=0.000 E(IMPR)=398.896 E(VDW )=154.496 E(CDIH)=33.759 | | E(NOE )=297.548 E(PLAN)=28.343 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.979287 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7896 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6993.843 E(kin)=3458.338 temperature=1713.752 | | Etotal =3535.505 grad(E)=144.130 E(BOND)=1096.445 E(ANGL)=1510.443 | | E(DIHE)=0.000 E(IMPR)=398.896 E(VDW )=170.072 E(CDIH)=33.759 | | E(NOE )=297.548 E(PLAN)=28.343 | ------------------------------------------------------------------------------- NBONDS: found 7901 intra-atom interactions NBONDS: found 7898 intra-atom interactions NBONDS: found 7870 intra-atom interactions NBONDS: found 7788 intra-atom interactions NBONDS: found 7784 intra-atom interactions NBONDS: found 7796 intra-atom interactions NBONDS: found 7751 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6784.559 E(kin)=3422.355 temperature=1695.921 | | Etotal =3362.204 grad(E)=142.930 E(BOND)=1067.061 E(ANGL)=1370.419 | | E(DIHE)=0.000 E(IMPR)=381.078 E(VDW )=132.140 E(CDIH)=15.701 | | E(NOE )=354.143 E(PLAN)=41.661 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.997600 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7750 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6797.443 E(kin)=3422.355 temperature=1695.921 | | Etotal =3375.088 grad(E)=142.933 E(BOND)=1067.061 E(ANGL)=1370.419 | | E(DIHE)=0.000 E(IMPR)=381.078 E(VDW )=145.024 E(CDIH)=15.701 | | E(NOE )=354.143 E(PLAN)=41.661 | ------------------------------------------------------------------------------- NBONDS: found 7784 intra-atom interactions NBONDS: found 7753 intra-atom interactions NBONDS: found 7717 intra-atom interactions NBONDS: found 7754 intra-atom interactions NBONDS: found 7751 intra-atom interactions NBONDS: found 7758 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6602.868 E(kin)=3189.782 temperature=1580.671 | | Etotal =3413.087 grad(E)=142.269 E(BOND)=1066.128 E(ANGL)=1396.826 | | E(DIHE)=0.000 E(IMPR)=415.962 E(VDW )=140.880 E(CDIH)=28.784 | | E(NOE )=321.452 E(PLAN)=43.054 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.957982 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7735 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6616.502 E(kin)=3189.782 temperature=1580.671 | | Etotal =3426.720 grad(E)=142.273 E(BOND)=1066.128 E(ANGL)=1396.826 | | E(DIHE)=0.000 E(IMPR)=415.962 E(VDW )=154.513 E(CDIH)=28.784 | | E(NOE )=321.452 E(PLAN)=43.054 | ------------------------------------------------------------------------------- NBONDS: found 7757 intra-atom interactions NBONDS: found 7785 intra-atom interactions NBONDS: found 7772 intra-atom interactions NBONDS: found 7740 intra-atom interactions NBONDS: found 7664 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7573 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6464.493 E(kin)=3282.880 temperature=1626.805 | | Etotal =3181.612 grad(E)=139.006 E(BOND)=931.818 E(ANGL)=1367.503 | | E(DIHE)=0.000 E(IMPR)=381.822 E(VDW )=131.739 E(CDIH)=9.539 | | E(NOE )=331.206 E(PLAN)=27.985 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01675 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7588 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6477.107 E(kin)=3282.880 temperature=1626.805 | | Etotal =3194.226 grad(E)=139.008 E(BOND)=931.818 E(ANGL)=1367.503 | | E(DIHE)=0.000 E(IMPR)=381.822 E(VDW )=144.353 E(CDIH)=9.539 | | E(NOE )=331.206 E(PLAN)=27.985 | ------------------------------------------------------------------------------- NBONDS: found 7499 intra-atom interactions NBONDS: found 7410 intra-atom interactions NBONDS: found 7389 intra-atom interactions NBONDS: found 7317 intra-atom interactions NBONDS: found 7272 intra-atom interactions NBONDS: found 7295 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6381.118 E(kin)=3153.853 temperature=1562.867 | | Etotal =3227.265 grad(E)=139.223 E(BOND)=992.493 E(ANGL)=1265.450 | | E(DIHE)=0.000 E(IMPR)=435.975 E(VDW )=101.440 E(CDIH)=10.989 | | E(NOE )=400.613 E(PLAN)=20.305 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.00830 