X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 17:06:33 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=55678.4261169434 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 17:03:07 created by user: COOR>ATOM 1 P GUA 1 13.541 2.340 -8.461 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.861 4.493 -9.451 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 = 2.9014 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8269 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9607 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9028 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2765 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9157 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0091 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2908 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6720 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3796 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7209 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3645 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0475 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3262 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3914 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0391 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6485 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9529 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4532 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9685 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6519 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 15477 intra-atom interactions NBONDS: found 15549 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15675 intra-atom interactions NBONDS: found 15751 intra-atom interactions NBONDS: found 15793 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =108276.543 grad(E)=322.222 E(BOND)=14158.226 E(VDW )=12575.358 | | E(CDIH)=4552.509 E(NOE )=76410.933 E(PLAN)=579.517 | ------------------------------------------------------------------------------- NBONDS: found 15821 intra-atom interactions NBONDS: found 15824 intra-atom interactions NBONDS: found 15832 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =59698.852 grad(E)=198.337 E(BOND)=5020.448 E(VDW )=9909.203 | | E(CDIH)=3129.369 E(NOE )=41257.405 E(PLAN)=382.426 | ------------------------------------------------------------------------------- NBONDS: found 15778 intra-atom interactions NBONDS: found 15755 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =39997.388 grad(E)=108.269 E(BOND)=2114.209 E(VDW )=7073.095 | | E(CDIH)=2794.254 E(NOE )=27809.557 E(PLAN)=206.273 | ------------------------------------------------------------------------------- NBONDS: found 15709 intra-atom interactions NBONDS: found 15557 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =30423.247 grad(E)=101.681 E(BOND)=1490.873 E(VDW )=5081.298 | | E(CDIH)=2398.543 E(NOE )=21194.504 E(PLAN)=258.029 | ------------------------------------------------------------------------------- NBONDS: found 15494 intra-atom interactions NBONDS: found 15401 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =24626.686 grad(E)=67.098 E(BOND)=952.038 E(VDW )=3553.918 | | E(CDIH)=1988.733 E(NOE )=17816.282 E(PLAN)=315.714 | ------------------------------------------------------------------------------- NBONDS: found 15338 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =21211.876 grad(E)=68.216 E(BOND)=791.132 E(VDW )=2848.564 | | E(CDIH)=1802.089 E(NOE )=15464.574 E(PLAN)=305.518 | ------------------------------------------------------------------------------- NBONDS: found 15224 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =18944.193 grad(E)=44.882 E(BOND)=542.868 E(VDW )=2487.237 | | E(CDIH)=1857.001 E(NOE )=13784.298 E(PLAN)=272.789 | ------------------------------------------------------------------------------- NBONDS: found 14912 intra-atom interactions NBONDS: found 15171 intra-atom interactions NBONDS: found 14971 intra-atom interactions NBONDS: found 15090 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =17098.583 grad(E)=40.585 E(BOND)=444.845 E(VDW )=2253.035 | | E(CDIH)=1505.991 E(NOE )=12623.291 E(PLAN)=271.421 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =15851.386 grad(E)=35.020 E(BOND)=428.563 E(VDW )=1949.269 | | E(CDIH)=1406.870 E(NOE )=11795.562 E(PLAN)=271.121 | ------------------------------------------------------------------------------- NBONDS: found 14968 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =15106.523 grad(E)=33.370 E(BOND)=371.088 E(VDW )=1895.503 | | E(CDIH)=1305.680 E(NOE )=11269.005 E(PLAN)=265.247 | ------------------------------------------------------------------------------- NBONDS: found 14780 intra-atom interactions NBONDS: found 14934 intra-atom interactions NBONDS: found 14743 intra-atom interactions NBONDS: found 14869 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =14539.469 grad(E)=45.321 E(BOND)=396.342 E(VDW )=1840.275 | | E(CDIH)=1425.751 E(NOE )=10627.220 E(PLAN)=249.881 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =14369.176 grad(E)=35.763 E(BOND)=390.819 E(VDW )=1844.753 | | E(CDIH)=1347.277 E(NOE )=10537.838 E(PLAN)=248.489 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =14501.297 grad(E)=44.703 E(BOND)=391.373 E(VDW )=1844.912 | | E(CDIH)=1481.134 E(NOE )=10535.424 E(PLAN)=248.455 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14365.862 grad(E)=35.634 E(BOND)=391.362 E(VDW )=1844.908 | | E(CDIH)=1345.664 E(NOE )=10535.473 E(PLAN)=248.455 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14365.859 grad(E)=35.633 E(BOND)=391.362 E(VDW )=1844.909 | | E(CDIH)=1345.662 E(NOE )=10535.471 E(PLAN)=248.455 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =14365.859 grad(E)=35.633 E(BOND)=391.362 E(VDW )=1844.909 | | E(CDIH)=1345.662 E(NOE )=10535.471 E(PLAN)=248.455 | ------------------------------------------------------------------------------- %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 14799 intra-atom interactions NBONDS: found 14772 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =97365.653 grad(E)=350.689 E(BOND)=11645.650 E(ANGL)=63564.727 | | E(VDW )=3947.222 E(CDIH)=2918.821 E(NOE )=14855.553 E(PLAN)=433.679 | ------------------------------------------------------------------------------- NBONDS: found 14768 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =65792.884 grad(E)=166.353 E(BOND)=4515.147 E(ANGL)=33710.274 | | E(VDW )=4612.156 E(CDIH)=3405.184 E(NOE )=19040.381 E(PLAN)=509.742 | ------------------------------------------------------------------------------- NBONDS: found 14748 intra-atom interactions NBONDS: found 14742 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =57034.979 grad(E)=94.859 E(BOND)=2609.374 E(ANGL)=25157.207 | | E(VDW )=4963.370 E(CDIH)=3582.065 E(NOE )=20197.085 E(PLAN)=525.876 | ------------------------------------------------------------------------------- NBONDS: found 14671 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =50963.585 grad(E)=100.604 E(BOND)=2592.939 E(ANGL)=21726.789 | | E(VDW )=4599.318 E(CDIH)=3701.092 E(NOE )=17823.511 E(PLAN)=519.937 | ------------------------------------------------------------------------------- NBONDS: found 14547 intra-atom interactions NBONDS: found 14430 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =45989.076 grad(E)=89.781 E(BOND)=2138.718 E(ANGL)=17031.810 | | E(VDW )=4289.315 E(CDIH)=3937.186 E(NOE )=18077.731 E(PLAN)=514.316 | ------------------------------------------------------------------------------- NBONDS: found 14363 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =42333.207 grad(E)=75.097 E(BOND)=2042.869 E(ANGL)=14694.486 | | E(VDW )=4057.264 E(CDIH)=3872.192 E(NOE )=17159.804 E(PLAN)=506.591 | ------------------------------------------------------------------------------- NBONDS: found 14293 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =39998.224 grad(E)=45.765 E(BOND)=1832.218 E(ANGL)=14110.301 | | E(VDW )=3749.986 E(CDIH)=3771.657 E(NOE )=16035.970 E(PLAN)=498.093 | ------------------------------------------------------------------------------- NBONDS: found 14193 intra-atom interactions NBONDS: found 14137 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =38716.363 grad(E)=44.224 E(BOND)=1655.715 E(ANGL)=13451.575 | | E(VDW )=3635.414 E(CDIH)=3758.657 E(NOE )=15732.830 E(PLAN)=482.172 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =37526.416 grad(E)=48.104 E(BOND)=1488.417 E(ANGL)=13281.855 | | E(VDW )=3535.394 E(CDIH)=3732.472 E(NOE )=15015.099 E(PLAN)=473.179 | ------------------------------------------------------------------------------- NBONDS: found 14036 intra-atom interactions NBONDS: found 13959 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36260.662 grad(E)=42.709 E(BOND)=1426.200 E(ANGL)=12657.847 | | E(VDW )=3362.782 E(CDIH)=3675.744 E(NOE )=14645.637 E(PLAN)=492.452 | ------------------------------------------------------------------------------- NBONDS: found 13897 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =35387.595 grad(E)=33.928 E(BOND)=1367.921 E(ANGL)=12289.393 | | E(VDW )=3274.609 E(CDIH)=3633.143 E(NOE )=14313.490 E(PLAN)=509.037 | ------------------------------------------------------------------------------- NBONDS: found 13828 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =34437.120 grad(E)=45.453 E(BOND)=1344.432 E(ANGL)=12169.708 | | E(VDW )=3104.667 E(CDIH)=3560.881 E(NOE )=13721.360 E(PLAN)=536.073 | ------------------------------------------------------------------------------- NBONDS: found 13779 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =33619.569 grad(E)=39.117 E(BOND)=1244.495 E(ANGL)=11886.412 | | E(VDW )=3023.654 E(CDIH)=3522.903 E(NOE )=13382.496 E(PLAN)=559.609 | ------------------------------------------------------------------------------- NBONDS: found 13719 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =32876.248 grad(E)=42.109 E(BOND)=1185.644 E(ANGL)=11644.598 | | E(VDW )=2949.020 E(CDIH)=3491.760 E(NOE )=13056.555 E(PLAN)=548.671 | ------------------------------------------------------------------------------- NBONDS: found 13705 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =32246.298 grad(E)=27.619 E(BOND)=1085.278 E(ANGL)=11553.428 | | E(VDW )=2890.306 E(CDIH)=3465.237 E(NOE )=12715.830 E(PLAN)=536.219 | ------------------------------------------------------------------------------- NBONDS: found 13626 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =31801.883 grad(E)=26.384 E(BOND)=1049.377 E(ANGL)=11505.587 | | E(VDW )=2839.459 E(CDIH)=3436.589 E(NOE )=12442.661 E(PLAN)=528.210 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =31386.156 grad(E)=23.333 E(BOND)=1015.429 E(ANGL)=11500.844 | | E(VDW )=2813.669 E(CDIH)=3377.760 E(NOE )=12163.736 E(PLAN)=514.718 | ------------------------------------------------------------------------------- NBONDS: found 13576 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31037.314 grad(E)=20.872 E(BOND)=957.276 E(ANGL)=11472.617 | | E(VDW )=2741.668 E(CDIH)=3333.730 E(NOE )=12040.196 E(PLAN)=491.827 | ------------------------------------------------------------------------------- NBONDS: found 13493 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =30540.996 grad(E)=28.014 E(BOND)=988.295 E(ANGL)=11366.578 | | E(VDW )=2494.800 E(CDIH)=3227.610 E(NOE )=12016.941 E(PLAN)=446.772 | ------------------------------------------------------------------------------- NBONDS: found 13429 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30068.244 grad(E)=25.618 E(BOND)=1017.517 E(ANGL)=11293.239 | | E(VDW )=2260.908 E(CDIH)=3175.384 E(NOE )=11903.222 E(PLAN)=417.974 | ------------------------------------------------------------------------------- NBONDS: found 13340 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29621.979 grad(E)=25.928 E(BOND)=1000.637 E(ANGL)=11042.129 | | E(VDW )=2080.772 E(CDIH)=3168.598 E(NOE )=11929.643 E(PLAN)=400.200 | ------------------------------------------------------------------------------- NBONDS: found 13243 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =29119.496 grad(E)=37.812 E(BOND)=918.434 E(ANGL)=10694.502 | | E(VDW )=1990.236 E(CDIH)=3159.563 E(NOE )=11975.932 E(PLAN)=380.828 | ------------------------------------------------------------------------------- NBONDS: found 13157 intra-atom interactions NBONDS: found 13079 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28489.772 grad(E)=30.198 E(BOND)=880.958 E(ANGL)=10542.547 | | E(VDW )=1962.254 E(CDIH)=3171.451 E(NOE )=11559.202 E(PLAN)=373.360 | ------------------------------------------------------------------------------- NBONDS: found 13026 intra-atom interactions NBONDS: found 12943 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27862.327 grad(E)=30.517 E(BOND)=878.091 E(ANGL)=10648.180 | | E(VDW )=1839.050 E(CDIH)=3136.598 E(NOE )=10983.763 E(PLAN)=376.646 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27417.340 grad(E)=24.725 E(BOND)=823.471 E(ANGL)=10534.217 | | E(VDW )=1820.374 E(CDIH)=3098.096 E(NOE )=10769.537 E(PLAN)=371.645 | ------------------------------------------------------------------------------- NBONDS: found 12870 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27080.620 grad(E)=21.807 E(BOND)=814.104 E(ANGL)=10318.556 | | E(VDW )=1862.052 E(CDIH)=3089.867 E(NOE )=10637.534 E(PLAN)=358.507 | ------------------------------------------------------------------------------- NBONDS: found 12773 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =26748.758 grad(E)=22.092 E(BOND)=770.705 E(ANGL)=10214.207 | | E(VDW )=1874.391 E(CDIH)=3074.165 E(NOE )=10471.580 E(PLAN)=343.709 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26440.727 grad(E)=21.921 E(BOND)=754.683 E(ANGL)=10250.501 | | E(VDW )=1852.077 E(CDIH)=3045.963 E(NOE )=10205.046 E(PLAN)=332.458 | ------------------------------------------------------------------------------- NBONDS: found 12583 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26213.364 grad(E)=17.211 E(BOND)=743.553 E(ANGL)=10115.891 | | E(VDW )=1839.138 E(CDIH)=3057.071 E(NOE )=10126.552 E(PLAN)=331.159 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26037.677 grad(E)=15.543 E(BOND)=714.896 E(ANGL)=9963.008 | | E(VDW )=1838.183 E(CDIH)=3071.220 E(NOE )=10116.309 E(PLAN)=334.062 | ------------------------------------------------------------------------------- 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= 0.176232086E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : -0.07364 -0.03341 -0.23286 ang. mom. [amu A/ps] : -28059.73410-115853.92605 87878.53228 kin. ener. [Kcal/mol] : 4.91591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 12415 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=29570.087 E(kin)=5962.105 temperature=2954.473 | | Etotal =23607.982 grad(E)=73.258 E(BOND)=71.490 E(ANGL)=996.301 | | E(DIHE)=0.000 E(IMPR)=7180.418 E(VDW )=1838.183 E(CDIH)=3071.220 | | E(NOE )=10116.309 E(PLAN)=334.062 | ------------------------------------------------------------------------------- NBONDS: found 12455 intra-atom interactions NBONDS: found 12447 intra-atom interactions NBONDS: found 12404 intra-atom interactions NBONDS: found 12353 intra-atom interactions NBONDS: found 12316 intra-atom interactions NBONDS: found 12284 intra-atom interactions NBONDS: found 12222 intra-atom interactions NBONDS: found 12115 intra-atom interactions NBONDS: found 12084 intra-atom interactions NBONDS: found 12045 intra-atom interactions NBONDS: found 11977 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=26950.001 E(kin)=7321.371 temperature=3628.047 | | Etotal =19628.631 grad(E)=70.754 E(BOND)=2575.320 E(ANGL)=5041.583 | | E(DIHE)=0.000 E(IMPR)=3498.138 E(VDW )=883.002 E(CDIH)=1697.975 | | E(NOE )=5657.326 E(PLAN)=275.287 | ------------------------------------------------------------------------------- NBONDS: found 11973 intra-atom interactions NBONDS: found 11945 intra-atom interactions NBONDS: found 11877 intra-atom interactions NBONDS: found 11810 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11694 intra-atom interactions NBONDS: found 11634 intra-atom interactions NBONDS: found 11576 intra-atom interactions NBONDS: found 11485 intra-atom interactions NBONDS: found 11416 intra-atom interactions NBONDS: found 11399 intra-atom interactions NBONDS: found 11386 intra-atom interactions NBONDS: found 11349 intra-atom interactions NBONDS: found 11344 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=23226.686 E(kin)=7077.981 temperature=3507.437 | | Etotal =16148.705 grad(E)=63.985 E(BOND)=2513.076 E(ANGL)=4312.772 | | E(DIHE)=0.000 E(IMPR)=2287.243 E(VDW )=541.171 E(CDIH)=1842.731 | | E(NOE )=4423.597 E(PLAN)=228.114 | ------------------------------------------------------------------------------- NBONDS: found 11337 intra-atom interactions NBONDS: found 11298 intra-atom interactions NBONDS: found 11297 intra-atom interactions NBONDS: found 11263 intra-atom interactions NBONDS: found 11265 intra-atom interactions NBONDS: found 11179 intra-atom interactions NBONDS: found 11183 intra-atom interactions NBONDS: found 11188 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11194 intra-atom interactions NBONDS: found 11179 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=20432.548 E(kin)=6333.942 temperature=3138.734 | | Etotal =14098.607 grad(E)=62.384 E(BOND)=2489.386 E(ANGL)=3791.416 | | E(DIHE)=0.000 E(IMPR)=2036.587 E(VDW )=511.796 E(CDIH)=1286.195 | | E(NOE )=3761.449 E(PLAN)=221.778 | ------------------------------------------------------------------------------- NBONDS: found 11166 intra-atom interactions NBONDS: found 11161 intra-atom interactions NBONDS: found 11167 intra-atom interactions NBONDS: found 11116 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11107 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11103 intra-atom interactions NBONDS: found 11059 intra-atom interactions NBONDS: found 11006 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=19487.479 E(kin)=6288.112 temperature=3116.024 | | Etotal =13199.367 grad(E)=61.375 E(BOND)=2057.750 E(ANGL)=3946.452 | | E(DIHE)=0.000 E(IMPR)=1619.888 E(VDW )=442.164 E(CDIH)=1220.790 | | E(NOE )=3722.069 E(PLAN)=190.254 | ------------------------------------------------------------------------------- NBONDS: found 10956 intra-atom interactions NBONDS: found 10989 intra-atom interactions NBONDS: found 10931 intra-atom interactions NBONDS: found 10896 intra-atom interactions NBONDS: found 10893 intra-atom interactions NBONDS: found 10933 intra-atom interactions NBONDS: found 10903 intra-atom interactions NBONDS: found 10959 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10968 intra-atom interactions NBONDS: found 10966 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=18986.913 E(kin)=6518.194 temperature=3230.039 | | Etotal =12468.719 grad(E)=60.201 E(BOND)=2215.654 E(ANGL)=3385.071 | | E(DIHE)=0.000 E(IMPR)=1447.906 E(VDW )=507.705 E(CDIH)=963.040 | | E(NOE )=3715.808 E(PLAN)=233.536 | ------------------------------------------------------------------------------- NBONDS: found 10957 intra-atom interactions NBONDS: found 10903 intra-atom interactions NBONDS: found 10909 intra-atom interactions NBONDS: found 10873 intra-atom interactions NBONDS: found 10831 intra-atom interactions NBONDS: found 10884 intra-atom interactions NBONDS: found 10847 intra-atom interactions NBONDS: found 10860 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=18337.235 E(kin)=6103.517 temperature=3024.549 | | Etotal =12233.718 grad(E)=63.060 E(BOND)=2220.203 E(ANGL)=3209.942 | | E(DIHE)=0.000 E(IMPR)=1517.308 E(VDW )=528.371 E(CDIH)=860.306 | | E(NOE )=3611.538 E(PLAN)=286.051 | ------------------------------------------------------------------------------- NBONDS: found 10900 intra-atom interactions NBONDS: found 10951 intra-atom interactions NBONDS: found 10971 intra-atom interactions NBONDS: found 10956 intra-atom interactions NBONDS: found 10933 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10941 intra-atom interactions NBONDS: found 10941 intra-atom interactions NBONDS: found 10916 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=18321.768 E(kin)=6045.780 temperature=2995.938 | | Etotal =12275.988 grad(E)=60.961 E(BOND)=2052.093 E(ANGL)=3520.264 | | E(DIHE)=0.000 E(IMPR)=1281.584 E(VDW )=497.927 E(CDIH)=954.398 | | E(NOE )=3714.066 E(PLAN)=255.656 | ------------------------------------------------------------------------------- NBONDS: found 10887 intra-atom interactions NBONDS: found 10859 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10796 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 10780 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24922.054 E(kin)=6166.630 temperature=3055.824 | | Etotal =18755.423 grad(E)=113.384 E(BOND)=4527.772 E(ANGL)=6480.058 | | E(DIHE)=0.000 E(IMPR)=2590.705 E(VDW )=527.757 E(CDIH)=812.251 | | E(NOE )=3514.413 E(PLAN)=302.467 | ------------------------------------------------------------------------------- NBONDS: found 10711 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10729 intra-atom interactions NBONDS: found 10736 intra-atom interactions NBONDS: found 10789 intra-atom interactions NBONDS: found 10835 intra-atom interactions NBONDS: found 10854 intra-atom interactions NBONDS: found 10842 intra-atom interactions NBONDS: found 10856 intra-atom interactions NBONDS: found 10847 intra-atom interactions NBONDS: found 10826 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20618.871 E(kin)=6407.371 temperature=3175.121 | | Etotal =14211.500 grad(E)=86.898 E(BOND)=2630.006 E(ANGL)=3855.063 | | E(DIHE)=0.000 E(IMPR)=1825.544 E(VDW )=845.705 E(CDIH)=827.874 | | E(NOE )=4022.893 E(PLAN)=204.414 | ------------------------------------------------------------------------------- NBONDS: found 10831 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10828 intra-atom interactions NBONDS: found 10776 intra-atom interactions NBONDS: found 10751 intra-atom interactions NBONDS: found 10715 intra-atom interactions NBONDS: found 10728 intra-atom interactions NBONDS: found 10682 intra-atom interactions NBONDS: found 10674 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=19989.481 E(kin)=6167.705 temperature=3056.357 | | Etotal =13821.776 grad(E)=87.077 E(BOND)=2478.910 E(ANGL)=3801.271 | | E(DIHE)=0.000 E(IMPR)=1878.706 E(VDW )=729.417 E(CDIH)=759.681 | | E(NOE )=3894.036 E(PLAN)=279.754 | ------------------------------------------------------------------------------- NBONDS: found 10662 intra-atom interactions NBONDS: found 10648 intra-atom interactions NBONDS: found 10674 intra-atom interactions NBONDS: found 10699 intra-atom interactions NBONDS: found 10682 intra-atom interactions NBONDS: found 10695 intra-atom interactions NBONDS: found 10710 intra-atom interactions NBONDS: found 10705 intra-atom interactions NBONDS: found 10674 intra-atom interactions NBONDS: found 10693 intra-atom interactions NBONDS: found 10720 intra-atom interactions NBONDS: found 10732 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=19888.301 E(kin)=6282.000 temperature=3112.995 | | Etotal =13606.300 grad(E)=85.797 E(BOND)=2325.978 E(ANGL)=4224.310 | | E(DIHE)=0.000 E(IMPR)=1749.867 E(VDW )=649.571 E(CDIH)=519.856 | | E(NOE )=3928.291 E(PLAN)=208.429 | ------------------------------------------------------------------------------- NBONDS: found 10715 intra-atom interactions NBONDS: found 10746 intra-atom interactions NBONDS: found 10794 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10756 intra-atom interactions NBONDS: found 10760 intra-atom interactions NBONDS: found 10726 intra-atom interactions NBONDS: found 10695 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=19449.672 E(kin)=6242.396 temperature=3093.369 | | Etotal =13207.277 grad(E)=83.556 E(BOND)=2349.881 E(ANGL)=3940.626 | | E(DIHE)=0.000 E(IMPR)=1822.188 E(VDW )=555.371 E(CDIH)=439.810 | | E(NOE )=3884.588 E(PLAN)=214.813 | ------------------------------------------------------------------------------- NBONDS: found 10679 intra-atom interactions NBONDS: found 10664 intra-atom interactions NBONDS: found 10686 intra-atom interactions NBONDS: found 10791 intra-atom interactions NBONDS: found 10796 intra-atom interactions NBONDS: found 10793 intra-atom interactions NBONDS: found 10798 intra-atom interactions NBONDS: found 10827 intra-atom interactions NBONDS: found 10806 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=19336.498 E(kin)=6224.085 temperature=3084.295 | | Etotal =13112.413 grad(E)=87.429 E(BOND)=2589.342 E(ANGL)=3552.128 | | E(DIHE)=0.000 E(IMPR)=1873.002 E(VDW )=442.542 E(CDIH)=390.597 | | E(NOE )=3942.250 E(PLAN)=322.552 | ------------------------------------------------------------------------------- NBONDS: found 10794 intra-atom interactions NBONDS: found 10836 intra-atom interactions NBONDS: found 10908 intra-atom interactions NBONDS: found 10967 intra-atom interactions NBONDS: found 10961 intra-atom interactions NBONDS: found 10942 intra-atom interactions NBONDS: found 10911 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10945 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=19223.769 E(kin)=6118.325 temperature=3031.887 | | Etotal =13105.445 grad(E)=86.670 E(BOND)=2361.250 E(ANGL)=3949.664 | | E(DIHE)=0.000 E(IMPR)=1691.493 E(VDW )=507.301 E(CDIH)=445.151 | | E(NOE )=3849.993 E(PLAN)=300.594 | ------------------------------------------------------------------------------- NBONDS: found 10953 intra-atom interactions NBONDS: found 10954 intra-atom interactions NBONDS: found 11005 intra-atom interactions NBONDS: found 11051 intra-atom interactions NBONDS: found 11066 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11143 intra-atom interactions NBONDS: found 11178 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=19364.364 E(kin)=5962.543 temperature=2954.690 | | Etotal =13401.821 grad(E)=90.874 E(BOND)=2406.598 E(ANGL)=3908.759 | | E(DIHE)=0.000 E(IMPR)=1840.445 E(VDW )=522.445 E(CDIH)=417.181 | | E(NOE )=4017.772 E(PLAN)=288.622 | ------------------------------------------------------------------------------- NBONDS: found 11195 intra-atom interactions NBONDS: found 11242 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11246 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 11234 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20712.259 E(kin)=6189.808 temperature=3067.310 | | Etotal =14522.452 grad(E)=94.601 E(BOND)=2345.750 E(ANGL)=3868.392 | | E(DIHE)=0.000 E(IMPR)=3355.645 E(VDW )=335.872 E(CDIH)=409.796 | | E(NOE )=3913.527 E(PLAN)=293.469 | ------------------------------------------------------------------------------- NBONDS: found 11294 intra-atom interactions NBONDS: found 11425 intra-atom interactions NBONDS: found 11532 intra-atom interactions NBONDS: found 11636 intra-atom interactions NBONDS: found 11738 intra-atom interactions NBONDS: found 11865 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11908 intra-atom interactions NBONDS: found 11878 intra-atom interactions NBONDS: found 11895 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19878.994 E(kin)=7098.978 temperature=3517.841 | | Etotal =12780.016 grad(E)=113.695 E(BOND)=2153.575 E(ANGL)=3634.803 | | E(DIHE)=0.000 E(IMPR)=1911.925 E(VDW )=410.903 E(CDIH)=492.040 | | E(NOE )=3924.721 E(PLAN)=252.050 | ------------------------------------------------------------------------------- NBONDS: found 11904 intra-atom interactions NBONDS: found 11875 intra-atom interactions NBONDS: found 11869 intra-atom interactions NBONDS: found 11890 intra-atom interactions NBONDS: found 11860 intra-atom interactions NBONDS: found 11862 intra-atom interactions NBONDS: found 11928 intra-atom interactions NBONDS: found 11999 intra-atom interactions NBONDS: found 12083 intra-atom interactions NBONDS: found 12095 intra-atom interactions NBONDS: found 12138 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18585.834 E(kin)=6327.373 temperature=3135.479 | | Etotal =12258.462 grad(E)=90.933 E(BOND)=1964.619 E(ANGL)=3399.953 | | E(DIHE)=0.000 E(IMPR)=1731.476 E(VDW )=435.410 E(CDIH)=548.493 | | E(NOE )=3979.758 E(PLAN)=198.751 | ------------------------------------------------------------------------------- NBONDS: found 12191 intra-atom interactions NBONDS: found 12239 intra-atom interactions NBONDS: found 12235 intra-atom interactions NBONDS: found 12187 intra-atom interactions NBONDS: found 12207 intra-atom interactions NBONDS: found 12182 intra-atom interactions NBONDS: found 12221 intra-atom interactions NBONDS: found 12242 intra-atom interactions NBONDS: found 12231 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18518.008 E(kin)=6447.653 temperature=3195.083 | | Etotal =12070.355 grad(E)=85.971 E(BOND)=1776.415 E(ANGL)=3518.907 | | E(DIHE)=0.000 E(IMPR)=1660.816 E(VDW )=420.813 E(CDIH)=701.885 | | E(NOE )=3753.182 E(PLAN)=238.338 | ------------------------------------------------------------------------------- NBONDS: found 12171 intra-atom interactions NBONDS: found 12148 intra-atom interactions NBONDS: found 12143 intra-atom interactions NBONDS: found 12155 intra-atom interactions NBONDS: found 12149 intra-atom interactions NBONDS: found 12115 intra-atom interactions NBONDS: found 12139 intra-atom interactions NBONDS: found 12204 intra-atom interactions NBONDS: found 12181 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=18113.872 E(kin)=6398.489 temperature=3170.720 | | Etotal =11715.383 grad(E)=89.920 E(BOND)=1925.087 E(ANGL)=3297.974 | | E(DIHE)=0.000 E(IMPR)=1479.192 E(VDW )=409.773 E(CDIH)=621.990 | | E(NOE )=3732.178 E(PLAN)=249.190 | ------------------------------------------------------------------------------- NBONDS: found 12193 intra-atom interactions NBONDS: found 12200 intra-atom interactions NBONDS: found 12183 intra-atom interactions NBONDS: found 12166 intra-atom interactions NBONDS: found 12170 intra-atom interactions NBONDS: found 12182 intra-atom interactions NBONDS: found 12192 intra-atom interactions NBONDS: found 12178 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17627.669 E(kin)=5975.771 temperature=2961.245 | | Etotal =11651.898 grad(E)=93.419 E(BOND)=2167.401 E(ANGL)=3238.451 | | E(DIHE)=0.000 E(IMPR)=1190.038 E(VDW )=412.652 E(CDIH)=590.904 | | E(NOE )=3780.572 E(PLAN)=271.880 | ------------------------------------------------------------------------------- NBONDS: found 12216 intra-atom interactions NBONDS: found 12238 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12365 intra-atom interactions NBONDS: found 12414 intra-atom interactions NBONDS: found 12454 intra-atom interactions NBONDS: found 12486 intra-atom interactions NBONDS: found 12529 intra-atom interactions NBONDS: found 12591 intra-atom interactions NBONDS: found 12599 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17628.458 E(kin)=6079.623 temperature=3012.709 | | Etotal =11548.835 grad(E)=91.193 E(BOND)=2032.941 E(ANGL)=3335.211 | | E(DIHE)=0.000 E(IMPR)=1220.785 E(VDW )=454.730 E(CDIH)=588.176 | | E(NOE )=3645.622 E(PLAN)=271.370 | ------------------------------------------------------------------------------- NBONDS: found 12658 intra-atom interactions NBONDS: found 12757 intra-atom interactions NBONDS: found 12776 intra-atom interactions NBONDS: found 12794 intra-atom interactions NBONDS: found 12848 intra-atom interactions NBONDS: found 12871 intra-atom interactions NBONDS: found 12895 intra-atom interactions NBONDS: found 12869 intra-atom interactions NBONDS: found 12962 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=17517.797 E(kin)=6112.641 temperature=3029.070 | | Etotal =11405.156 grad(E)=89.270 E(BOND)=2130.479 E(ANGL)=3302.054 | | E(DIHE)=0.000 E(IMPR)=1106.058 E(VDW )=469.698 E(CDIH)=447.327 | | E(NOE )=3636.307 E(PLAN)=313.231 | ------------------------------------------------------------------------------- NBONDS: found 13002 intra-atom interactions NBONDS: found 13044 intra-atom interactions NBONDS: found 13067 intra-atom interactions NBONDS: found 13167 intra-atom interactions NBONDS: found 13232 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 11992 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23427.006 E(kin)=6036.332 temperature=2991.256 | | Etotal =17390.674 grad(E)=177.289 E(BOND)=4213.299 E(ANGL)=6284.325 | | E(DIHE)=0.000 E(IMPR)=2347.123 E(VDW )=91.217 E(CDIH)=507.849 | | E(NOE )=3654.567 E(PLAN)=292.295 | ------------------------------------------------------------------------------- NBONDS: found 12112 intra-atom interactions NBONDS: found 12186 intra-atom interactions NBONDS: found 12239 intra-atom interactions NBONDS: found 12309 intra-atom interactions NBONDS: found 12313 intra-atom interactions NBONDS: found 12342 intra-atom interactions NBONDS: found 12470 intra-atom interactions NBONDS: found 12589 intra-atom interactions NBONDS: found 12636 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19724.564 E(kin)=6433.182 temperature=3187.912 | | Etotal =13291.382 grad(E)=133.571 E(BOND)=2234.411 E(ANGL)=4343.376 | | E(DIHE)=0.000 E(IMPR)=1285.364 E(VDW )=105.713 E(CDIH)=555.649 | | E(NOE )=4499.571 E(PLAN)=267.299 | ------------------------------------------------------------------------------- NBONDS: found 12639 intra-atom interactions NBONDS: found 12641 intra-atom interactions NBONDS: found 12651 intra-atom interactions NBONDS: found 12730 intra-atom interactions NBONDS: found 12775 intra-atom interactions NBONDS: found 12755 intra-atom interactions NBONDS: found 12761 intra-atom interactions NBONDS: found 12790 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18995.250 E(kin)=6153.200 temperature=3049.169 | | Etotal =12842.050 grad(E)=126.477 E(BOND)=2298.497 E(ANGL)=4075.687 | | E(DIHE)=0.000 E(IMPR)=1251.344 E(VDW )=108.522 E(CDIH)=687.075 | | E(NOE )=4176.995 E(PLAN)=243.930 | ------------------------------------------------------------------------------- NBONDS: found 12772 intra-atom interactions NBONDS: found 12739 intra-atom interactions NBONDS: found 12745 intra-atom interactions NBONDS: found 12718 intra-atom interactions NBONDS: found 12685 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12610 intra-atom interactions NBONDS: found 12573 intra-atom interactions NBONDS: found 12608 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18829.793 E(kin)=6151.156 temperature=3048.156 | | Etotal =12678.638 grad(E)=129.143 E(BOND)=2193.546 E(ANGL)=3938.890 | | E(DIHE)=0.000 E(IMPR)=1159.148 E(VDW )=108.501 E(CDIH)=563.264 | | E(NOE )=4487.713 E(PLAN)=227.575 | ------------------------------------------------------------------------------- NBONDS: found 12587 intra-atom interactions NBONDS: found 12616 intra-atom interactions NBONDS: found 12602 intra-atom interactions NBONDS: found 12587 intra-atom interactions NBONDS: found 12591 intra-atom interactions NBONDS: found 12574 intra-atom interactions NBONDS: found 12568 intra-atom interactions NBONDS: found 12612 intra-atom interactions NBONDS: found 12607 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=18962.889 E(kin)=5993.870 temperature=2970.214 | | Etotal =12969.019 grad(E)=126.001 E(BOND)=2219.675 E(ANGL)=4187.597 | | E(DIHE)=0.000 E(IMPR)=1112.533 E(VDW )=113.029 E(CDIH)=658.624 | | E(NOE )=4483.453 E(PLAN)=194.108 | ------------------------------------------------------------------------------- NBONDS: found 12560 intra-atom interactions NBONDS: found 12539 intra-atom interactions NBONDS: found 12562 intra-atom interactions NBONDS: found 12582 intra-atom interactions NBONDS: found 12576 intra-atom interactions NBONDS: found 12487 intra-atom interactions NBONDS: found 12427 intra-atom interactions NBONDS: found 12364 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=19054.155 E(kin)=6154.682 temperature=3049.904 | | Etotal =12899.472 grad(E)=127.172 E(BOND)=2168.352 E(ANGL)=4162.885 | | E(DIHE)=0.000 E(IMPR)=1118.497 E(VDW )=101.053 E(CDIH)=689.929 | | E(NOE )=4451.689 E(PLAN)=207.067 | ------------------------------------------------------------------------------- NBONDS: found 12263 intra-atom interactions NBONDS: found 12288 intra-atom interactions NBONDS: found 12307 intra-atom interactions NBONDS: found 12287 intra-atom interactions NBONDS: found 12223 intra-atom interactions NBONDS: found 12204 intra-atom interactions NBONDS: found 12155 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=19099.957 E(kin)=6060.004 temperature=3002.986 | | Etotal =13039.953 grad(E)=128.097 E(BOND)=2091.056 E(ANGL)=4251.895 | | E(DIHE)=0.000 E(IMPR)=1254.434 E(VDW )=96.619 E(CDIH)=783.996 | | E(NOE )=4365.230 E(PLAN)=196.724 | ------------------------------------------------------------------------------- NBONDS: found 12097 intra-atom interactions NBONDS: found 12104 intra-atom interactions NBONDS: found 12108 intra-atom interactions NBONDS: found 12088 intra-atom interactions NBONDS: found 12012 intra-atom interactions NBONDS: found 11981 intra-atom interactions NBONDS: found 11928 intra-atom interactions NBONDS: found 11859 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=19063.370 E(kin)=6069.587 temperature=3007.735 | | Etotal =12993.783 grad(E)=130.874 E(BOND)=2260.337 E(ANGL)=4089.567 | | E(DIHE)=0.000 E(IMPR)=1172.859 E(VDW )=88.514 E(CDIH)=688.930 | | E(NOE )=4518.179 E(PLAN)=175.398 | ------------------------------------------------------------------------------- NBONDS: found 11786 intra-atom interactions NBONDS: found 11768 intra-atom interactions NBONDS: found 11722 intra-atom interactions NBONDS: found 11701 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11693 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11612 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=18911.933 E(kin)=6138.020 temperature=3041.647 | | Etotal =12773.913 grad(E)=126.230 E(BOND)=2248.275 E(ANGL)=3968.733 | | E(DIHE)=0.000 E(IMPR)=1097.617 E(VDW )=82.968 E(CDIH)=560.951 | | E(NOE )=4612.238 E(PLAN)=203.130 | ------------------------------------------------------------------------------- NBONDS: found 11501 intra-atom interactions NBONDS: found 11455 intra-atom interactions NBONDS: found 11345 intra-atom interactions NBONDS: found 11308 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11175 intra-atom interactions NBONDS: found 11172 intra-atom interactions NBONDS: found 11169 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=18690.661 E(kin)=6101.004 temperature=3023.304 | | Etotal =12589.657 grad(E)=129.436 E(BOND)=2087.222 E(ANGL)=3890.291 | | E(DIHE)=0.000 E(IMPR)=1434.622 E(VDW )=76.075 E(CDIH)=576.790 | | E(NOE )=4359.965 E(PLAN)=164.692 | ------------------------------------------------------------------------------- NBONDS: found 11161 intra-atom interactions NBONDS: found 11085 intra-atom interactions NBONDS: found 11110 intra-atom interactions NBONDS: found 11044 intra-atom interactions NBONDS: found 10974 intra-atom interactions NBONDS: found 10928 intra-atom interactions NBONDS: found 10903 intra-atom interactions NBONDS: found 10860 intra-atom interactions NBONDS: found 10819 intra-atom interactions NBONDS: found 10760 intra-atom interactions NBONDS: found 10706 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=17053.578 E(kin)=6644.281 temperature=3292.520 | | Etotal =10409.297 grad(E)=118.633 E(BOND)=1918.120 E(ANGL)=3121.164 | | E(DIHE)=0.000 E(IMPR)=930.031 E(VDW )=70.444 E(CDIH)=671.837 | | E(NOE )=3563.778 E(PLAN)=133.923 | ------------------------------------------------------------------------------- NBONDS: found 10736 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10749 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10731 intra-atom interactions NBONDS: found 10679 intra-atom interactions NBONDS: found 10675 intra-atom interactions NBONDS: found 10666 intra-atom interactions NBONDS: found 10640 intra-atom interactions NBONDS: found 10651 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10709 intra-atom interactions NBONDS: found 10676 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=15997.599 