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7312 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6390.485 E(kin)=3153.853 temperature=1562.867 | | Etotal =3236.631 grad(E)=139.225 E(BOND)=992.493 E(ANGL)=1265.450 | | E(DIHE)=0.000 E(IMPR)=435.975 E(VDW )=110.807 E(CDIH)=10.989 | | E(NOE )=400.613 E(PLAN)=20.305 | ------------------------------------------------------------------------------- NBONDS: found 7310 intra-atom interactions NBONDS: found 7331 intra-atom interactions NBONDS: found 7356 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7368 intra-atom interactions NBONDS: found 7370 intra-atom interactions NBONDS: found 7352 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6080.149 E(kin)=2996.550 temperature=1484.916 | | Etotal =3083.599 grad(E)=137.509 E(BOND)=859.760 E(ANGL)=1282.005 | | E(DIHE)=0.000 E(IMPR)=435.230 E(VDW )=89.859 E(CDIH)=13.399 | | E(NOE )=379.074 E(PLAN)=24.273 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.989944 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7393 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6087.879 E(kin)=2996.550 temperature=1484.916 | | Etotal =3091.330 grad(E)=137.512 E(BOND)=859.760 E(ANGL)=1282.005 | | E(DIHE)=0.000 E(IMPR)=435.230 E(VDW )=97.589 E(CDIH)=13.399 | | E(NOE )=379.074 E(PLAN)=24.273 | ------------------------------------------------------------------------------- NBONDS: found 7446 intra-atom interactions NBONDS: found 7445 intra-atom interactions NBONDS: found 7438 intra-atom interactions NBONDS: found 7469 intra-atom interactions NBONDS: found 7494 intra-atom interactions NBONDS: found 7521 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5860.756 E(kin)=3023.185 temperature=1498.115 | | Etotal =2837.571 grad(E)=135.436 E(BOND)=828.964 E(ANGL)=1208.022 | | E(DIHE)=0.000 E(IMPR)=387.101 E(VDW )=119.874 E(CDIH)=14.190 | | E(NOE )=247.579 E(PLAN)=31.841 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.03318 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7485 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5871.417 E(kin)=3023.185 temperature=1498.115 | | Etotal =2848.233 grad(E)=135.439 E(BOND)=828.964 E(ANGL)=1208.022 | | E(DIHE)=0.000 E(IMPR)=387.101 E(VDW )=130.535 E(CDIH)=14.190 | | E(NOE )=247.579 E(PLAN)=31.841 | ------------------------------------------------------------------------------- NBONDS: found 7495 intra-atom interactions NBONDS: found 7529 intra-atom interactions NBONDS: found 7536 intra-atom interactions NBONDS: found 7534 intra-atom interactions NBONDS: found 7502 intra-atom interactions NBONDS: found 7519 intra-atom interactions NBONDS: found 7505 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5665.139 E(kin)=2820.930 temperature=1397.889 | | Etotal =2844.209 grad(E)=131.437 E(BOND)=810.108 E(ANGL)=1250.419 | | E(DIHE)=0.000 E(IMPR)=345.608 E(VDW )=124.949 E(CDIH)=19.456 | | E(NOE )=269.657 E(PLAN)=24.011 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.998492 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7505 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5676.411 E(kin)=2820.930 temperature=1397.889 | | Etotal =2855.481 grad(E)=131.444 E(BOND)=810.108 E(ANGL)=1250.419 | | E(DIHE)=0.000 E(IMPR)=345.608 E(VDW )=136.221 E(CDIH)=19.456 | | E(NOE )=269.657 E(PLAN)=24.011 | ------------------------------------------------------------------------------- NBONDS: found 7546 intra-atom interactions NBONDS: found 7587 intra-atom interactions NBONDS: found 7605 intra-atom interactions NBONDS: found 7578 intra-atom interactions NBONDS: found 7586 intra-atom interactions NBONDS: found 7632 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5464.173 E(kin)=2739.760 temperature=1357.666 | | Etotal =2724.413 grad(E)=126.947 E(BOND)=787.021 E(ANGL)=1171.151 | | E(DIHE)=0.000 E(IMPR)=365.814 E(VDW )=145.917 E(CDIH)=16.985 | | E(NOE )=211.057 E(PLAN)=26.467 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.00568 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7641 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5477.381 