E(kin)=6594.139 temperature=3267.673 | | Etotal =9403.460 grad(E)=112.990 E(BOND)=1679.224 E(ANGL)=3145.181 | | E(DIHE)=0.000 E(IMPR)=774.630 E(VDW )=65.320 E(CDIH)=433.348 | | E(NOE )=3162.738 E(PLAN)=143.019 | ------------------------------------------------------------------------------- NBONDS: found 10666 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10684 intra-atom interactions NBONDS: found 10674 intra-atom interactions NBONDS: found 10614 intra-atom interactions NBONDS: found 10618 intra-atom interactions NBONDS: found 10578 intra-atom interactions NBONDS: found 10570 intra-atom interactions NBONDS: found 10605 intra-atom interactions NBONDS: found 10626 intra-atom interactions NBONDS: found 10613 intra-atom interactions NBONDS: found 10604 intra-atom interactions NBONDS: found 10591 intra-atom interactions NBONDS: found 10592 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=15352.997 E(kin)=6012.619 temperature=2979.505 | | Etotal =9340.378 grad(E)=116.288 E(BOND)=1728.328 E(ANGL)=3225.059 | | E(DIHE)=0.000 E(IMPR)=880.620 E(VDW )=64.781 E(CDIH)=347.706 | | E(NOE )=2954.684 E(PLAN)=139.198 | ------------------------------------------------------------------------------- NBONDS: found 10631 intra-atom interactions NBONDS: found 10633 intra-atom interactions NBONDS: found 10630 intra-atom interactions NBONDS: found 10655 intra-atom interactions NBONDS: found 10657 intra-atom interactions NBONDS: found 10646 intra-atom interactions NBONDS: found 10600 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10579 intra-atom interactions NBONDS: found 10614 intra-atom interactions NBONDS: found 10649 intra-atom interactions NBONDS: found 10694 intra-atom interactions NBONDS: found 10733 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=15954.696 E(kin)=6244.287 temperature=3094.306 | | Etotal =9710.409 grad(E)=124.732 E(BOND)=2049.240 E(ANGL)=3117.604 | | E(DIHE)=0.000 E(IMPR)=914.672 E(VDW )=63.333 E(CDIH)=325.223 | | E(NOE )=3098.821 E(PLAN)=141.517 | ------------------------------------------------------------------------------- NBONDS: found 10737 intra-atom interactions NBONDS: found 10758 intra-atom interactions NBONDS: found 10765 intra-atom interactions NBONDS: found 10750 intra-atom interactions NBONDS: found 10769 intra-atom interactions NBONDS: found 10791 intra-atom interactions NBONDS: found 10825 intra-atom interactions NBONDS: found 10840 intra-atom interactions NBONDS: found 10841 intra-atom interactions NBONDS: found 10796 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10738 intra-atom interactions NBONDS: found 10766 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=15509.914 E(kin)=6239.089 temperature=3091.731 | | Etotal =9270.825 grad(E)=120.066 E(BOND)=1987.714 E(ANGL)=3015.985 | | E(DIHE)=0.000 E(IMPR)=891.547 E(VDW )=61.249 E(CDIH)=340.891 | | E(NOE )=2842.003 E(PLAN)=131.434 | ------------------------------------------------------------------------------- NBONDS: found 10773 intra-atom interactions NBONDS: found 10777 intra-atom interactions NBONDS: found 10794 intra-atom interactions NBONDS: found 10806 intra-atom interactions NBONDS: found 10840 intra-atom interactions NBONDS: found 10813 intra-atom interactions NBONDS: found 10773 intra-atom interactions NBONDS: found 10774 intra-atom interactions NBONDS: found 10778 intra-atom interactions NBONDS: found 10769 intra-atom interactions NBONDS: found 10702 intra-atom interactions NBONDS: found 10717 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=15608.680 E(kin)=5987.484 temperature=2967.050 | | Etotal =9621.196 grad(E)=120.420 E(BOND)=1898.236 E(ANGL)=3242.048 | | E(DIHE)=0.000 E(IMPR)=935.665 E(VDW )=60.280 E(CDIH)=429.311 | | E(NOE )=2931.441 E(PLAN)=124.215 | ------------------------------------------------------------------------------- NBONDS: found 10767 intra-atom interactions NBONDS: found 10793 intra-atom interactions NBONDS: found 10783 intra-atom interactions NBONDS: found 10788 intra-atom interactions NBONDS: found 10771 intra-atom interactions NBONDS: found 10781 intra-atom interactions NBONDS: found 10761 intra-atom interactions NBONDS: found 10798 intra-atom interactions NBONDS: found 10733 intra-atom interactions NBONDS: found 10769 intra-atom interactions NBONDS: found 10751 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=15816.169 E(kin)=5576.901 temperature=2763.589 | | Etotal =10239.267 grad(E)=124.629 E(BOND)=2297.965 E(ANGL)=3442.072 | | E(DIHE)=0.000 E(IMPR)=951.136 E(VDW )=61.254 E(CDIH)=397.302 | | E(NOE )=2932.667 E(PLAN)=156.872 | ------------------------------------------------------------------------------- NBONDS: found 10717 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10748 intra-atom interactions NBONDS: found 10707 intra-atom interactions NBONDS: found 10722 intra-atom interactions NBONDS: found 10726 intra-atom interactions NBONDS: found 10717 intra-atom interactions NBONDS: found 10741 intra-atom interactions NBONDS: found 10738 intra-atom interactions NBONDS: found 10691 intra-atom interactions NBONDS: found 10688 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=15749.465 E(kin)=6126.751 temperature=3036.062 | | Etotal =9622.714 grad(E)=124.465 E(BOND)=2010.289 E(ANGL)=3454.683 | | E(DIHE)=0.000 E(IMPR)=910.037 E(VDW )=61.669 E(CDIH)=344.523 | | E(NOE )=2690.581 E(PLAN)=150.933 | ------------------------------------------------------------------------------- NBONDS: found 10665 intra-atom interactions NBONDS: found 10660 intra-atom interactions NBONDS: found 10643 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10579 intra-atom interactions NBONDS: found 10496 intra-atom interactions NBONDS: found 10435 intra-atom interactions NBONDS: found 10399 intra-atom interactions NBONDS: found 10374 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10346 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=15676.509 E(kin)=6185.412 temperature=3065.131 | | Etotal =9491.096 grad(E)=125.234 E(BOND)=2033.213 E(ANGL)=3323.985 | | E(DIHE)=0.000 E(IMPR)=876.751 E(VDW )=57.790 E(CDIH)=316.495 | | E(NOE )=2758.378 E(PLAN)=124.485 | ------------------------------------------------------------------------------- NBONDS: found 10365 intra-atom interactions NBONDS: found 10366 intra-atom interactions NBONDS: found 10419 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10471 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10507 intra-atom interactions NBONDS: found 10515 intra-atom interactions NBONDS: found 10527 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=15674.677 E(kin)=6248.188 temperature=3096.239 | | Etotal =9426.490 grad(E)=124.002 E(BOND)=2005.093 E(ANGL)=3136.987 | | E(DIHE)=0.000 E(IMPR)=826.848 E(VDW )=60.225 E(CDIH)=322.059 | | E(NOE )=2950.750 E(PLAN)=124.528 | ------------------------------------------------------------------------------- NBONDS: found 10539 intra-atom interactions NBONDS: found 10527 intra-atom interactions NBONDS: found 10537 intra-atom interactions NBONDS: found 10504 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10405 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=15694.559 E(kin)=5895.134 temperature=2921.287 | | Etotal =9799.424 grad(E)=127.885 E(BOND)=2178.127 E(ANGL)=3216.963 | | E(DIHE)=0.000 E(IMPR)=916.284 E(VDW )=58.095 E(CDIH)=388.948 | | E(NOE )=2921.591 E(PLAN)=119.415 | ------------------------------------------------------------------------------- NBONDS: found 10334 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10143 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10201 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10133 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=15729.288 E(kin)=6223.236 temperature=3083.875 | | Etotal =9506.052 grad(E)=118.341 E(BOND)=1962.706 E(ANGL)=3304.989 | | E(DIHE)=0.000 E(IMPR)=874.512 E(VDW )=57.512 E(CDIH)=404.030 | | E(NOE )=2782.129 E(PLAN)=120.174 | ------------------------------------------------------------------------------- NBONDS: found 10111 intra-atom interactions NBONDS: found 10093 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10038 intra-atom interactions NBONDS: found 10043 intra-atom interactions NBONDS: found 10033 intra-atom interactions NBONDS: found 10013 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=15904.794 E(kin)=6279.280 temperature=3111.647 | | Etotal =9625.513 grad(E)=125.378 E(BOND)=1928.311 E(ANGL)=3329.619 | | E(DIHE)=0.000 E(IMPR)=911.582 E(VDW )=55.727 E(CDIH)=357.773 | | E(NOE )=2924.808 E(PLAN)=117.693 | ------------------------------------------------------------------------------- NBONDS: found 10029 intra-atom interactions NBONDS: found 10049 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10097 intra-atom interactions NBONDS: found 10030 intra-atom interactions NBONDS: found 10030 intra-atom interactions NBONDS: found 10040 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=15773.205 E(kin)=6226.389 temperature=3085.437 | | Etotal =9546.816 grad(E)=124.790 E(BOND)=1888.304 E(ANGL)=3243.219 | | E(DIHE)=0.000 E(IMPR)=906.121 E(VDW )=58.879 E(CDIH)=417.238 | | E(NOE )=2864.901 E(PLAN)=168.153 | ------------------------------------------------------------------------------- NBONDS: found 10107 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10101 intra-atom interactions NBONDS: found 9994 intra-atom interactions NBONDS: found 9972 intra-atom interactions NBONDS: found 9953 intra-atom interactions NBONDS: found 9996 intra-atom interactions NBONDS: found 10016 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=15665.795 E(kin)=6165.839 temperature=3055.432 | | Etotal =9499.956 grad(E)=123.976 E(BOND)=1820.380 E(ANGL)=3510.049 | | E(DIHE)=0.000 E(IMPR)=838.730 E(VDW )=56.163 E(CDIH)=310.516 | | E(NOE )=2824.966 E(PLAN)=139.152 | ------------------------------------------------------------------------------- NBONDS: found 10054 intra-atom interactions NBONDS: found 10094 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 10027 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 10110 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=15727.239 E(kin)=6185.155 temperature=3065.004 | | Etotal =9542.084 grad(E)=121.902 E(BOND)=2075.638 E(ANGL)=3308.111 | | E(DIHE)=0.000 E(IMPR)=833.759 E(VDW )=57.705 E(CDIH)=308.101 | | E(NOE )=2814.133 E(PLAN)=144.638 | ------------------------------------------------------------------------------- NBONDS: found 10131 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10224 intra-atom interactions NBONDS: found 10306 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10236 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10238 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=15842.960 E(kin)=6039.690 temperature=2992.920 | | Etotal =9803.270 grad(E)=127.713 E(BOND)=1982.973 E(ANGL)=3480.135 | | E(DIHE)=0.000 E(IMPR)=844.216 E(VDW )=58.355 E(CDIH)=326.211 | | E(NOE )=2981.496 E(PLAN)=129.882 | ------------------------------------------------------------------------------- NBONDS: found 10254 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10171 intra-atom interactions NBONDS: found 10017 intra-atom interactions NBONDS: found 10007 intra-atom interactions NBONDS: found 10008 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=15987.711 E(kin)=6236.911 temperature=3090.652 | | Etotal =9750.799 grad(E)=129.658 E(BOND)=2020.185 E(ANGL)=3501.485 | | E(DIHE)=0.000 E(IMPR)=946.172 E(VDW )=49.886 E(CDIH)=356.281 | | E(NOE )=2730.300 E(PLAN)=146.490 | ------------------------------------------------------------------------------- NBONDS: found 9943 intra-atom interactions NBONDS: found 9935 intra-atom interactions NBONDS: found 9929 intra-atom interactions NBONDS: found 9940 intra-atom interactions NBONDS: found 9958 intra-atom interactions NBONDS: found 9954 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 9974 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=15766.673 E(kin)=6105.765 temperature=3025.663 | | Etotal =9660.908 grad(E)=125.538 E(BOND)=2099.392 E(ANGL)=3522.406 | | E(DIHE)=0.000 E(IMPR)=840.722 E(VDW )=48.719 E(CDIH)=341.925 | | E(NOE )=2664.009 E(PLAN)=143.734 | ------------------------------------------------------------------------------- NBONDS: found 10020 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9939 intra-atom interactions NBONDS: found 9902 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=15723.664 E(kin)=6000.067 temperature=2973.285 | | Etotal =9723.597 grad(E)=128.599 E(BOND)=2246.090 E(ANGL)=3338.004 | | E(DIHE)=0.000 E(IMPR)=938.504 E(VDW )=51.034 E(CDIH)=304.537 | | E(NOE )=2722.993 E(PLAN)=122.435 | ------------------------------------------------------------------------------- NBONDS: found 9929 intra-atom interactions NBONDS: found 9934 intra-atom interactions NBONDS: found 10003 intra-atom interactions NBONDS: found 9942 intra-atom interactions NBONDS: found 9912 intra-atom interactions NBONDS: found 9912 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9903 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=15784.054 E(kin)=5807.305 temperature=2877.763 | | Etotal =9976.749 grad(E)=128.525 E(BOND)=2140.018 E(ANGL)=3415.733 | | E(DIHE)=0.000 E(IMPR)=1040.298 E(VDW )=52.223 E(CDIH)=346.086 | | E(NOE )=2824.276 E(PLAN)=158.114 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9947 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=25678.128 E(kin)=5807.305 temperature=2877.763 | | Etotal =19870.824 grad(E)=314.643 E(BOND)=5350.046 E(ANGL)=8539.334 | | E(DIHE)=0.000 E(IMPR)=2600.745 E(VDW )=52.223 E(CDIH)=346.086 | | E(NOE )=2824.276 E(PLAN)=158.114 | ------------------------------------------------------------------------------- NBONDS: found 9955 intra-atom interactions NBONDS: found 10001 intra-atom interactions NBONDS: found 10021 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 10013 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10116 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18693.790 E(kin)=6227.875 temperature=3086.174 | | Etotal =12465.915 grad(E)=217.341 E(BOND)=2553.381 E(ANGL)=4343.807 | | E(DIHE)=0.000 E(IMPR)=970.613 E(VDW )=55.202 E(CDIH)=403.630 | | E(NOE )=4027.933 E(PLAN)=111.348 | ------------------------------------------------------------------------------- NBONDS: found 10182 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10259 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10332 intra-atom interactions NBONDS: found 10388 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17928.743 E(kin)=6020.022 temperature=2983.174 | | Etotal =11908.721 grad(E)=215.718 E(BOND)=2394.225 E(ANGL)=4036.070 | | E(DIHE)=0.000 E(IMPR)=1081.571 E(VDW )=56.078 E(CDIH)=396.292 | | E(NOE )=3783.874 E(PLAN)=160.613 | ------------------------------------------------------------------------------- NBONDS: found 10376 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10322 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10239 intra-atom interactions NBONDS: found 10239 intra-atom interactions NBONDS: found 10205 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17713.984 E(kin)=6082.365 temperature=3014.067 | | Etotal =11631.618 grad(E)=209.978 E(BOND)=2293.016 E(ANGL)=3930.312 | | E(DIHE)=0.000 E(IMPR)=1000.662 E(VDW )=53.532 E(CDIH)=433.976 | | E(NOE )=3788.485 E(PLAN)=131.635 | ------------------------------------------------------------------------------- NBONDS: found 10123 intra-atom interactions NBONDS: found 10052 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10046 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10043 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17674.177 E(kin)=6187.295 temperature=3066.065 | | Etotal =11486.882 grad(E)=203.631 E(BOND)=2184.205 E(ANGL)=3931.791 | | E(DIHE)=0.000 E(IMPR)=956.721 E(VDW )=52.648 E(CDIH)=411.336 | | E(NOE )=3781.407 E(PLAN)=168.774 | ------------------------------------------------------------------------------- NBONDS: found 10038 intra-atom interactions NBONDS: found 10049 intra-atom interactions NBONDS: found 10079 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10126 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17695.308 E(kin)=5743.446 temperature=2846.119 | | Etotal =11951.862 grad(E)=212.485 E(BOND)=2333.313 E(ANGL)=4202.988 | | E(DIHE)=0.000 E(IMPR)=1146.153 E(VDW )=53.443 E(CDIH)=372.364 | | E(NOE )=3714.213 E(PLAN)=129.389 | ------------------------------------------------------------------------------- NBONDS: found 10171 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10129 intra-atom interactions NBONDS: found 10128 intra-atom interactions NBONDS: found 10102 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17719.819 E(kin)=5894.929 temperature=2921.185 | | Etotal =11824.890 grad(E)=208.810 E(BOND)=2352.091 E(ANGL)=3810.249 | | E(DIHE)=0.000 E(IMPR)=1200.654 E(VDW )=54.247 E(CDIH)=427.662 | | E(NOE )=3828.401 E(PLAN)=151.587 | ------------------------------------------------------------------------------- NBONDS: found 10100 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10080 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10183 intra-atom interactions NBONDS: found 10261 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=17765.673 E(kin)=6075.553 temperature=3010.691 | | Etotal =11690.121 grad(E)=211.198 E(BOND)=2374.245 E(ANGL)=4197.651 | | E(DIHE)=0.000 E(IMPR)=999.068 E(VDW )=55.929 E(CDIH)=396.898 | | E(NOE )=3547.508 E(PLAN)=118.822 | ------------------------------------------------------------------------------- NBONDS: found 10344 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10365 intra-atom interactions NBONDS: found 10392 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 17:03:07 created by user: COOR>ATOM 1 P GUA 1 13.541 2.340 -8.461 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.861 4.493 -9.451 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 = 2.5276 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6599 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2936 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1601 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4211 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2066 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6452 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4754 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1832 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3654 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0413 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3620 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9468 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3569 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3943 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3886 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8381 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1759 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8464 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1113 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8519 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 14602 intra-atom interactions NBONDS: found 14660 intra-atom interactions NBONDS: found 14807 intra-atom interactions NBONDS: found 14908 intra-atom interactions NBONDS: found 15086 intra-atom interactions NBONDS: found 15328 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =115544.410 grad(E)=416.177 E(BOND)=19252.504 E(VDW )=9216.375 | | E(CDIH)=4533.667 E(NOE )=81852.725 E(PLAN)=689.139 | ------------------------------------------------------------------------------- NBONDS: found 15433 intra-atom interactions NBONDS: found 15466 intra-atom interactions NBONDS: found 15471 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =64988.151 grad(E)=147.923 E(BOND)=3888.785 E(VDW )=7147.482 | | E(CDIH)=3380.239 E(NOE )=50023.569 E(PLAN)=548.076 | ------------------------------------------------------------------------------- NBONDS: found 15509 intra-atom interactions