E(kin)=2739.760 temperature=1357.666 | | Etotal =2737.621 grad(E)=126.954 E(BOND)=787.021 E(ANGL)=1171.151 | | E(DIHE)=0.000 E(IMPR)=365.814 E(VDW )=159.126 E(CDIH)=16.985 | | E(NOE )=211.057 E(PLAN)=26.467 | ------------------------------------------------------------------------------- NBONDS: found 7623 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7630 intra-atom interactions NBONDS: found 7615 intra-atom interactions NBONDS: found 7685 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5247.585 E(kin)=2571.697 temperature=1274.384 | | Etotal =2675.888 grad(E)=130.705 E(BOND)=779.409 E(ANGL)=1213.086 | | E(DIHE)=0.000 E(IMPR)=303.810 E(VDW )=135.323 E(CDIH)=5.939 | | E(NOE )=218.642 E(PLAN)=19.678 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.980295 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7647 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5259.706 E(kin)=2571.697 temperature=1274.384 | | Etotal =2688.009 grad(E)=130.708 E(BOND)=779.409 E(ANGL)=1213.086 | | E(DIHE)=0.000 E(IMPR)=303.810 E(VDW )=147.444 E(CDIH)=5.939 | | E(NOE )=218.642 E(PLAN)=19.678 | ------------------------------------------------------------------------------- NBONDS: found 7665 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7668 intra-atom interactions NBONDS: found 7628 intra-atom interactions NBONDS: found 7654 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5129.130 E(kin)=2485.784 temperature=1231.811 | | Etotal =2643.345 grad(E)=126.059 E(BOND)=818.966 E(ANGL)=1088.313 | | E(DIHE)=0.000 E(IMPR)=335.366 E(VDW )=143.185 E(CDIH)=6.840 | | E(NOE )=229.430 E(PLAN)=21.245 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.985448 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7688 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5141.319 E(kin)=2485.784 temperature=1231.811 | | Etotal =2655.535 grad(E)=126.059 E(BOND)=818.966 E(ANGL)=1088.313 | | E(DIHE)=0.000 E(IMPR)=335.366 E(VDW )=155.375 E(CDIH)=6.840 | | E(NOE )=229.430 E(PLAN)=21.245 | ------------------------------------------------------------------------------- NBONDS: found 7687 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7597 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4870.823 E(kin)=2426.286 temperature=1202.327 | | Etotal =2444.537 grad(E)=123.925 E(BOND)=708.735 E(ANGL)=1074.905 | | E(DIHE)=0.000 E(IMPR)=309.806 E(VDW )=134.458 E(CDIH)=4.773 | | E(NOE )=191.499 E(PLAN)=20.362 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.00194 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7554 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4882.188 E(kin)=2426.286 temperature=1202.327 | | Etotal =2455.902 grad(E)=123.920 E(BOND)=708.735 E(ANGL)=1074.905 | | E(DIHE)=0.000 E(IMPR)=309.806 E(VDW )=145.823 E(CDIH)=4.773 | | E(NOE )=191.499 E(PLAN)=20.362 | ------------------------------------------------------------------------------- NBONDS: found 7570 intra-atom interactions NBONDS: found 7583 intra-atom interactions NBONDS: found 7576 intra-atom interactions NBONDS: found 7581 intra-atom interactions NBONDS: found 7541 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4654.057 E(kin)=2365.045 temperature=1171.979 | | Etotal =2289.013 grad(E)=118.498 E(BOND)=698.032 E(ANGL)=996.306 | | E(DIHE)=0.000 E(IMPR)=248.011 E(VDW )=113.665 E(CDIH)=6.137 | | E(NOE )=199.883 E(PLAN)=26.979 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01911 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7568 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4663.064 E(kin)=2365.045 temperature=1171.979 | | Etotal =2298.019 grad(E)=118.499 E(BOND)=698.032 E(ANGL)=996.306 | | E(DIHE)=0.000 E(IMPR)=248.011 E(VDW )=122.671 E(CDIH)=6.137 | | E(NOE )=199.883 E(PLAN)=26.979 | ------------------------------------------------------------------------------- NBONDS: found 7510 intra-atom interactions NBONDS: found 7452 intra-atom interactions NBONDS: found 7429 intra-atom interactions NBONDS: found 7422 intra-atom interactions NBONDS: found 7391 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4479.491 E(kin)=2263.008 temperature=1121.415 | | Etotal =2216.483 grad(E)=117.038 E(BOND)=640.561 E(ANGL)=1019.645 | | E(DIHE)=0.000 E(IMPR)=247.806 E(VDW )=91.694 E(CDIH)=12.821 | | E(NOE )=167.205 E(PLAN)=36.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01947 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7394 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4486.286 E(kin)=2263.008 temperature=1121.415 | | Etotal =2223.278 grad(E)=117.036 E(BOND)=640.561 E(ANGL)=1019.645 | | E(DIHE)=0.000 E(IMPR)=247.806 E(VDW )=98.488 E(CDIH)=12.821 | | E(NOE )=167.205 E(PLAN)=36.751 | ------------------------------------------------------------------------------- NBONDS: found 7381 intra-atom interactions NBONDS: found 7390 intra-atom interactions NBONDS: found 7334 intra-atom interactions NBONDS: found 7384 intra-atom interactions NBONDS: found 7411 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4275.433 E(kin)=2108.319 temperature=1044.761 | | Etotal =2167.114 grad(E)=117.818 E(BOND)=627.181 E(ANGL)=985.001 | | E(DIHE)=0.000 E(IMPR)=232.407 E(VDW )=109.215 E(CDIH)=1.046 | | E(NOE )=195.689 E(PLAN)=16.575 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.995010 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7374 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4283.853 E(kin)=2108.319 temperature=1044.761 | | Etotal =2175.534 grad(E)=117.821 E(BOND)=627.181 E(ANGL)=985.001 | | E(DIHE)=0.000 E(IMPR)=232.407 E(VDW )=117.635 E(CDIH)=1.046 | | E(NOE )=195.689 E(PLAN)=16.575 | ------------------------------------------------------------------------------- NBONDS: found 7398 intra-atom interactions NBONDS: found 7378 intra-atom interactions NBONDS: found 7331 intra-atom interactions NBONDS: found 7346 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4107.720 E(kin)=2044.898 temperature=1013.333 | | Etotal =2062.822 grad(E)=109.898 E(BOND)=627.136 E(ANGL)=872.125 | | E(DIHE)=0.000 E(IMPR)=235.217 E(VDW )=95.929 E(CDIH)=12.721 | | E(NOE )=198.848 E(PLAN)=20.846 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01333 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7299 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4114.655 E(kin)=2044.898 temperature=1013.333 | | Etotal =2069.757 grad(E)=109.898 E(BOND)=627.136 E(ANGL)=872.125 | | E(DIHE)=0.000 E(IMPR)=235.217 E(VDW )=102.864 E(CDIH)=12.721 | | E(NOE )=198.848 E(PLAN)=20.846 | ------------------------------------------------------------------------------- NBONDS: found 7370 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7386 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3933.539 E(kin)=1887.301 temperature=935.237 | | Etotal =2046.238 grad(E)=109.751 E(BOND)=612.604 E(ANGL)=890.509 | | E(DIHE)=0.000 E(IMPR)=253.814 E(VDW )=117.786 E(CDIH)=4.591 | | E(NOE )=144.531 E(PLAN)=22.403 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.984460 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7403 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3942.580 E(kin)=1887.301 temperature=935.237 | | Etotal =2055.278 grad(E)=109.757 E(BOND)=612.604 E(ANGL)=890.509 | | E(DIHE)=0.000 E(IMPR)=253.814 E(VDW )=126.827 E(CDIH)=4.591 | | E(NOE )=144.531 E(PLAN)=22.403 | ------------------------------------------------------------------------------- NBONDS: found 7379 intra-atom interactions NBONDS: found 7396 intra-atom interactions NBONDS: found 7374 intra-atom interactions NBONDS: found 7353 intra-atom interactions NBONDS: found 7327 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3724.073 E(kin)=1897.613 temperature=940.347 | | Etotal =1826.460 grad(E)=105.680 E(BOND)=533.212 E(ANGL)=789.231 | | E(DIHE)=0.000 E(IMPR)=194.712 E(VDW )=103.656 E(CDIH)=5.915 | | E(NOE )=174.213 E(PLAN)=25.522 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.04483 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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)=3731.756 E(kin)=1897.613 temperature=940.347 | | Etotal =1834.142 grad(E)=105.683 E(BOND)=533.212 E(ANGL)=789.231 | | E(DIHE)=0.000 E(IMPR)=194.712 E(VDW )=111.339 E(CDIH)=5.915 | | E(NOE )=174.213 E(PLAN)=25.522 | ------------------------------------------------------------------------------- NBONDS: found 7335 intra-atom interactions NBONDS: found 7355 intra-atom interactions NBONDS: found 7322 intra-atom interactions NBONDS: found 7300 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3494.755 E(kin)=1702.987 temperature=843.902 | | Etotal =1791.768 grad(E)=104.221 E(BOND)=526.104 E(ANGL)=840.502 | | E(DIHE)=0.000 E(IMPR)=199.653 E(VDW )=91.964 E(CDIH)=4.044 | | E(NOE )=110.447 E(PLAN)=19.055 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.992825 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7308 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3501.369 E(kin)=1702.987 temperature=843.902 | | Etotal =1798.382 grad(E)=104.221 E(BOND)=526.104 E(ANGL)=840.502 | | E(DIHE)=0.000 E(IMPR)=199.653 E(VDW )=98.578 E(CDIH)=4.044 | | E(NOE )=110.447 E(PLAN)=19.055 | ------------------------------------------------------------------------------- NBONDS: found 7343 intra-atom interactions NBONDS: found 7328 intra-atom interactions NBONDS: found 7285 intra-atom interactions NBONDS: found 7285 intra-atom interactions NBONDS: found 7278 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3313.048 E(kin)=1569.210 temperature=777.610 | | Etotal =1743.838 grad(E)=100.281 E(BOND)=484.850 E(ANGL)=808.770 | | E(DIHE)=0.000 E(IMPR)=191.939 E(VDW )=120.967 E(CDIH)=5.445 | | E(NOE )=110.562 E(PLAN)=21.305 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.972012 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7284 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3322.996 E(kin)=1569.210 temperature=777.610 | | Etotal =1753.786 grad(E)=100.287 E(BOND)=484.850 E(ANGL)=808.770 | | E(DIHE)=0.000 E(IMPR)=191.939 E(VDW )=130.915 E(CDIH)=5.445 | | E(NOE )=110.562 E(PLAN)=21.305 | ------------------------------------------------------------------------------- NBONDS: found 7324 intra-atom interactions NBONDS: found 7251 intra-atom interactions NBONDS: found 7298 intra-atom interactions NBONDS: found 7300 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3149.568 E(kin)=1455.664 temperature=721.342 | | Etotal =1693.905 grad(E)=98.267 E(BOND)=508.416 E(ANGL)=741.093 | | E(DIHE)=0.000 E(IMPR)=190.538 E(VDW )=118.501 E(CDIH)=10.916 | | E(NOE )=110.263 E(PLAN)=14.178 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.961790 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7273 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3158.590 E(kin)=1455.664 temperature=721.342 | | Etotal =1702.926 grad(E)=98.267 E(BOND)=508.416 E(ANGL)=741.093 | | E(DIHE)=0.000 E(IMPR)=190.538 E(VDW )=127.522 E(CDIH)=10.916 | | E(NOE )=110.263 E(PLAN)=14.178 | ------------------------------------------------------------------------------- NBONDS: found 7248 intra-atom interactions NBONDS: found 7225 intra-atom interactions NBONDS: found 7192 intra-atom interactions NBONDS: found 7197 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2965.865 E(kin)=1438.369 temperature=712.772 | | Etotal =1527.496 grad(E)=94.300 E(BOND)=437.399 E(ANGL)=662.528 | | E(DIHE)=0.000 E(IMPR)=167.518 E(VDW )=125.617 E(CDIH)=3.151 | | E(NOE )=110.998 E(PLAN)=20.284 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01825 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7194 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2975.843 E(kin)=1438.369 temperature=712.772 | | Etotal =1537.474 grad(E)=94.311 E(BOND)=437.399 E(ANGL)=662.528 | | E(DIHE)=0.000 E(IMPR)=167.518 E(VDW )=135.596 E(CDIH)=3.151 | | E(NOE )=110.998 E(PLAN)=20.284 | ------------------------------------------------------------------------------- NBONDS: found 7184 intra-atom interactions NBONDS: found 7158 intra-atom interactions NBONDS: found 7156 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2770.347 E(kin)=1371.916 temperature=679.842 | | Etotal =1398.431 grad(E)=89.350 E(BOND)=408.300 E(ANGL)=598.572 | | E(DIHE)=0.000 E(IMPR)=144.549 E(VDW )=125.668 E(CDIH)=3.460 | | E(NOE )=104.245 E(PLAN)=13.638 