NBONDS: found 15545 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =47950.119 grad(E)=145.097 E(BOND)=2472.465 E(VDW )=5487.691 | | E(CDIH)=3594.676 E(NOE )=35987.249 E(PLAN)=408.038 | ------------------------------------------------------------------------------- NBONDS: found 15543 intra-atom interactions NBONDS: found 15564 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =38249.157 grad(E)=91.828 E(BOND)=1854.202 E(VDW )=4203.258 | | E(CDIH)=3012.535 E(NOE )=28819.617 E(PLAN)=359.544 | ------------------------------------------------------------------------------- NBONDS: found 15521 intra-atom interactions NBONDS: found 15558 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =32021.340 grad(E)=83.570 E(BOND)=1463.869 E(VDW )=3668.919 | | E(CDIH)=2599.914 E(NOE )=23952.568 E(PLAN)=336.070 | ------------------------------------------------------------------------------- NBONDS: found 15477 intra-atom interactions NBONDS: found 15465 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =27743.209 grad(E)=66.346 E(BOND)=1226.314 E(VDW )=3161.629 | | E(CDIH)=2239.032 E(NOE )=20757.760 E(PLAN)=358.474 | ------------------------------------------------------------------------------- NBONDS: found 15459 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =24046.403 grad(E)=61.511 E(BOND)=734.136 E(VDW )=2477.758 | | E(CDIH)=2245.512 E(NOE )=18240.025 E(PLAN)=348.972 | ------------------------------------------------------------------------------- NBONDS: found 15385 intra-atom interactions NBONDS: found 15246 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =21159.121 grad(E)=61.227 E(BOND)=804.165 E(VDW )=1724.103 | | E(CDIH)=1918.069 E(NOE )=16359.499 E(PLAN)=353.285 | ------------------------------------------------------------------------------- NBONDS: found 15211 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =19547.141 grad(E)=69.080 E(BOND)=579.966 E(VDW )=1437.407 | | E(CDIH)=1879.683 E(NOE )=15329.284 E(PLAN)=320.800 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =19492.735 grad(E)=71.919 E(BOND)=610.628 E(VDW )=1435.997 | | E(CDIH)=1812.963 E(NOE )=15313.052 E(PLAN)=320.095 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =19561.024 grad(E)=71.914 E(BOND)=610.606 E(VDW )=1435.998 | | E(CDIH)=1881.261 E(NOE )=15313.063 E(PLAN)=320.096 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =19492.727 grad(E)=71.918 E(BOND)=610.611 E(VDW )=1435.998 | | E(CDIH)=1812.962 E(NOE )=15313.060 E(PLAN)=320.095 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =19492.726 grad(E)=71.918 E(BOND)=610.611 E(VDW )=1435.998 | | E(CDIH)=1812.962 E(NOE )=15313.061 E(PLAN)=320.095 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =19492.726 grad(E)=71.918 E(BOND)=610.610 E(VDW )=1435.998 | | E(CDIH)=1812.962 E(NOE )=15313.061 E(PLAN)=320.096 | ------------------------------------------------------------------------------- %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 15228 intra-atom interactions NBONDS: found 15057 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =107835.878 grad(E)=366.166 E(BOND)=12731.208 E(ANGL)=68298.125 | | E(VDW )=3556.931 E(CDIH)=3357.913 E(NOE )=19292.469 E(PLAN)=599.232 | ------------------------------------------------------------------------------- NBONDS: found 14974 intra-atom interactions NBONDS: found 14969 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =74095.818 grad(E)=176.446 E(BOND)=4335.380 E(ANGL)=38587.876 | | E(VDW )=3928.582 E(CDIH)=3940.722 E(NOE )=22697.388 E(PLAN)=605.871 | ------------------------------------------------------------------------------- NBONDS: found 14901 intra-atom interactions NBONDS: found 14866 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =60987.954 grad(E)=131.726 E(BOND)=3036.150 E(ANGL)=26641.999 | | E(VDW )=3443.510 E(CDIH)=4126.564 E(NOE )=23126.413 E(PLAN)=613.318 | ------------------------------------------------------------------------------- NBONDS: found 14818 intra-atom interactions NBONDS: found 14763 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =53754.249 grad(E)=99.107 E(BOND)=2502.305 E(ANGL)=21200.851 | | E(VDW )=3127.159 E(CDIH)=4212.201 E(NOE )=22130.110 E(PLAN)=581.622 | ------------------------------------------------------------------------------- NBONDS: found 14661 intra-atom interactions NBONDS: found 14558 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =48767.683 grad(E)=114.660 E(BOND)=2305.210 E(ANGL)=17591.593 | | E(VDW )=2783.952 E(CDIH)=4332.920 E(NOE )=21207.463 E(PLAN)=546.544 | ------------------------------------------------------------------------------- NBONDS: found 14553 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =45072.082 grad(E)=72.326 E(BOND)=1757.805 E(ANGL)=15880.916 | | E(VDW )=2582.243 E(CDIH)=4124.568 E(NOE )=20212.243 E(PLAN)=514.307 | ------------------------------------------------------------------------------- NBONDS: found 14469 intra-atom interactions NBONDS: found 14346 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42014.953 grad(E)=75.544 E(BOND)=1683.462 E(ANGL)=13915.690 | | E(VDW )=2335.745 E(CDIH)=4057.144 E(NOE )=19547.598 E(PLAN)=475.315 | ------------------------------------------------------------------------------- NBONDS: found 14307 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =39374.527 grad(E)=54.522 E(BOND)=1508.288 E(ANGL)=12267.304 | | E(VDW )=2172.459 E(CDIH)=3964.406 E(NOE )=19014.086 E(PLAN)=447.985 | ------------------------------------------------------------------------------- NBONDS: found 14190 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =37379.410 grad(E)=51.448 E(BOND)=1375.093 E(ANGL)=11362.804 | | E(VDW )=1997.686 E(CDIH)=3872.888 E(NOE )=18329.557 E(PLAN)=441.382 | ------------------------------------------------------------------------------- NBONDS: found 14134 intra-atom interactions NBONDS: found 14072 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36047.614 grad(E)=40.917 E(BOND)=1230.271 E(ANGL)=10845.520 | | E(VDW )=1810.054 E(CDIH)=3787.670 E(NOE )=17923.497 E(PLAN)=450.602 | ------------------------------------------------------------------------------- NBONDS: found 14023 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =34959.581 grad(E)=41.937 E(BOND)=1165.030 E(ANGL)=10454.097 | | E(VDW )=1634.933 E(CDIH)=3758.294 E(NOE )=17499.416 E(PLAN)=447.810 | ------------------------------------------------------------------------------- NBONDS: found 13911 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =34081.585 grad(E)=42.039 E(BOND)=1083.127 E(ANGL)=10142.275 | | E(VDW )=1548.631 E(CDIH)=3685.216 E(NOE )=17194.934 E(PLAN)=427.402 | ------------------------------------------------------------------------------- NBONDS: found 13816 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =33379.580 grad(E)=33.971 E(BOND)=1056.064 E(ANGL)=9980.504 | | E(VDW )=1546.005 E(CDIH)=3644.203 E(NOE )=16748.705 E(PLAN)=404.100 | ------------------------------------------------------------------------------- NBONDS: found 13704 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =32760.653 grad(E)=31.276 E(BOND)=1070.689 E(ANGL)=9791.983 | | E(VDW )=1553.637 E(CDIH)=3615.559 E(NOE )=16346.632 E(PLAN)=382.154 | ------------------------------------------------------------------------------- NBONDS: found 13543 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =32178.171 grad(E)=33.274 E(BOND)=1082.226 E(ANGL)=9727.391 | | E(VDW )=1442.551 E(CDIH)=3585.420 E(NOE )=15976.930 E(PLAN)=363.652 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =31589.477 grad(E)=34.946 E(BOND)=1103.831 E(ANGL)=9619.860 | | E(VDW )=1383.157 E(CDIH)=3505.043 E(NOE )=15633.853 E(PLAN)=343.731 | ------------------------------------------------------------------------------- NBONDS: found 13364 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =31041.503 grad(E)=29.655 E(BOND)=1039.635 E(ANGL)=9410.634 | | E(VDW )=1391.773 E(CDIH)=3441.197 E(NOE )=15433.082 E(PLAN)=325.182 | ------------------------------------------------------------------------------- NBONDS: found 13177 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =30541.175 grad(E)=27.286 E(BOND)=980.156 E(ANGL)=9300.103 | | E(VDW )=1405.433 E(CDIH)=3427.099 E(NOE )=15111.694 E(PLAN)=316.692 | ------------------------------------------------------------------------------- NBONDS: found 13034 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =30034.066 grad(E)=25.756 E(BOND)=999.347 E(ANGL)=9215.031 | | E(VDW )=1338.876 E(CDIH)=3413.884 E(NOE )=14752.477 E(PLAN)=314.450 | ------------------------------------------------------------------------------- NBONDS: found 12899 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29561.774 grad(E)=27.893 E(BOND)=962.850 E(ANGL)=9136.041 | | E(VDW )=1247.502 E(CDIH)=3427.087 E(NOE )=14459.859 E(PLAN)=328.434 | ------------------------------------------------------------------------------- NBONDS: found 12737 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =28337.051 grad(E)=58.687 E(BOND)=1113.786 E(ANGL)=7934.636 | | E(VDW )=1192.222 E(CDIH)=3470.204 E(NOE )=14303.602 E(PLAN)=322.601 | ------------------------------------------------------------------------------- NBONDS: found 12673 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =27428.271 grad(E)=35.884 E(BOND)=961.372 E(ANGL)=7588.777 | | E(VDW )=1111.629 E(CDIH)=3443.901 E(NOE )=14007.372 E(PLAN)=315.219 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =26960.199 grad(E)=17.247 E(BOND)=915.063 E(ANGL)=7341.762 | | E(VDW )=1097.355 E(CDIH)=3402.352 E(NOE )=13894.551 E(PLAN)=309.116 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =26648.946 grad(E)=21.996 E(BOND)=906.621 E(ANGL)=7153.188 | | E(VDW )=1087.709 E(CDIH)=3371.759 E(NOE )=13821.941 E(PLAN)=307.727 | ------------------------------------------------------------------------------- NBONDS: found 12665 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =26391.173 grad(E)=18.735 E(BOND)=896.390 E(ANGL)=7135.745 | | E(VDW )=1073.423 E(CDIH)=3328.784 E(NOE )=13647.375 E(PLAN)=309.456 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =26167.997 grad(E)=18.452 E(BOND)=858.728 E(ANGL)=7091.993 | | E(VDW )=1046.622 E(CDIH)=3297.489 E(NOE )=13565.143 E(PLAN)=308.022 | ------------------------------------------------------------------------------- NBONDS: found 12606 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =25966.868 grad(E)=15.138 E(BOND)=833.833 E(ANGL)=7094.570 | | E(VDW )=1022.380 E(CDIH)=3266.929 E(NOE )=13439.006 E(PLAN)=310.151 | ------------------------------------------------------------------------------- NBONDS: found 12594 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =25796.947 grad(E)=15.248 E(BOND)=835.707 E(ANGL)=7108.707 | | E(VDW )=1026.985 E(CDIH)=3230.937 E(NOE )=13282.086 E(PLAN)=312.525 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =25666.677 grad(E)=15.793 E(BOND)=833.334 E(ANGL)=7075.926 | | E(VDW )=1002.920 E(CDIH)=3207.203 E(NOE )=13232.698 E(PLAN)=314.596 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =25546.882 grad(E)=13.782 E(BOND)=819.843 E(ANGL)=7055.584 | | E(VDW )=971.103 E(CDIH)=3191.644 E(NOE )=13198.898 E(PLAN)=309.811 | ------------------------------------------------------------------------------- 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= 0.111465592E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.32434 -0.28550 -0.13055 ang. mom. [amu A/ps] : 78676.40797-215948.29499 -46450.50337 kin. ener. [Kcal/mol] : 16.48434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 12515 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35503.184 E(kin)=6298.988 temperature=3121.413 | | Etotal =29204.195 grad(E)=78.345 E(BOND)=81.984 E(ANGL)=705.558 | | E(DIHE)=0.000 E(IMPR)=10745.197 E(VDW )=971.103 E(CDIH)=3191.644 | | E(NOE )=13198.898 E(PLAN)=309.811 | ------------------------------------------------------------------------------- NBONDS: found 12534 intra-atom interactions NBONDS: found 12468 intra-atom interactions NBONDS: found 12416 intra-atom interactions NBONDS: found 12396 intra-atom interactions NBONDS: found 12392 intra-atom interactions NBONDS: found 12351 intra-atom interactions NBONDS: found 12355 intra-atom interactions NBONDS: found 12303 intra-atom interactions NBONDS: found 12325 intra-atom interactions NBONDS: found 12262 intra-atom interactions NBONDS: found 12271 intra-atom interactions NBONDS: found 12244 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32225.581 E(kin)=7280.688 temperature=3607.886 | | Etotal =24944.893 grad(E)=71.208 E(BOND)=2738.307 E(ANGL)=5182.907 | | E(DIHE)=0.000 E(IMPR)=5789.856 E(VDW )=417.834 E(CDIH)=1773.810 | | E(NOE )=8763.732 E(PLAN)=278.447 | ------------------------------------------------------------------------------- NBONDS: found 12232 intra-atom interactions NBONDS: found 12213 intra-atom interactions NBONDS: found 12202 intra-atom interactions NBONDS: found 12171 intra-atom interactions NBONDS: found 12157 intra-atom interactions NBONDS: found 12145 intra-atom interactions NBONDS: found 12105 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 12002 intra-atom interactions NBONDS: found 11903 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29557.831 E(kin)=6819.359 temperature=3379.279 | | Etotal =22738.472 grad(E)=65.321 E(BOND)=2731.012 E(ANGL)=4382.309 | | E(DIHE)=0.000 E(IMPR)=5493.091 E(VDW )=447.691 E(CDIH)=1462.708 | | E(NOE )=7863.142 E(PLAN)=358.518 | ------------------------------------------------------------------------------- NBONDS: found 11865 intra-atom interactions NBONDS: found 11811 intra-atom interactions NBONDS: found 11783 intra-atom interactions NBONDS: found 11750 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11735 intra-atom interactions NBONDS: found 11659 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11549 intra-atom interactions NBONDS: found 11506 intra-atom interactions NBONDS: found 11454 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27714.033 E(kin)=6289.035 temperature=3116.481 | | Etotal =21424.999 grad(E)=65.376 E(BOND)=2603.337 E(ANGL)=4142.391 | | E(DIHE)=0.000 E(IMPR)=5355.504 E(VDW )=269.294 E(CDIH)=1332.086 | | E(NOE )=7489.926 E(PLAN)=232.461 | ------------------------------------------------------------------------------- NBONDS: found 11437 intra-atom interactions NBONDS: found 11386 intra-atom interactions NBONDS: found 11349 intra-atom interactions NBONDS: found 11343 intra-atom interactions NBONDS: found 11267 intra-atom interactions NBONDS: found 11196 intra-atom interactions NBONDS: found 11147 intra-atom interactions NBONDS: found 11072 intra-atom interactions NBONDS: found 11000 intra-atom interactions NBONDS: found 10959 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26778.822 E(kin)=6399.055 temperature=3171.000 | | Etotal =20379.767 grad(E)=60.981 E(BOND)=2599.103 E(ANGL)=3890.512 | | E(DIHE)=0.000 E(IMPR)=5122.242 E(VDW )=229.458 E(CDIH)=1414.210 | | E(NOE )=6996.852 E(PLAN)=127.390 | ------------------------------------------------------------------------------- NBONDS: found 10925 intra-atom interactions NBONDS: found 10893 intra-atom interactions NBONDS: found 10846 intra-atom interactions NBONDS: found 10786 intra-atom interactions NBONDS: found 10730 intra-atom interactions NBONDS: found 10713 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10763 intra-atom interactions NBONDS: found 10757 intra-atom interactions NBONDS: found 10738 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=25903.753 E(kin)=6221.336 temperature=3082.933 | | Etotal =19682.417 grad(E)=63.506 E(BOND)=2606.765 E(ANGL)=3977.680 | | E(DIHE)=0.000 E(IMPR)=5290.214 E(VDW )=247.168 E(CDIH)=1489.855 | | E(NOE )=5852.472 E(PLAN)=218.264 | ------------------------------------------------------------------------------- NBONDS: found 10796 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10860 intra-atom interactions NBONDS: found 10869 intra-atom interactions NBONDS: found 10908 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10982 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10995 intra-atom interactions NBONDS: found 10976 intra-atom interactions NBONDS: found 10963 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25731.353 E(kin)=6129.365 temperature=3037.358 | | Etotal =19601.988 grad(E)=65.896 E(BOND)=2526.059 E(ANGL)=3991.270 | | E(DIHE)=0.000 E(IMPR)=5017.922 E(VDW )=454.931 E(CDIH)=1236.696 | | E(NOE )=6188.981 E(PLAN)=186.128 | ------------------------------------------------------------------------------- NBONDS: found 11024 intra-atom interactions NBONDS: found 11086 intra-atom interactions NBONDS: found 11117 intra-atom interactions NBONDS: found 11084 intra-atom interactions NBONDS: found 11115 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11115 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11129 intra-atom interactions NBONDS: found 11144 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24890.372 E(kin)=6017.867 temperature=2982.106 | | Etotal =18872.506 grad(E)=65.792 E(BOND)=2293.737 E(ANGL)=3750.225 | | E(DIHE)=0.000 E(IMPR)=4718.395 E(VDW )=414.274 E(CDIH)=1366.220 | | E(NOE )=6163.934 E(PLAN)=165.720 | ------------------------------------------------------------------------------- NBONDS: found 11189 intra-atom interactions NBONDS: found 11217 intra-atom interactions NBONDS: found 11272 intra-atom interactions NBONDS: found 11311 intra-atom interactions NBONDS: found 11319 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 11295 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35670.608 E(kin)=5844.422 temperature=2896.156 | | Etotal =29826.186 grad(E)=122.375 E(BOND)=4689.092 E(ANGL)=7603.618 | | E(DIHE)=0.000 E(IMPR)=9589.631 E(VDW )=286.555 E(CDIH)=1289.732 | | E(NOE )=6226.735 E(PLAN)=140.825 | ------------------------------------------------------------------------------- NBONDS: found 11305 intra-atom interactions NBONDS: found 11308 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11258 intra-atom interactions NBONDS: found 11258 intra-atom interactions NBONDS: found 11244 intra-atom interactions NBONDS: found 11224 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11228 intra-atom interactions NBONDS: found 11207 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31344.882 E(kin)=6349.812 temperature=3146.599 | | Etotal =24995.070 grad(E)=93.141 E(BOND)=2500.720 E(ANGL)=4881.703 | | E(DIHE)=0.000 E(IMPR)=8845.664 E(VDW )=409.554 E(CDIH)=1489.102 | | E(NOE )=6643.523 E(PLAN)=224.805 | ------------------------------------------------------------------------------- NBONDS: found 11204 intra-atom interactions NBONDS: found 11144 intra-atom interactions NBONDS: found 11077 intra-atom interactions NBONDS: found 11092 intra-atom interactions NBONDS: found 11110 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11138 intra-atom interactions NBONDS: found 11140 intra-atom interactions NBONDS: found 11148 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30299.323 E(kin)=6193.492 temperature=3069.135 | | Etotal =24105.831 grad(E)=88.942 E(BOND)=2411.915 E(ANGL)=4602.994 | | E(DIHE)=0.000 E(IMPR)=8666.468 E(VDW )=236.619 E(CDIH)=1372.432 | | E(NOE )=6588.550 E(PLAN)=226.854 | ------------------------------------------------------------------------------- NBONDS: found 11125 intra-atom interactions NBONDS: found 11112 intra-atom interactions NBONDS: found 11168 intra-atom interactions NBONDS: found 11194 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11208 intra-atom interactions NBONDS: found 11221 intra-atom interactions NBONDS: found 11260 intra-atom interactions NBONDS: found 11290 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29893.009 E(kin)=6319.131 temperature=3131.395 | | Etotal =23573.878 grad(E)=82.784 E(BOND)=2105.873 E(ANGL)=4433.458 | | E(DIHE)=0.000 E(IMPR)=8705.198 E(VDW )=359.000 E(CDIH)=1455.329 | | E(NOE )=6399.853 E(PLAN)=115.165 | ------------------------------------------------------------------------------- NBONDS: found 11370 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11298 intra-atom interactions NBONDS: found 11274 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11295 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11368 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29524.928 E(kin)=5980.427 temperature=2963.553 | | Etotal =23544.501 grad(E)=87.709 E(BOND)=2364.293 E(ANGL)=4804.584 | | E(DIHE)=0.000 E(IMPR)=8252.240 E(VDW )=260.094 E(CDIH)=1450.479 | | E(NOE )=6245.031 E(PLAN)=167.780 | ------------------------------------------------------------------------------- NBONDS: found 11349 intra-atom interactions NBONDS: found 11343 intra-atom interactions NBONDS: found 11319 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11310 intra-atom interactions NBONDS: found 11337 intra-atom interactions NBONDS: found 11308 intra-atom interactions NBONDS: found 11366 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29381.454 E(kin)=6148.409 temperature=3046.795 | | Etotal =23233.045 grad(E)=84.947 E(BOND)=2528.587 E(ANGL)=4306.979 | | E(DIHE)=0.000 E(IMPR)=8565.578 E(VDW )=252.604 E(CDIH)=1490.162 | | E(NOE )=5951.508 E(PLAN)=137.628 | ------------------------------------------------------------------------------- NBONDS: found 11498 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11515 intra-atom interactions NBONDS: found 11474 intra-atom interactions NBONDS: found 11445 intra-atom interactions NBONDS: found 11482 intra-atom interactions NBONDS: found 11542 intra-atom interactions NBONDS: found 11609 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29314.196 E(kin)=6267.020 temperature=3105.572 | | Etotal =23047.176 grad(E)=81.584 E(BOND)=2392.298 E(ANGL)=4292.181 | | E(DIHE)=0.000 E(IMPR)=8464.570 E(VDW )=256.679 E(CDIH)=1411.283 | | E(NOE )=6041.654 E(PLAN)=188.510 | ------------------------------------------------------------------------------- NBONDS: found 11710 intra-atom interactions NBONDS: found 11769 intra-atom interactions NBONDS: found 11841 intra-atom interactions NBONDS: found 11905 intra-atom interactions NBONDS: found 12024 intra-atom interactions NBONDS: found 12109 intra-atom interactions NBONDS: found 12141 intra-atom interactions NBONDS: found 12193 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29443.213 E(kin)=5924.187 temperature=2935.683 | | Etotal =23519.026 grad(E)=87.441 E(BOND)=2486.490 E(ANGL)=4819.233 | | E(DIHE)=0.000 E(IMPR)=8286.708 E(VDW )=359.423 E(CDIH)=1514.208 | | E(NOE )=5870.931 E(PLAN)=182.033 | ------------------------------------------------------------------------------- NBONDS: found 12269 intra-atom interactions NBONDS: found 12312 intra-atom interactions NBONDS: found 12387 intra-atom interactions NBONDS: found 12378 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 12358 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37892.964 E(kin)=6294.513 temperature=3119.196 | | Etotal =31598.451 grad(E)=98.797 E(BOND)=2312.095 E(ANGL)=4876.562 | | E(DIHE)=0.000 E(IMPR)=16468.325 E(VDW )=352.024 E(CDIH)=1386.696 | | E(NOE )=6023.386 E(PLAN)=179.364 | ------------------------------------------------------------------------------- NBONDS: found 12384 intra-atom interactions NBONDS: found 12416 intra-atom interactions NBONDS: found 12413 intra-atom interactions NBONDS: found 12432 intra-atom interactions NBONDS: found 12453 intra-atom interactions NBONDS: found 12520 intra-atom interactions NBONDS: found 12611 intra-atom interactions NBONDS: found 12722 intra-atom interactions NBONDS: found 12763 intra-atom interactions NBONDS: found 12865 intra-atom interactions NBONDS: found 12923 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32967.011 E(kin)=8023.936 temperature=3976.197 | | Etotal =24943.076 grad(E)=104.720 E(BOND)=3297.287 E(ANGL)=7863.489 | | E(DIHE)=0.000 E(IMPR)=3947.416 E(VDW )=438.286 E(CDIH)=1978.757 | | E(NOE )=7164.453 E(PLAN)=253.387 | ------------------------------------------------------------------------------- NBONDS: found 12966 intra-atom interactions NBONDS: found 12971 intra-atom interactions NBONDS: found 12985 intra-atom interactions NBONDS: found 12974 intra-atom interactions NBONDS: found 12948 intra-atom interactions NBONDS: found 12977 intra-atom interactions NBONDS: found 12996 intra-atom interactions NBONDS: found 13028 intra-atom interactions NBONDS: found 13022 intra-atom interactions NBONDS: found 13050 intra-atom interactions NBONDS: found 13065 intra-atom interactions NBONDS: found 13117 intra-atom interactions NBONDS: found 13133 intra-atom interactions NBONDS: found 13188 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28127.907 E(kin)=6946.784 temperature=3442.423 | | Etotal =21181.123 grad(E)=92.787 E(BOND)=2898.542 E(ANGL)=6279.384 | | E(DIHE)=0.000 E(IMPR)=1682.272 E(VDW )=474.894 E(CDIH)=1728.131 | | E(NOE )=7815.865 E(PLAN)=302.034 | ------------------------------------------------------------------------------- NBONDS: found 13206 intra-atom interactions NBONDS: found 13258 intra-atom interactions NBONDS: found 13264 intra-atom interactions NBONDS: found 13295 intra-atom interactions NBONDS: found 13320 intra-atom interactions NBONDS: found 13298 intra-atom interactions NBONDS: found 13296 intra-atom interactions NBONDS: found 13269 intra-atom interactions NBONDS: found 13255 intra-atom interactions NBONDS: found 13283 intra-atom interactions NBONDS: found 13305 intra-atom interactions NBONDS: found 13275 intra-atom interactions NBONDS: found 13250 intra-atom interactions NBONDS: found 13227 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27375.276 E(kin)=6544.919 temperature=3243.282 | | Etotal =20830.358 grad(E)=93.586 E(BOND)=3099.956 E(ANGL)=5886.821 | | E(DIHE)=0.000 E(IMPR)=1917.855 E(VDW )=467.162 E(CDIH)=1674.550 | | E(NOE )=7514.881 E(PLAN)=269.132 | ------------------------------------------------------------------------------- NBONDS: found 13270 intra-atom interactions NBONDS: found 13213 intra-atom interactions NBONDS: found 13189 intra-atom interactions NBONDS: found 13158 intra-atom interactions NBONDS: found 13158 intra-atom interactions NBONDS: found 13114 intra-atom interactions NBONDS: found 13057 intra-atom interactions NBONDS: found 13011 intra-atom interactions NBONDS: found 13000 intra-atom interactions NBONDS: found 12974 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26783.162 E(kin)=6071.672 temperature=3008.768 | | Etotal =20711.490 grad(E)=96.329 E(BOND)=2903.224 E(ANGL)=6090.871 | | E(DIHE)=0.000 E(IMPR)=1893.602 E(VDW )=452.543 E(CDIH)=1537.622 | | E(NOE )=7570.970 E(PLAN)=262.659 | ------------------------------------------------------------------------------- NBONDS: found 12920 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12938 intra-atom interactions NBONDS: found 12891 intra-atom interactions NBONDS: found 12888 intra-atom interactions NBONDS: found 12841 intra-atom interactions NBONDS: found 12851 intra-atom interactions NBONDS: found 12883 intra-atom interactions NBONDS: found 12896 intra-atom interactions NBONDS: found 12927 intra-atom interactions NBONDS: found 12909 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26612.203 E(kin)=5949.690 temperature=2948.321 | | Etotal =20662.512 grad(E)=99.167 E(BOND)=3050.785 E(ANGL)=6057.218 | | E(DIHE)=0.000 E(IMPR)=1754.263 E(VDW )=449.126 E(CDIH)=1530.205 | | E(NOE )=7561.173 E(PLAN)=259.742 | ------------------------------------------------------------------------------- NBONDS: found 12934 intra-atom interactions NBONDS: found 12919 intra-atom interactions NBONDS: found 12879 intra-atom interactions NBONDS: found 12813 intra-atom interactions NBONDS: found 12824 intra-atom interactions NBONDS: found 12817 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12775 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12768 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28929.981 E(kin)=8296.471 temperature=4111.250 | | Etotal =20633.510 grad(E)=106.107 E(BOND)=3262.762 E(ANGL)=6038.346 | | E(DIHE)=0.000 E(IMPR)=1636.365 E(VDW )=444.097 E(CDIH)=1608.018 | | E(NOE )=7412.297 E(PLAN)=231.625 | ------------------------------------------------------------------------------- NBONDS: found 12757 intra-atom interactions NBONDS: found 12809 intra-atom interactions NBONDS: found 12821 intra-atom interactions NBONDS: found 12851 intra-atom interactions NBONDS: found 12841 intra-atom interactions NBONDS: found 12871 intra-atom interactions NBONDS: found 12869 intra-atom interactions NBONDS: found 12910 intra-atom interactions NBONDS: found 12955 intra-atom interactions NBONDS: found 12946 intra-atom interactions NBONDS: found 12926 intra-atom interactions NBONDS: found 12953 intra-atom interactions NBONDS: found 12952 intra-atom interactions NBONDS: found 12931 intra-atom interactions NBONDS: found 12958 intra-atom interactions NBONDS: found 12982 intra-atom interactions NBONDS: found 13004 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27829.189 E(kin)=6320.990 temperature=3132.316 | | Etotal =21508.198 grad(E)=119.703 E(BOND)=3345.873 E(ANGL)=6300.449 | | E(DIHE)=0.000 E(IMPR)=2001.002 E(VDW )=451.211 E(CDIH)=1691.294 | | E(NOE )=7452.903 E(PLAN)=265.468 | ------------------------------------------------------------------------------- NBONDS: found 13001 intra-atom interactions NBONDS: found 13030 intra-atom interactions NBONDS: found 13049 intra-atom interactions NBONDS: found 13062 intra-atom interactions NBONDS: found 13100 intra-atom interactions NBONDS: found 13110 intra-atom interactions NBONDS: found 13158 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 11881 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37608.073 E(kin)=6797.858 temperature=3368.624 | | Etotal =30810.216 grad(E)=309.594 E(BOND)=6449.427 E(ANGL)=11257.551 | | E(DIHE)=0.000 E(IMPR)=3746.771 E(VDW )=82.503 E(CDIH)=1496.528 | | E(NOE )=7499.410 E(PLAN)=278.025 | ------------------------------------------------------------------------------- NBONDS: found 11916 intra-atom interactions NBONDS: found 11981 intra-atom interactions NBONDS: found 12029 intra-atom interactions NBONDS: found 12097 intra-atom interactions NBONDS: found 12104 intra-atom interactions NBONDS: found 12095 intra-atom interactions NBONDS: found 12112 intra-atom interactions NBONDS: found 12135 intra-atom interactions NBONDS: found 12167 intra-atom interactions NBONDS: found 12197 intra-atom interactions NBONDS: found 12196 intra-atom interactions NBONDS: found 12197 intra-atom interactions NBONDS: found 12253 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32281.481 E(kin)=6494.066 temperature=3218.083 | | Etotal =25787.415 grad(E)=153.801 E(BOND)=3554.588 E(ANGL)=7785.190 | | E(DIHE)=0.000 E(IMPR)=1967.000 E(VDW )=90.358 E(CDIH)=1888.239 | | E(NOE )=10162.386 E(PLAN)=339.655 | ------------------------------------------------------------------------------- NBONDS: found 12336 intra-atom interactions NBONDS: found 12362 intra-atom interactions NBONDS: found 12408 intra-atom interactions NBONDS: found 12455 intra-atom interactions NBONDS: found 12507 intra-atom interactions NBONDS: found 12489 intra-atom interactions NBONDS: found 12495 intra-atom interactions NBONDS: found 12506 intra-atom interactions NBONDS: found 12549 intra-atom interactions NBONDS: found 12591 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31357.744 E(kin)=6050.751 temperature=2998.401 | | Etotal =25306.994 grad(E)=146.620 E(BOND)=3211.924 E(ANGL)=7595.222 | | E(DIHE)=0.000 E(IMPR)=2221.541 E(VDW )=92.680 E(CDIH)=1548.894 | | E(NOE )=10354.772 E(PLAN)=281.959 | ------------------------------------------------------------------------------- NBONDS: found 12552 intra-atom interactions NBONDS: found 12647 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12634 intra-atom interactions NBONDS: found 12641 intra-atom interactions NBONDS: found 12684 intra-atom interactions NBONDS: found 12651 intra-atom interactions NBONDS: found 12650 intra-atom interactions NBONDS: found 12683 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31062.318 E(kin)=6361.891 temperature=3152.584 | | Etotal =24700.427 grad(E)=134.674 E(BOND)=3032.288 E(ANGL)=7293.564 | | E(DIHE)=0.000 E(IMPR)=1863.535 E(VDW )=93.230 E(CDIH)=1428.304 | | E(NOE )=10693.125 E(PLAN)=296.381 | ------------------------------------------------------------------------------- NBONDS: found 12698 intra-atom interactions NBONDS: found 12758 intra-atom interactions NBONDS: found 12750 intra-atom interactions NBONDS: found 12752 intra-atom interactions NBONDS: found 12775 intra-atom interactions NBONDS: found 12834 intra-atom interactions NBONDS: found 12931 intra-atom interactions NBONDS: found 12945 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30729.042 E(kin)=6137.332 temperature=3041.305 | | Etotal =24591.710 grad(E)=137.972 E(BOND)=2993.288 E(ANGL)=7337.604 | | E(DIHE)=0.000 E(IMPR)=1883.461 E(VDW )=103.693 E(CDIH)=1625.654 | | E(NOE )=10356.518 E(PLAN)=291.492 | ------------------------------------------------------------------------------- NBONDS: found 13052 intra-atom interactions NBONDS: found 13084 intra-atom interactions NBONDS: found 13115 intra-atom interactions NBONDS: found 13194 intra-atom interactions NBONDS: found 13310 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13428 intra-atom interactions NBONDS: found 13414 intra-atom interactions NBONDS: found 13436 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30730.649 E(kin)=6160.226 temperature=3052.650 | | Etotal =24570.423 grad(E)=135.625 E(BOND)=3334.163 E(ANGL)=6523.825 | | E(DIHE)=0.000 E(IMPR)=1808.236 E(VDW )=110.680 E(CDIH)=1647.572 | | E(NOE )=10812.674 E(PLAN)=333.274 | ------------------------------------------------------------------------------- NBONDS: found 13453 intra-atom interactions NBONDS: found 13462 intra-atom interactions NBONDS: found 13533 intra-atom interactions NBONDS: found 13592 intra-atom interactions NBONDS: found 13548 intra-atom interactions NBONDS: found 13514 intra-atom interactions NBONDS: found 13513 intra-atom interactions NBONDS: found 13526 intra-atom interactions NBONDS: found 13541 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30820.082 E(kin)=6130.842 temperature=3038.090 | | Etotal =24689.239 grad(E)=147.219 E(BOND)=3281.761 E(ANGL)=7062.540 | | E(DIHE)=0.000 E(IMPR)=2022.542 E(VDW )=112.093 E(CDIH)=1649.084 | | E(NOE )=10153.566 E(PLAN)=407.653 | ------------------------------------------------------------------------------- NBONDS: found 13623 intra-atom interactions NBONDS: found 13605 intra-atom interactions NBONDS: found 13532 intra-atom interactions NBONDS: found 13560 intra-atom interactions NBONDS: found 13556 intra-atom interactions NBONDS: found 13616 intra-atom interactions NBONDS: found 13663 intra-atom interactions NBONDS: found 13698 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30542.216 E(kin)=5897.693 temperature=2922.554 | | Etotal =24644.523 grad(E)=134.674 E(BOND)=3236.725 E(ANGL)=7280.192 | | E(DIHE)=0.000 E(IMPR)=1898.674 E(VDW )=111.357 E(CDIH)=1548.833 | | E(NOE )=10180.446 E(PLAN)=388.297 | ------------------------------------------------------------------------------- NBONDS: found 13731 intra-atom interactions NBONDS: found 13801 intra-atom interactions NBONDS: found 13756 intra-atom interactions NBONDS: found 13846 intra-atom interactions NBONDS: found 13899 intra-atom interactions NBONDS: found 13963 intra-atom interactions NBONDS: found 13938 intra-atom interactions NBONDS: found 13951 intra-atom interactions NBONDS: found 13912 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=30714.803 E(kin)=6008.776 temperature=2977.601 | | Etotal =24706.027 grad(E)=138.181 E(BOND)=3444.650 E(ANGL)=6893.257 | | E(DIHE)=0.000 E(IMPR)=1894.239 E(VDW )=118.581 E(CDIH)=1702.492 | | E(NOE )=10333.698 E(PLAN)=319.110 | ------------------------------------------------------------------------------- NBONDS: found 13918 intra-atom interactions NBONDS: found 13932 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13962 intra-atom interactions NBONDS: found 13930 intra-atom interactions NBONDS: found 14015 intra-atom interactions NBONDS: found 14013 intra-atom interactions NBONDS: found 14037 intra-atom interactions NBONDS: found 14032 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=30506.540 E(kin)=6164.652 temperature=3054.844 | | Etotal =24341.887 grad(E)=131.653 E(BOND)=3075.498 E(ANGL)=6953.600 | | E(DIHE)=0.000 E(IMPR)=1782.769 E(VDW )=115.235 E(CDIH)=1831.539 | | E(NOE )=10199.336 E(PLAN)=383.910 | ------------------------------------------------------------------------------- NBONDS: found 14126 intra-atom interactions NBONDS: found 14180 intra-atom interactions NBONDS: found 14202 intra-atom interactions NBONDS: found 14234 intra-atom interactions NBONDS: found 14258 intra-atom interactions NBONDS: found 14262 intra-atom interactions NBONDS: found 14274 intra-atom interactions NBONDS: found 14280 intra-atom interactions NBONDS: found 14317 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=30495.772 E(kin)=6050.455 temperature=2998.254 | | Etotal =24445.317 grad(E)=140.413 E(BOND)=3086.328 E(ANGL)=7057.425 | | E(DIHE)=0.000 E(IMPR)=1767.148 E(VDW )=123.549 E(CDIH)=1612.943 | | E(NOE )=10391.575 E(PLAN)=406.350 | ------------------------------------------------------------------------------- NBONDS: found 14291 intra-atom interactions NBONDS: found 14296 intra-atom interactions NBONDS: found 14359 intra-atom interactions NBONDS: found 14490 intra-atom interactions NBONDS: found 14526 intra-atom interactions NBONDS: found 14572 intra-atom interactions NBONDS: found 14634 intra-atom interactions NBONDS: found 14631 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=30516.245 E(kin)=6003.499 temperature=2974.986 | | Etotal =24512.746 grad(E)=137.439 E(BOND)=3231.649 E(ANGL)=6913.007 | | E(DIHE)=0.000 E(IMPR)=1795.824 E(VDW )=125.945 E(CDIH)=1563.228 | | E(NOE )=10476.925 E(PLAN)=406.167 | ------------------------------------------------------------------------------- NBONDS: found 14712 intra-atom interactions NBONDS: found 14789 intra-atom interactions NBONDS: found 14860 intra-atom interactions NBONDS: found 14876 intra-atom interactions NBONDS: found 14947 intra-atom interactions NBONDS: found 14897 intra-atom interactions NBONDS: found 14922 intra-atom interactions NBONDS: found 14935 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=30898.752 E(kin)=6321.391 temperature=3132.515 | | Etotal =24577.360 grad(E)=135.681 E(BOND)=3305.574 E(ANGL)=6990.470 | | E(DIHE)=0.000 E(IMPR)=1672.893 E(VDW )=130.609 E(CDIH)=1615.577 | | E(NOE )=10493.769 E(PLAN)=368.467 | ------------------------------------------------------------------------------- NBONDS: found 14918 intra-atom interactions NBONDS: found 14933 intra-atom interactions NBONDS: found 14925 intra-atom interactions NBONDS: found 14915 intra-atom interactions NBONDS: found 14927 intra-atom interactions NBONDS: found 14987 intra-atom interactions NBONDS: found 15075 intra-atom interactions NBONDS: found 15092 intra-atom interactions NBONDS: found 15135 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=30500.715 E(kin)=6072.687 temperature=3009.271 | | Etotal =24428.028 grad(E)=136.129 E(BOND)=2992.952 E(ANGL)=6826.857 | | E(DIHE)=0.000 E(IMPR)=1802.909 E(VDW )=138.618 E(CDIH)=1638.798 | | E(NOE )=10661.065 E(PLAN)=366.830 | ------------------------------------------------------------------------------- NBONDS: found 15189 intra-atom interactions NBONDS: found 15270 intra-atom interactions NBONDS: found 15374 intra-atom interactions NBONDS: found 15412 intra-atom interactions NBONDS: found 15450 intra-atom interactions NBONDS: found 15452 intra-atom interactions NBONDS: found 15501 intra-atom interactions NBONDS: found 15522 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=30494.076 E(kin)=6120.393 temperature=3032.912 | | Etotal =24373.683 grad(E)=137.298 E(BOND)=3013.055 E(ANGL)=7134.585 | | E(DIHE)=0.000 E(IMPR)=2021.191 E(VDW )=139.728 