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.04591 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7146 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2779.803 E(kin)=1371.916 temperature=679.842 | | Etotal =1407.887 grad(E)=89.351 E(BOND)=408.300 E(ANGL)=598.572 | | E(DIHE)=0.000 E(IMPR)=144.549 E(VDW )=135.124 E(CDIH)=3.460 | | E(NOE )=104.245 E(PLAN)=13.638 | ------------------------------------------------------------------------------- NBONDS: found 7158 intra-atom interactions NBONDS: found 7132 intra-atom interactions NBONDS: found 7145 intra-atom interactions NBONDS: found 7094 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2597.041 E(kin)=1198.301 temperature=593.809 | | Etotal =1398.740 grad(E)=90.920 E(BOND)=400.360 E(ANGL)=592.214 | | E(DIHE)=0.000 E(IMPR)=160.639 E(VDW )=119.756 E(CDIH)=7.975 | | E(NOE )=104.397 E(PLAN)=13.398 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.989681 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7089 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2606.053 E(kin)=1198.301 temperature=593.809 | | Etotal =1407.751 grad(E)=90.917 E(BOND)=400.360 E(ANGL)=592.214 | | E(DIHE)=0.000 E(IMPR)=160.639 E(VDW )=128.768 E(CDIH)=7.975 | | E(NOE )=104.397 E(PLAN)=13.398 | ------------------------------------------------------------------------------- NBONDS: found 7106 intra-atom interactions NBONDS: found 7153 intra-atom interactions NBONDS: found 7136 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2405.290 E(kin)=1092.823 temperature=541.540 | | Etotal =1312.468 grad(E)=87.806 E(BOND)=348.075 E(ANGL)=561.020 | | E(DIHE)=0.000 E(IMPR)=163.465 E(VDW )=125.469 E(CDIH)=6.070 | | E(NOE )=89.980 E(PLAN)=18.390 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.984617 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7136 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2414.940 E(kin)=1092.823 temperature=541.540 | | Etotal =1322.118 grad(E)=87.816 E(BOND)=348.075 E(ANGL)=561.020 | | E(DIHE)=0.000 E(IMPR)=163.465 E(VDW )=135.119 E(CDIH)=6.070 | | E(NOE )=89.980 E(PLAN)=18.390 | ------------------------------------------------------------------------------- NBONDS: found 7139 intra-atom interactions NBONDS: found 7160 intra-atom interactions NBONDS: found 7100 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2230.294 E(kin)=1017.758 temperature=504.342 | | Etotal =1212.536 grad(E)=83.848 E(BOND)=322.188 E(ANGL)=508.500 | | E(DIHE)=0.000 E(IMPR)=161.576 E(VDW )=118.752 E(CDIH)=3.261 | | E(NOE )=82.680 E(PLAN)=15.580 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.00868 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7100 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2239.238 E(kin)=1017.758 temperature=504.342 | | Etotal =1221.480 grad(E)=83.847 E(BOND)=322.188 E(ANGL)=508.500 | | E(DIHE)=0.000 E(IMPR)=161.576 E(VDW )=127.697 E(CDIH)=3.261 | | E(NOE )=82.680 E(PLAN)=15.580 | ------------------------------------------------------------------------------- NBONDS: found 7108 intra-atom interactions NBONDS: found 7117 intra-atom interactions NBONDS: found 7099 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2009.330 E(kin)=945.278 temperature=468.425 | | Etotal =1064.052 grad(E)=76.845 E(BOND)=274.332 E(ANGL)=445.902 | | E(DIHE)=0.000 E(IMPR)=123.090 E(VDW )=125.267 E(CDIH)=4.562 | | E(NOE )=77.882 E(PLAN)=13.016 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.04094 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7075 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2018.193 E(kin)=945.278 temperature=468.425 | | Etotal =1072.915 grad(E)=76.845 E(BOND)=274.332 E(ANGL)=445.902 | | E(DIHE)=0.000 E(IMPR)=123.090 E(VDW )=134.131 E(CDIH)=4.562 | | E(NOE )=77.882 E(PLAN)=13.016 | ------------------------------------------------------------------------------- NBONDS: found 7059 intra-atom interactions NBONDS: found 7074 intra-atom interactions NBONDS: found 7053 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1841.661 E(kin)=805.853 temperature=399.334 | | Etotal =1035.808 grad(E)=74.053 E(BOND)=262.106 E(ANGL)=445.214 | | E(DIHE)=0.000 E(IMPR)=115.680 E(VDW )=122.950 E(CDIH)=3.192 | | E(NOE )=72.703 E(PLAN)=13.