E(CDIH)=1688.924 | | E(NOE )=10010.960 E(PLAN)=365.239 | ------------------------------------------------------------------------------- NBONDS: found 15590 intra-atom interactions NBONDS: found 15598 intra-atom interactions NBONDS: found 15582 intra-atom interactions NBONDS: found 15638 intra-atom interactions NBONDS: found 15573 intra-atom interactions NBONDS: found 15576 intra-atom interactions NBONDS: found 15631 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=30537.042 E(kin)=6019.611 temperature=2982.970 | | Etotal =24517.431 grad(E)=138.804 E(BOND)=3152.217 E(ANGL)=6786.983 | | E(DIHE)=0.000 E(IMPR)=1753.055 E(VDW )=143.964 E(CDIH)=1750.152 | | E(NOE )=10628.104 E(PLAN)=302.956 | ------------------------------------------------------------------------------- NBONDS: found 15709 intra-atom interactions NBONDS: found 15651 intra-atom interactions NBONDS: found 15620 intra-atom interactions NBONDS: found 15601 intra-atom interactions NBONDS: found 15672 intra-atom interactions NBONDS: found 15691 intra-atom interactions NBONDS: found 15673 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=30400.737 E(kin)=6247.513 temperature=3095.905 | | Etotal =24153.224 grad(E)=134.340 E(BOND)=2963.342 E(ANGL)=7130.991 | | E(DIHE)=0.000 E(IMPR)=1870.308 E(VDW )=141.826 E(CDIH)=1638.525 | | E(NOE )=10033.377 E(PLAN)=374.856 | ------------------------------------------------------------------------------- NBONDS: found 15761 intra-atom interactions NBONDS: found 15860 intra-atom interactions NBONDS: found 15852 intra-atom interactions NBONDS: found 15928 intra-atom interactions NBONDS: found 15922 intra-atom interactions NBONDS: found 15873 intra-atom interactions NBONDS: found 15891 intra-atom interactions NBONDS: found 15881 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=30606.228 E(kin)=5855.112 temperature=2901.454 | | Etotal =24751.116 grad(E)=139.963 E(BOND)=3384.244 E(ANGL)=7039.831 | | E(DIHE)=0.000 E(IMPR)=1760.044 E(VDW )=140.047 E(CDIH)=1583.512 | | E(NOE )=10412.407 E(PLAN)=431.030 | ------------------------------------------------------------------------------- NBONDS: found 15878 intra-atom interactions NBONDS: found 15869 intra-atom interactions NBONDS: found 15858 intra-atom interactions NBONDS: found 15852 intra-atom interactions NBONDS: found 15860 intra-atom interactions NBONDS: found 15844 intra-atom interactions NBONDS: found 15827 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=30516.087 E(kin)=6163.150 temperature=3054.100 | | Etotal =24352.937 grad(E)=135.777 E(BOND)=2945.347 E(ANGL)=7271.368 | | E(DIHE)=0.000 E(IMPR)=1931.038 E(VDW )=141.556 E(CDIH)=1729.206 | | E(NOE )=9980.601 E(PLAN)=353.821 | ------------------------------------------------------------------------------- NBONDS: found 15833 intra-atom interactions NBONDS: found 15793 intra-atom interactions NBONDS: found 15816 intra-atom interactions NBONDS: found 15730 intra-atom interactions NBONDS: found 15685 intra-atom interactions NBONDS: found 15695 intra-atom interactions NBONDS: found 15750 intra-atom interactions NBONDS: found 15738 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=30541.409 E(kin)=5617.918 temperature=2783.914 | | Etotal =24923.490 grad(E)=142.628 E(BOND)=3853.942 E(ANGL)=6860.706 | | E(DIHE)=0.000 E(IMPR)=1797.509 E(VDW )=136.214 E(CDIH)=1688.808 | | E(NOE )=10198.960 E(PLAN)=387.351 | ------------------------------------------------------------------------------- NBONDS: found 15736 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15764 intra-atom interactions NBONDS: found 15774 intra-atom interactions NBONDS: found 15749 intra-atom interactions NBONDS: found 15728 intra-atom interactions NBONDS: found 15706 intra-atom interactions NBONDS: found 15749 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=30623.765 E(kin)=6103.370 temperature=3024.476 | | Etotal =24520.395 grad(E)=137.178 E(BOND)=3262.826 E(ANGL)=7192.398 | | E(DIHE)=0.000 E(IMPR)=1667.858 E(VDW )=133.691 E(CDIH)=1738.523 | | E(NOE )=10171.420 E(PLAN)=353.679 | ------------------------------------------------------------------------------- NBONDS: found 15816 intra-atom interactions NBONDS: found 15942 intra-atom interactions NBONDS: found 16069 intra-atom interactions NBONDS: found 16152 intra-atom interactions NBONDS: found 16250 intra-atom interactions NBONDS: found 16281 intra-atom interactions NBONDS: found 16217 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=30630.106 E(kin)=6151.911 temperature=3048.530 | | Etotal =24478.195 grad(E)=138.358 E(BOND)=3300.071 E(ANGL)=7109.466 | | E(DIHE)=0.000 E(IMPR)=1508.300 E(VDW )=137.333 E(CDIH)=1634.726 | | E(NOE )=10408.445 E(PLAN)=379.853 | ------------------------------------------------------------------------------- NBONDS: found 16245 intra-atom interactions NBONDS: found 16262 intra-atom interactions NBONDS: found 16313 intra-atom interactions NBONDS: found 16390 intra-atom interactions NBONDS: found 16480 intra-atom interactions NBONDS: found 16547 intra-atom interactions NBONDS: found 16714 intra-atom interactions NBONDS: found 16792 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=30526.741 E(kin)=5980.425 temperature=2963.552 | | Etotal =24546.316 grad(E)=138.455 E(BOND)=3427.273 E(ANGL)=6616.425 | | E(DIHE)=0.000 E(IMPR)=1785.594 E(VDW )=140.925 E(CDIH)=1608.582 | | E(NOE )=10577.145 E(PLAN)=390.373 | ------------------------------------------------------------------------------- NBONDS: found 16918 intra-atom interactions NBONDS: found 17070 intra-atom interactions NBONDS: found 17128 intra-atom interactions NBONDS: found 17080 intra-atom interactions NBONDS: found 17117 intra-atom interactions NBONDS: found 17164 intra-atom interactions NBONDS: found 17218 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=30726.789 E(kin)=5864.001 temperature=2905.859 | | Etotal =24862.788 grad(E)=141.342 E(BOND)=3175.353 E(ANGL)=6882.352 | | E(DIHE)=0.000 E(IMPR)=1674.389 E(VDW )=149.630 E(CDIH)=1665.863 | | E(NOE )=10877.734 E(PLAN)=437.468 | ------------------------------------------------------------------------------- NBONDS: found 17261 intra-atom interactions NBONDS: found 17251 intra-atom interactions NBONDS: found 17152 intra-atom interactions NBONDS: found 17107 intra-atom interactions NBONDS: found 17102 intra-atom interactions NBONDS: found 17118 intra-atom interactions NBONDS: found 17004 intra-atom interactions NBONDS: found 16962 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=30696.795 E(kin)=6112.560 temperature=3029.030 | | Etotal =24584.235 grad(E)=137.796 E(BOND)=3388.676 E(ANGL)=6789.033 | | E(DIHE)=0.000 E(IMPR)=1933.018 E(VDW )=145.794 E(CDIH)=1739.889 | | E(NOE )=10262.073 E(PLAN)=325.753 | ------------------------------------------------------------------------------- NBONDS: found 16832 intra-atom interactions NBONDS: found 16848 intra-atom interactions NBONDS: found 16970 intra-atom interactions NBONDS: found 16983 intra-atom interactions NBONDS: found 17025 intra-atom interactions NBONDS: found 17009 intra-atom interactions NBONDS: found 16982 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=30633.665 E(kin)=6011.957 temperature=2979.177 | | Etotal =24621.708 grad(E)=134.273 E(BOND)=3398.034 E(ANGL)=7216.203 | | E(DIHE)=0.000 E(IMPR)=1731.417 E(VDW )=153.898 E(CDIH)=1780.637 | | E(NOE )=9993.337 E(PLAN)=348.183 | ------------------------------------------------------------------------------- NBONDS: found 17005 intra-atom interactions NBONDS: found 17121 intra-atom interactions NBONDS: found 17156 intra-atom interactions NBONDS: found 17242 intra-atom interactions NBONDS: found 17208 intra-atom interactions NBONDS: found 17286 intra-atom interactions NBONDS: found 17336 intra-atom interactions NBONDS: found 17375 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=30712.956 E(kin)=6101.489 temperature=3023.544 | | Etotal =24611.467 grad(E)=141.368 E(BOND)=3054.419 E(ANGL)=7202.517 | | E(DIHE)=0.000 E(IMPR)=1963.972 E(VDW )=163.279 E(CDIH)=1566.459 | | E(NOE )=10360.296 E(PLAN)=300.524 | ------------------------------------------------------------------------------- NBONDS: found 17455 intra-atom interactions NBONDS: found 17366 intra-atom interactions NBONDS: found 17352 intra-atom interactions NBONDS: found 17363 intra-atom interactions NBONDS: found 17394 intra-atom interactions NBONDS: found 17381 intra-atom interactions NBONDS: found 17397 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=30556.119 E(kin)=5798.874 temperature=2873.586 | | Etotal =24757.245 grad(E)=144.230 E(BOND)=3148.031 E(ANGL)=7141.521 | | E(DIHE)=0.000 E(IMPR)=2112.847 E(VDW )=164.698 E(CDIH)=1565.580 | | E(NOE )=10358.708 E(PLAN)=265.861 | ------------------------------------------------------------------------------- NBONDS: found 17415 intra-atom interactions NBONDS: found 17402 intra-atom interactions NBONDS: found 17416 intra-atom interactions NBONDS: found 17242 intra-atom interactions NBONDS: found 17267 intra-atom interactions NBONDS: found 17320 intra-atom interactions NBONDS: found 17341 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=30530.293 E(kin)=5888.113 temperature=2917.807 | | Etotal =24642.180 grad(E)=138.465 E(BOND)=3221.626 E(ANGL)=6898.152 | | E(DIHE)=0.000 E(IMPR)=2005.938 E(VDW )=167.320 E(CDIH)=1642.246 | | E(NOE )=10395.731 E(PLAN)=311.167 | ------------------------------------------------------------------------------- NBONDS: found 17310 intra-atom interactions NBONDS: found 17348 intra-atom interactions NBONDS: found 17372 intra-atom interactions NBONDS: found 17483 intra-atom interactions NBONDS: found 17556 intra-atom interactions NBONDS: found 17599 intra-atom interactions NBONDS: found 17663 intra-atom interactions NBONDS: found 17730 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=30600.349 E(kin)=5799.155 temperature=2873.725 | | Etotal =24801.194 grad(E)=139.051 E(BOND)=3333.700 E(ANGL)=7372.767 | | E(DIHE)=0.000 E(IMPR)=1736.513 E(VDW )=171.830 E(CDIH)=1566.114 | | E(NOE )=10340.043 E(PLAN)=280.228 | ------------------------------------------------------------------------------- NBONDS: found 17851 intra-atom interactions NBONDS: found 17836 intra-atom interactions NBONDS: found 17939 intra-atom interactions NBONDS: found 17973 intra-atom interactions NBONDS: found 17999 intra-atom interactions NBONDS: found 18067 intra-atom interactions NBONDS: found 18118 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=30520.876 E(kin)=6161.065 temperature=3053.066 | | Etotal =24359.812 grad(E)=138.009 E(BOND)=3365.664 E(ANGL)=6893.727 | | E(DIHE)=0.000 E(IMPR)=1611.340 E(VDW )=183.050 E(CDIH)=1557.394 | | E(NOE )=10451.441 E(PLAN)=297.196 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 18142 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=48326.972 E(kin)=6161.065 temperature=3053.066 | | Etotal =42165.908 grad(E)=341.283 E(BOND)=8414.159 E(ANGL)=17234.318 | | E(DIHE)=0.000 E(IMPR)=4028.350 E(VDW )=183.050 E(CDIH)=1557.394 | | E(NOE )=10451.441 E(PLAN)=297.196 | ------------------------------------------------------------------------------- NBONDS: found 18236 intra-atom interactions NBONDS: found 18163 intra-atom interactions NBONDS: found 18235 intra-atom interactions NBONDS: found 18290 intra-atom interactions NBONDS: found 18332 intra-atom interactions NBONDS: found 18356 intra-atom interactions NBONDS: found 18384 intra-atom interactions NBONDS: found 18465 intra-atom interactions NBONDS: found 18592 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=39990.471 E(kin)=7050.586 temperature=3493.861 | | Etotal =32939.885 grad(E)=220.965 E(BOND)=3487.038 E(ANGL)=9619.085 | | E(DIHE)=0.000 E(IMPR)=2134.678 E(VDW )=188.309 E(CDIH)=1995.073 | | E(NOE )=15103.197 E(PLAN)=412.506 | ------------------------------------------------------------------------------- NBONDS: found 18658 intra-atom interactions NBONDS: found 18692 intra-atom interactions NBONDS: found 18740 intra-atom interactions NBONDS: found 18737 intra-atom interactions NBONDS: found 18691 intra-atom interactions NBONDS: found 18572 intra-atom interactions NBONDS: found 18520 intra-atom interactions NBONDS: found 18532 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=38675.022 E(kin)=6312.059 temperature=3127.890 | | Etotal =32362.963 grad(E)=211.064 E(BOND)=3315.933 E(ANGL)=8845.734 | | E(DIHE)=0.000 E(IMPR)=1921.261 E(VDW )=184.288 E(CDIH)=1573.245 | | E(NOE )=16154.220 E(PLAN)=368.283 | ------------------------------------------------------------------------------- NBONDS: found 18550 intra-atom interactions NBONDS: found 18519 intra-atom interactions NBONDS: found 18448 intra-atom interactions NBONDS: found 18448 intra-atom interactions NBONDS: found 18391 intra-atom interactions NBONDS: found 18344 intra-atom interactions NBONDS: found 18259 intra-atom interactions NBONDS: found 18256 intra-atom interactions NBONDS: found 18206 intra-atom interactions NBONDS: found 18207 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=37574.086 E(kin)=6281.258 temperature=3112.627 | | Etotal =31292.828 grad(E)=207.508 E(BOND)=3021.701 E(ANGL)=8368.223 | | E(DIHE)=0.000 E(IMPR)=1871.708 E(VDW )=173.912 E(CDIH)=1449.133 | | E(NOE )=15947.758 E(PLAN)=460.392 | ------------------------------------------------------------------------------- NBONDS: found 18230 intra-atom interactions NBONDS: found 18211 intra-atom interactions NBONDS: found 18178 intra-atom interactions NBONDS: found 18206 intra-atom interactions NBONDS: found 18200 intra-atom interactions NBONDS: found 18245 intra-atom interactions NBONDS: found 18275 intra-atom interactions NBONDS: found 18372 intra-atom interactions NBONDS: found 18376 intra-atom interactions NBONDS: found 18510 intra-atom interactions NBONDS: found 18538 intra-atom interactions NBONDS: found 18548 intra-atom interactions NBONDS: found 18637 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36012.079 E(kin)=6522.667 temperature=3232.255 | | Etotal =29489.412 grad(E)=190.653 E(BOND)=2625.589 E(ANGL)=8256.499 | | E(DIHE)=0.000 E(IMPR)=1767.350 E(VDW )=185.414 E(CDIH)=1676.640 | | E(NOE )=14629.524 E(PLAN)=348.396 | ------------------------------------------------------------------------------- NBONDS: found 18684 intra-atom interactions NBONDS: found 18739 intra-atom interactions NBONDS: found 18871 intra-atom interactions NBONDS: found 18941 intra-atom interactions NBONDS: found 19001 intra-atom interactions NBONDS: found 19066 intra-atom interactions NBONDS: found 19145 intra-atom interactions NBONDS: found 19215 intra-atom interactions NBONDS: found 19265 intra-atom interactions NBONDS: found 19464 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=35265.970 E(kin)=5801.940 temperature=2875.105 | | Etotal =29464.030 grad(E)=201.456 E(BOND)=2586.024 E(ANGL)=8150.684 | | E(DIHE)=0.000 E(IMPR)=1773.509 E(VDW )=200.221 E(CDIH)=1932.854 | | E(NOE )=14478.560 E(PLAN)=342.177 | ------------------------------------------------------------------------------- NBONDS: found 19573 intra-atom interactions NBONDS: found 19721 intra-atom interactions NBONDS: found 19810 intra-atom interactions NBONDS: found 19860 intra-atom interactions NBONDS: found 19893 intra-atom interactions NBONDS: found 19941 intra-atom interactions NBONDS: found 20039 intra-atom interactions NBONDS: found 20062 intra-atom interactions NBONDS: found 20132 intra-atom interactions NBONDS: found 20179 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=35545.490 E(kin)=6270.502 temperature=3107.297 | | Etotal =29274.988 grad(E)=188.698 E(BOND)=2651.067 E(ANGL)=8439.116 | | E(DIHE)=0.000 E(IMPR)=1607.999 E(VDW )=213.809 E(CDIH)=1981.886 | | E(NOE )=14061.296 E(PLAN)=319.815 | ------------------------------------------------------------------------------- NBONDS: found 20198 intra-atom interactions NBONDS: found 20188 intra-atom interactions NBONDS: found 20138 intra-atom interactions NBONDS: found 20171 intra-atom interactions NBONDS: found 20109 intra-atom interactions NBONDS: found 20083 intra-atom interactions NBONDS: found 20027 intra-atom interactions NBONDS: found 20042 intra-atom interactions NBONDS: found 20147 intra-atom interactions NBONDS: found 20188 intra-atom interactions NBONDS: found 20207 intra-atom interactions NBONDS: found 20324 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=35332.060 E(kin)=6064.553 temperature=3005.240 | | Etotal =29267.508 grad(E)=191.552 E(BOND)=2536.600 E(ANGL)=8877.725 | | E(DIHE)=0.000 E(IMPR)=1740.911 E(VDW )=218.106 E(CDIH)=1569.611 | | E(NOE )=13975.311 E(PLAN)=349.243 | ------------------------------------------------------------------------------- NBONDS: found 20472 intra-atom interactions NBONDS: found 20582 intra-atom interactions NBONDS: found 20710 intra-atom interactions NBONDS: found 20851 intra-atom interactions NBONDS: found 20909 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 17:03:07 created by user: X-PLOR>ATOM 1 P GUA 1 13.541 2.340 -8.461 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 11.861 4.493 -9.451 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.926 5.188 -8.489 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.587 2.993 -6.796 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 12.334 6.965 -6.546 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.842 4.277 -7.523 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.590 3.814 -6.866 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.825 1.736 -6.081 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.352 5.432 -6.475 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 12.310 3.396 -5.287 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.937 4.105 -6.182 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.713 3.600 -5.832 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 12.003 3.428 -4.579 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.713 4.875 -3.567 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 10.643 5.554 -3.016 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.770 4.669 -2.391 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 10.403 4.288 -3.104 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.959 2.856 -2.176 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.405 2.683 -2.572 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.252 -0.093 -3.481 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.464 2.667 -1.837 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 9.769 4.521 -1.419 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.567 2.353 -1.221 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 12.101 3.878 -1.012 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.107 4.059 -0.821 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.316 4.703 -1.692 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.591 4.576 -3.076 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 13.752 1.426 -3.262 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.325 4.816 -4.740 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.567 4.118 -4.420 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.839 2.918 -4.356 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.606 2.838 -5.477 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.660 2.451 -5.799 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.773 3.412 -6.424 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.670 4.156 -5.293 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 11.171 1.088 -6.998 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.102 2.447 -7.098 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.634 3.723 -7.176 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 10.023 2.662 -8.287 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 11.344 0.783 -5.857 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.450 2.092 -6.516 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.322 0.296 -5.616 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 7.728 0.874 -6.690 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.904 