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.998335 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7029 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1850.211 E(kin)=805.853 temperature=399.334 | | Etotal =1044.358 grad(E)=74.055 E(BOND)=262.106 E(ANGL)=445.214 | | E(DIHE)=0.000 E(IMPR)=115.680 E(VDW )=131.499 E(CDIH)=3.192 | | E(NOE )=72.703 E(PLAN)=13.964 | ------------------------------------------------------------------------------- NBONDS: found 7049 intra-atom interactions NBONDS: found 7068 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1660.443 E(kin)=703.195 temperature=348.463 | | Etotal =957.248 grad(E)=70.960 E(BOND)=244.164 E(ANGL)=408.493 | | E(DIHE)=0.000 E(IMPR)=91.771 E(VDW )=145.667 E(CDIH)=2.554 | | E(NOE )=49.185 E(PLAN)=15.415 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 0.995608 (real) X-PLOR> if ($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] : 0.00002 0.00000 -0.00001 velocity [A/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] : 0.00002 0.00000 -0.00001 velocity [A/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 7089 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1671.826 E(kin)=703.195 temperature=348.463 | | Etotal =968.630 grad(E)=70.974 E(BOND)=244.164 E(ANGL)=408.493 | | E(DIHE)=0.000 E(IMPR)=91.771 E(VDW )=157.049 E(CDIH)=2.554 | | E(NOE )=49.185 E(PLAN)=15.415 | ------------------------------------------------------------------------------- NBONDS: found 7093 intra-atom interactions NBONDS: found 7100 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1461.987 E(kin)=614.703 temperature=304.611 | | Etotal =847.284 grad(E)=61.132 E(BOND)=200.193 E(ANGL)=349.096 | | E(DIHE)=0.000 E(IMPR)=88.269 E(VDW )=145.451 E(CDIH)=0.955 | | E(NOE )=49.524 E(PLAN)=13.797 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 0.00000 -0.00001 velocity [A/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 $CRITICAL set to 1.01537 (real) X-PLOR> if ($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 =335.809 grad(E)=9.498 E(BOND)=12.412 E(ANGL)=108.102 | | E(DIHE)=0.000 E(IMPR)=25.437 E(VDW )=140.725 E(CDIH)=0.851 | | E(NOE )=35.865 E(PLAN)=12.416 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =299.442 grad(E)=4.783 E(BOND)=7.988 E(ANGL)=91.288 | | E(DIHE)=0.000 E(IMPR)=17.462 E(VDW )=137.381 E(CDIH)=0.550 | | E(NOE )=33.289 E(PLAN)=11.484 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =287.566 grad(E)=2.907 E(BOND)=6.710 E(ANGL)=86.410 | | E(DIHE)=0.000 E(IMPR)=15.649 E(VDW )=134.890 E(CDIH)=0.560 | | E(NOE )=32.834 E(PLAN)=10.513 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =280.301 grad(E)=2.122 E(BOND)=6.567 E(ANGL)=84.911 | | E(DIHE)=0.000 E(IMPR)=14.234 E(VDW )=131.662 E(CDIH)=0.593 | | E(NOE )=32.420 E(PLAN)=9.915 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =276.028 grad(E)=2.083 E(BOND)=6.404 E(ANGL)=83.812 | | E(DIHE)=0.000 E(IMPR)=13.299 E(VDW )=130.870 E(CDIH)=0.484 | | E(NOE )=31.354 E(PLAN)=9.806 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =272.643 grad(E)=1.443 E(BOND)=6.042 E(ANGL)=82.836 | | E(DIHE)=0.000 E(IMPR)=12.508 E(VDW )=130.664 E(CDIH)=0.437 | | E(NOE )=30.299 E(PLAN)=9.857 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =270.023 grad(E)=1.527 E(BOND)=5.977 E(ANGL)=81.648 | | E(DIHE)=0.000 E(IMPR)=12.352 E(VDW )=129.649 E(CDIH)=0.394 | | E(NOE )=30.206 E(PLAN)=9.796 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =268.005 grad(E)=1.900 E(BOND)=6.048 E(ANGL)=80.924 | | E(DIHE)=0.000 E(IMPR)=11.804 E(VDW )=129.171 E(CDIH)=0.287 | | E(NOE )=30.032 E(PLAN)=9.740 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =266.444 grad(E)=1.225 E(BOND)=5.985 E(ANGL)=80.565 | | E(DIHE)=0.000 E(IMPR)=11.237 E(VDW )=128.241 E(CDIH)=0.265 | | E(NOE )=30.484 E(PLAN)=9.666 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =264.937 grad(E)=0.880 E(BOND)=5.927 E(ANGL)=79.800 | | E(DIHE)=0.000 E(IMPR)=11.213 E(VDW )=127.060 E(CDIH)=0.327 | | E(NOE )=31.180 E(PLAN)=9.429 