1.212 -6.517 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 8.450 0.305 -6.312 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.169 0.560 -5.355 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 8.184 -0.045 -5.563 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.036 2.637 -3.732 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.447 1.130 -4.124 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.551 0.074 -3.619 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.743 1.227 -1.925 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 10.003 0.978 -1.559 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.505 0.247 -1.569 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.131 -0.488 -2.105 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 9.197 0.138 -0.865 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.032 -0.304 -0.703 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.364 1.460 -0.659 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.389 3.333 -1.181 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.254 2.909 -1.084 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.810 2.185 -2.877 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.709 2.327 -3.828 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.828 1.394 -4.876 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.559 1.692 -5.450 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 9.537 -0.556 -4.331 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.887 0.958 -4.287 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.888 1.714 -5.601 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.307 0.566 -6.094 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 9.656 0.240 -5.782 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.872 2.016 -4.672 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.525 1.214 -6.178 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.448 -1.759 -6.979 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.599 -2.298 -6.964 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 7.863 0.635 -7.700 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.909 -1.954 -5.496 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 9.444 -3.525 -4.526 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.396 -1.458 -5.428 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 9.110 -1.950 -5.678 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.864 -2.709 -5.016 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 8.331 -3.685 -4.084 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.797 -2.403 -4.196 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.477 -2.207 -3.704 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.888 -2.136 -3.810 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.112 0.342 -3.459 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.424 0.316 -4.383 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.215 -0.895 -3.611 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.761 -0.955 -3.088 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.782 -0.581 -3.007 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.952 1.512 -1.534 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.280 2.495 -2.494 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.635 2.026 -1.735 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.358 2.301 -1.982 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.121 1.889 -0.826 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 8.755 -0.754 -3.569 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.531 1.759 -3.031 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.388 -3.217 -3.320 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.092 -2.732 -3.356 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.602 -3.513 -4.148 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.913 -2.155 -4.740 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.110 -3.444 -4.951 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.139 -1.860 -5.072 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.830 -3.024 -4.577 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.662 -4.816 -5.701 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.019 -3.538 -7.338 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.275 -4.696 -6.607 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.291 -4.779 -4.496 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.518 -5.256 -3.909 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 4.738 -3.051 -5.051 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.100 -4.533 -4.962 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.135 -5.081 -3.794 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 6.423 -4.666 -3.355 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 6.002 -4.024 -1.711 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 6.043 -4.345 -0.612 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.453 -3.258 -1.721 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.408 -2.727 -2.427 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.856 -1.114 -2.265 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.969 -2.381 -1.378 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.293 -1.023 -2.014 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.604 -1.840 0.901 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.721 -1.017 0.131 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.262 2.123 0.042 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.907 1.254 -0.826 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.861 1.085 -1.023 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.253 0.853 -0.259 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 3.993 1.146 -2.785 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.338 -0.396 -2.756 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.733 -3.017 -1.977 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 4.751 -2.553 -3.509 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.567 -3.856 -2.490 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.894 -4.220 -1.289 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.364 -5.451 -1.526 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.326 -4.403 -3.096 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.031 -4.942 -2.945 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.780 -4.562 -2.399 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.660 -4.965 -3.838 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 3.172 -6.690 -3.355 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.682 -6.978 -3.682 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 5.233 -8.155 -2.286 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.247 -3.673 -3.921 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.901 -6.418 -0.729 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.002 -5.322 -2.721 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.501 -4.782 -3.326 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 3.192 -6.404 -0.186 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.652 -5.695 -2.039 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.484 -5.306 -0.923 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.797 -5.885 -0.222 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.692 -4.263 -0.654 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.136 -2.679 -1.789 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 1.790 -2.030 -2.362 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.326 -2.652 2.030 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.274 -2.840 1.679 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.801 -2.906 2.389 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 0.798 -2.569 1.772 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.595 -1.564 1.884 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.911 -0.854 0.627 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.710 -0.410 1.031 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 2.043 -0.808 -1.881 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.865 0.664 0.256 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.683 -1.245 -1.425 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 3.352 -4.690 0.815 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 3.374 -3.875 -1.365 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.430 -3.167 -2.561 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.112 -5.485 1.194 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.717 -3.773 -1.455 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.137 -5.266 0.320 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.511 -4.523 -0.697 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.235 -5.586 -0.914 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.877 -4.361 -1.973 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.963 -5.186 -2.696 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.424 -6.843 -1.917 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.989 -8.094 0.142 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.823 -7.889 -0.986 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.819 -6.403 -0.593 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.674 -6.599 -0.093 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.468 -5.433 -0.976 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.366 -6.328 0.814 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.319 -6.692 0.908 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 0.024 -5.853 1.695 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.572 -4.333 0.589 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.795 -5.110 2.643 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.054 -3.914 1.817 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.215 -4.799 1.048 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.414 -2.496 0.906 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.751 -2.651 2.491 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -1.067 -0.829 1.386 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.900 -1.661 3.757 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.015 -1.496 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0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.694 -2.769 1.198 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -13.197 -3.248 -2.126 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.096 -3.248 -3.003 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.353 -3.567 0.184 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.887 -2.853 0.959 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -14.146 -2.728 0.700 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -16.201 -3.140 0.137 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.213 -4.255 -3.880 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.325 -2.487 -4.052 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.849 -3.446 3.231 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -15.283 -6.041 -3.133 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.152 -5.457 0.077 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.701 -3.001 1.889 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.048 -4.635 -5.236 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -14.282 -2.991 -6.084 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -12.775 -2.229 -2.626 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -11.975 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1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -12.769 2.630 -5.186 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -13.009 1.123 -4.786 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.986 1.036 -3.295 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.863 0.361 -2.569 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.515 1.937 -2.975 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -12.206 2.464 -5.351 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.696 3.938 -1.990 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.001 3.299 -4.432 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.569 3.938 -1.037 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.471 4.212 -4.885 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.541 4.618 -3.632 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.619 4.913 -5.240 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.237 5.884 -3.403 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -9.763 4.496 -4.649 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.797 4.846 -2.226 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.523 4.459 0.406 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 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ADE 13 -6.645 7.540 -0.893 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -7.054 6.412 1.214 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.998 7.206 0.840 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -9.707 6.844 1.695 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.497 8.659 -0.592 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.776 8.955 -0.185 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.373 9.375 -0.209 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.047 7.412 -0.666 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.151 6.235 -2.531 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.420 6.116 0.033 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -7.848 4.921 -3.293 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -7.414 6.479 -1.242 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.527 5.507 -2.376 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -5.555 6.564 -2.975 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.608 7.753 -0.086 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.736 5.979 -1.796 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.282 5.489 -1.653 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.672 6.684 -2.511 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -7.069 7.878 0.728 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.383 7.868 2.220 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.410 9.014 0.098 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.127 6.374 -0.555 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.744 7.354 -2.095 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.465 8.535 1.031 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.812 8.234 -0.329 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.860 7.697 2.361 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.478 7.122 0.359 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.836 7.082 -0.351 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.920 6.904 1.080 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.031 6.061 0.763 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.373 7.652 1.792 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.351 6.274 2.768 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.825 6.645 1.815 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -3.004 6.659 2.239 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.349 5.959 0.296 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.468 6.344 4.530 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.471 5.663 4.327 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -6.691 6.766 5.120 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.000 6.785 4.403 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -6.190 7.839 3.481 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.285 6.883 3.492 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.515 6.833 -1.329 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.788 6.773 -0.855 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.847 5.029 -0.930 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.624 7.390 0.282 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.153 6.909 2.690 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.125 7.365 0.953 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -5.502 8.079 1.843 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.841 6.923 2.253 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -2.330 6.466 0.372 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.784 7.078 1.783 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.088 8.084 2.992 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -4.391 6.594 5.439 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.685 8.096 2.770 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.945 6.912 2.945 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.461 7.043 2.283 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.608 6.351 4.106 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.268 6.559 1.492 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.159 6.182 3.246 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.160 5.955 4.266 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.300 5.254 3.578 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.799 4.540 3.194 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.771 4.037 3.558 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.819 4.872 2.006 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.894 4.642 1.034 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.965 4.778 2.083 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.874 3.358 2.415 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.731 2.857 2.743 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.689 2.718 3.050 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.119 4.492 -1.031 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.335 2.365 -1.419 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.279 2.323 0.137 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.287 2.228 0.584 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.805 3.427 0.894 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.056 3.539 0.492 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.080 4.467 2.692 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -2.057 3.360 2.850 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.284 4.475 3.193 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.912 3.541 4.052 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.075 5.180 2.938 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -2.391 3.495 2.047 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -0.809 5.846 2.484 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -0.906 6.009 5.422 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.198 5.779 7.399 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.722 6.579 6.406 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.183 4.457 4.517 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.408 3.553 6.312 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.997 4.117 5.772 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.271 4.607 4.696 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.974 3.586 5.238 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.392 2.686 5.607 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.182 2.650 4.462 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -1.020 1.401 4.947 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.377 0.640 5.057 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.324 1.671 4.270 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.115 3.956 1.754 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.658 3.347 1.508 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.079 1.396 4.399 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.624 0.033 2.382 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.733 1.523 1.789 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.274 3.210 -0.456 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.315 2.553 -0.408 