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =263.747 grad(E)=1.105 E(BOND)=5.868 E(ANGL)=79.293 | | E(DIHE)=0.000 E(IMPR)=11.186 E(VDW )=126.223 E(CDIH)=0.309 | | E(NOE )=31.382 E(PLAN)=9.485 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =262.600 grad(E)=1.633 E(BOND)=5.877 E(ANGL)=78.658 | | E(DIHE)=0.000 E(IMPR)=11.084 E(VDW )=126.479 E(CDIH)=0.335 | | E(NOE )=30.616 E(PLAN)=9.551 | ------------------------------------------------------------------------------- NBONDS: found 7047 intra-atom interactions --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =261.666 grad(E)=0.956 E(BOND)=5.769 E(ANGL)=78.189 | | E(DIHE)=0.000 E(IMPR)=10.921 E(VDW )=126.386 E(CDIH)=0.339 | | E(NOE )=30.565 E(PLAN)=9.497 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =260.783 grad(E)=1.127 E(BOND)=5.708 E(ANGL)=77.865 | | E(DIHE)=0.000 E(IMPR)=10.894 E(VDW )=125.951 E(CDIH)=0.296 | | E(NOE )=30.708 E(PLAN)=9.362 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =260.197 grad(E)=0.733 E(BOND)=5.653 E(ANGL)=77.652 | | E(DIHE)=0.000 E(IMPR)=10.959 E(VDW )=125.431 E(CDIH)=0.267 | | E(NOE )=30.995 E(PLAN)=9.241 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =259.635 grad(E)=0.533 E(BOND)=5.623 E(ANGL)=77.512 | | E(DIHE)=0.000 E(IMPR)=10.864 E(VDW )=125.152 E(CDIH)=0.273 | | E(NOE )=30.967 E(PLAN)=9.244 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =259.059 grad(E)=0.921 E(BOND)=5.672 E(ANGL)=77.315 | | E(DIHE)=0.000 E(IMPR)=10.813 E(VDW )=124.686 E(CDIH)=0.343 | | E(NOE )=30.946 E(PLAN)=9.284 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =258.405 grad(E)=0.671 E(BOND)=5.788 E(ANGL)=77.254 | | E(DIHE)=0.000 E(IMPR)=10.787 E(VDW )=124.285 E(CDIH)=0.357 | | E(NOE )=30.703 E(PLAN)=9.231 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =257.814 grad(E)=0.803 E(BOND)=5.734 E(ANGL)=77.180 | | E(DIHE)=0.000 E(IMPR)=10.863 E(VDW )=123.761 E(CDIH)=0.333 | | E(NOE )=30.843 E(PLAN)=9.100 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =257.232 grad(E)=0.813 E(BOND)=5.798 E(ANGL)=77.034 | | E(DIHE)=0.000 E(IMPR)=10.744 E(VDW )=123.932 E(CDIH)=0.252 | | E(NOE )=30.484 E(PLAN)=8.988 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =256.750 grad(E)=0.667 E(BOND)=5.711 E(ANGL)=76.808 | | E(DIHE)=0.000 E(IMPR)=10.595 E(VDW )=124.351 E(CDIH)=0.241 | | E(NOE )=30.136 E(PLAN)=8.907 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =256.275 grad(E)=0.596 E(BOND)=5.615 E(ANGL)=76.876 | | E(DIHE)=0.000 E(IMPR)=10.552 E(VDW )=124.086 E(CDIH)=0.220 | | E(NOE )=30.060 E(PLAN)=8.865 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =255.854 grad(E)=0.633 E(BOND)=5.656 E(ANGL)=76.969 | | E(DIHE)=0.000 E(IMPR)=10.540 E(VDW )=123.549 E(CDIH)=0.229 | | E(NOE )=30.123 E(PLAN)=8.787 | ------------------------------------------------------------------------------- NBONDS: found 7073 intra-atom interactions --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =255.464 grad(E)=0.432 E(BOND)=5.582 E(ANGL)=77.198 | | E(DIHE)=0.000 E(IMPR)=10.632 E(VDW )=122.962 E(CDIH)=0.232 | | E(NOE )=30.183 E(PLAN)=8.675 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.180990E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.615 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.615385 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.313 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.313497 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.180345E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.068 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.684868E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.58225, angle 77.1977, dihedral 0, improper 10.6323, NOE 30.1826, c-dihedral 0.232036, planar 8.67506, VdW 122.962, total 255.464 RMSD: bond 1.809896E-03, angle 0.615385, dihedral 0, improper 0.313497, NOE 1.803451E-02, c-dihedral 6.848684E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness -1, enantiomer discrimination 25198.4:7956.69 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 474.6181 s X-PLOR: entry time at 17:52:15 17-Aug-96 X-PLOR: exit time at 18:00:12 17-Aug-96