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.468 2.598 0.341 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.501 1.738 0.267 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.114 4.318 0.921 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.113 2.885 1.159 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.407 1.623 5.374 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.823 1.257 3.445 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 -0.742 1.342 6.003 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.373 1.163 4.933 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.095 2.713 6.231 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.782 3.872 4.035 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.934 3.679 4.795 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.995 3.965 6.992 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.145 3.413 8.099 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 -0.017 2.833 7.431 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.012 1.753 6.452 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.677 1.675 6.808 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.043 0.372 6.276 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.151 3.078 5.969 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.860 0.389 6.339 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.002 0.729 6.680 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.707 -0.256 5.662 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.114 -0.570 4.961 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.113 -1.191 4.390 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 2.050 -0.237 4.466 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.214 2.000 2.976 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.500 1.247 3.188 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.289 0.945 3.806 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 0.992 -0.382 3.200 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.411 1.457 1.630 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.344 2.525 0.834 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.839 1.901 0.679 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.943 2.026 1.350 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.132 1.067 0.216 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 0.683 2.289 1.762 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.406 2.163 2.354 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.997 -0.896 5.298 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.996 -0.147 4.331 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.610 -1.753 6.118 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 1.895 -0.966 5.045 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.303 -1.052 6.423 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.112 0.976 4.020 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 1.642 -0.644 6.428 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.007 -0.092 7.551 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 2.671 -0.004 7.787 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 2.632 0.525 8.208 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.007 -1.092 6.905 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.331 -1.559 6.309 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 2.911 -0.727 5.655 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.711 -0.032 6.513 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.722 -2.147 6.397 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.707 -2.027 5.230 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 3.901 -1.802 5.233 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.344 -1.431 4.114 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.221 -3.030 3.752 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 3.834 -1.465 3.965 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.793 -0.210 3.657 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.440 -1.211 4.055 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.558 -0.573 3.806 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.294 0.719 4.266 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.453 0.445 2.388 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.349 -0.448 0.074 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.781 1.492 3.145 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.677 2.403 0.956 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.812 1.566 3.273 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.308 1.336 3.052 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.932 -1.193 5.024 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.141 0.114 3.738 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.826 0.099 5.467 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.180 -3.658 5.083 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.211 -2.178 5.448 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.143 -0.156 5.008 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.490 -1.472 5.613 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.070 -2.875 6.954 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.470 -0.941 6.812 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 5.889 -2.614 8.060 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.899 -0.162 6.450 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.606 -2.836 4.578 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.181 -1.001 5.866 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.775 -2.437 5.257 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.762 -2.836 5.018 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 6.727 -2.876 3.448 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 8.164 -2.534 2.939 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.948 -2.284 3.719 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.078 -2.502 2.804 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.568 0.146 3.432 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.097 -0.548 3.255 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.432 -2.107 1.727 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.120 -0.594 1.100 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.128 0.851 -0.845 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.460 -2.025 0.360 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.204 0.043 -1.005 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.131 1.459 0.189 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.883 1.243 -0.929 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.534 1.469 2.117 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.626 2.894 0.442 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.761 0.825 2.210 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.026 1.119 2.103 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.553 1.062 3.867 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.393 -0.388 2.291 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.479 -0.600 4.208 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.104 -1.826 2.644 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.136 -1.318 3.821 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.901 -3.671 2.157 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.381 -1.347 4.837 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 6.983 -1.143 3.001 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.353 -2.570 4.511 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 8.700 -1.879 6.149 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.228 -1.134 6.442 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.285 0.542 6.534 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.324 -3.419 3.254 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.588 0.678 4.524 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.871 -2.040 3.165 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 9.554 -2.834 3.991 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.085 -2.563 2.253 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.387 -3.006 1.922 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 9.895 -0.467 2.898 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.643 -3.496 0.774 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.853 -1.912 0.500 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.836 0.398 1.991 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.434 0.351 2.430 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.702 -0.464 2.561 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 9.177 1.624 0.237 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.399 -0.620 -0.541 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 8.784 1.427 -0.142 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 8.204 2.773 1.346 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.492 2.807 0.745 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.016 2.839 0.914 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.314 2.220 -0.436 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 8.837 -1.523 2.870 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.061 1.562 2.070 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.986 -0.853 2.075 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.677 -1.657 0.363 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.985 -1.834 2.031 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.804 -3.545 0.085 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 12.068 -1.348 3.641 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.248 -1.741 2.596 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.431 -1.693 3.050 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.160 -2.290 3.435 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.659 -1.653 5.034 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.399 -1.178 3.842 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.458 -1.825 3.349 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.329 -2.582 1.053 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 11.950 -2.543 1.360 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.638 -1.812 1.229 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.081 -1.713 0.201 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.404 -3.203 1.056 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.716 0.724 -0.309 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 11.834 1.851 0.181 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 10.914 -1.079 -1.461 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.893 0.171 0.986 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.825 2.065 1.942 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.628 -1.539 0.914 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.688 1.990 0.862 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.844 2.804 -0.269 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.071 1.555 0.017 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 12.170 2.485 1.584 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 11.044 1.827 0.733 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.790 0.812 1.163 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 8.297 3.741 -1.006 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.991 1.627 1.890 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.349 -0.601 0.585 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.490 1.226 1.139 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.207 1.617 -0.663 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.756 0.574 -0.135 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.795 1.085 0.243 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.693 0.356 0.309 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.021 -3.394 -0.154 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.846 -1.128 0.123 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.153 2.831 2.020 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 =29287.618 grad(E)=199.258 E(BOND)=2778.260 E(ANGL)=8653.113 | | E(DIHE)=0.000 E(IMPR)=1591.805 E(VDW )=227.100 E(CDIH)=1537.558 | | E(NOE )=14185.212 E(PLAN)=314.568 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 29287.6 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 10391 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =11615.406 grad(E)=206.293 E(BOND)=2158.562 E(ANGL)=4086.448 | | E(DIHE)=0.000 E(IMPR)=1174.890 E(VDW )=56.085 E(CDIH)=395.665 | | E(NOE )=3583.744 E(PLAN)=160.011 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 11615.4 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as false X-PLOR> evaluate ($hand=-1) X-PLOR> coordinates swap end X-PLOR>else X-PLOR> evaluate ($hand=1) EVALUATE: symbol $HAND set to 1.00000 (real) X-PLOR> vector do (vx=store4) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vy=store5) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vz=store6) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 10391 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=33175.125 E(kin)=6122.568 temperature=3033.990 | | Etotal =27052.557 grad(E)=370.807 E(BOND)=2158.562 E(ANGL)=4086.448 | | E(DIHE)=0.000 E(IMPR)=1174.890 E(VDW )=62.283 E(CDIH)=15826.620 | | E(NOE )=3583.744 E(PLAN)=160.011 | ------------------------------------------------------------------------------- NBONDS: found 10398 intra-atom interactions NBONDS: found 10375 intra-atom interactions NBONDS: found 10410 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10428 intra-atom interactions NBONDS: found 10458 intra-atom interactions NBONDS: found 10420 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10335 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10291 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10262 intra-atom interactions NBONDS: found 10272 intra-atom interactions NBONDS: found 10265 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10248 intra-atom interactions NBONDS: found 10274 intra-atom interactions NBONDS: found 10247 intra-atom interactions NBONDS: found 10223 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=19630.353 E(kin)=6284.453 temperature=3114.211 | | Etotal =13345.899 grad(E)=205.097 E(BOND)=2157.418 E(ANGL)=4577.020 | | E(DIHE)=0.000 E(IMPR)=991.529 E(VDW )=57.213 E(CDIH)=1055.476 | | E(NOE )=4329.901 E(PLAN)=177.342 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.05566 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 10225 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19636.644 E(kin)=6284.453 temperature=3114.211 | | Etotal =13352.191 grad(E)=205.096 E(BOND)=2157.418 E(ANGL)=4577.020 | | E(DIHE)=0.000 E(IMPR)=991.529 E(VDW )=63.504 E(CDIH)=1055.476 | | E(NOE )=4329.901 E(PLAN)=177.342 | ------------------------------------------------------------------------------- NBONDS: found 10214 intra-atom interactions NBONDS: found 10213 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10119 intra-atom interactions NBONDS: found 10064 intra-atom interactions NBONDS: found 10019 intra-atom interactions NBONDS: found 9998 intra-atom interactions NBONDS: found 10052 intra-atom interactions NBONDS: found 10038 intra-atom interactions NBONDS: found 10013 intra-atom interactions NBONDS: found 9963 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9932 intra-atom interactions NBONDS: found 9903 intra-atom interactions NBONDS: found 9890 intra-atom interactions NBONDS: found 9902 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=18115.367 E(kin)=5881.128 temperature=2914.346 | | Etotal =12234.239 grad(E)=192.953 E(BOND)=1910.812 E(ANGL)=3913.128 | | E(DIHE)=0.000 E(IMPR)=1034.503 E(VDW )=57.575 E(CDIH)=846.142 | | E(NOE )=4311.280 E(PLAN)=160.799 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00495 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9916 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18121.656 E(kin)=5881.128 temperature=2914.346 | | Etotal =12240.528 grad(E)=192.953 E(BOND)=1910.812 E(ANGL)=3913.128 | | E(DIHE)=0.000 E(IMPR)=1034.503 E(VDW )=63.864 E(CDIH)=846.142 | | E(NOE )=4311.280 E(PLAN)=160.799 | ------------------------------------------------------------------------------- NBONDS: found 9942 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 9910 intra-atom interactions NBONDS: found 9945 intra-atom interactions NBONDS: found 9972 intra-atom interactions NBONDS: found 9964 intra-atom interactions NBONDS: found 9979 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 10027 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10030 intra-atom interactions NBONDS: found 10009 intra-atom interactions NBONDS: found 10012 intra-atom interactions NBONDS: found 10040 intra-atom interactions NBONDS: found 10047 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 10055 intra-atom interactions NBONDS: found 10020 intra-atom interactions NBONDS: found 9984 intra-atom interactions NBONDS: found 9986 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=19485.570 E(kin)=6614.742 temperature=3277.883 | | Etotal =12870.828 grad(E)=295.373 E(BOND)=2686.365 E(ANGL)=4183.548 | | E(DIHE)=0.000 E(IMPR)=1526.529 E(VDW )=69.161 E(CDIH)=682.945 | | E(NOE )=3541.871 E(PLAN)=180.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.15013 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9965 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19493.215 E(kin)=6614.742 temperature=3277.883 | | Etotal =12878.473 grad(E)=295.373 E(BOND)=2686.365 E(ANGL)=4183.548 | | E(DIHE)=0.000 E(IMPR)=1526.529 E(VDW )=76.806 E(CDIH)=682.945 | | E(NOE )=3541.871 E(PLAN)=180.409 | ------------------------------------------------------------------------------- NBONDS: found 9944 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9892 intra-atom interactions NBONDS: found 9847 intra-atom interactions NBONDS: found 9819 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9686 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9640 intra-atom interactions NBONDS: found 9605 intra-atom interactions NBONDS: found 9618 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9481 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9435 intra-atom interactions NBONDS: found 9385 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14937.029 E(kin)=6412.285 temperature=3177.557 | | Etotal =8524.744 grad(E)=176.481 E(BOND)=1570.367 E(ANGL)=2363.284 | | E(DIHE)=0.000 E(IMPR)=987.081 E(VDW )=57.574 E(CDIH)=80.849 | | E(NOE )=3297.813 E(PLAN)=167.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.13484 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9385 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14943.224 E(kin)=6412.285 temperature=3177.557 | | Etotal =8530.938 grad(E)=176.482 E(BOND)=1570.367 E(ANGL)=2363.284 | | E(DIHE)=0.000 E(IMPR)=987.081 E(VDW )=63.768 E(CDIH)=80.849 | | E(NOE )=3297.813 E(PLAN)=167.776 | ------------------------------------------------------------------------------- NBONDS: found 9347 intra-atom interactions NBONDS: found 9269 intra-atom interactions NBONDS: found 9194 intra-atom interactions NBONDS: found 9172 intra-atom interactions NBONDS: found 9100 intra-atom interactions NBONDS: found 9049 intra-atom interactions NBONDS: found 9017 intra-atom interactions NBONDS: found 8981 intra-atom interactions NBONDS: found 8948 intra-atom interactions NBONDS: found 8889 intra-atom interactions NBONDS: found 8877 intra-atom interactions NBONDS: found 8854 intra-atom interactions NBONDS: found 8844 intra-atom interactions NBONDS: found 8839 intra-atom interactions NBONDS: found 8833 intra-atom interactions NBONDS: found 8828 intra-atom interactions NBONDS: found 8821 intra-atom interactions NBONDS: found 8849 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13261.989 E(kin)=5659.104 temperature=2804.324 | | Etotal =7602.885 grad(E)=201.800 E(BOND)=1587.951 E(ANGL)=2256.600 | | E(DIHE)=0.000 E(IMPR)=789.057 E(VDW )=46.901 E(CDIH)=54.741 | | E(NOE )=2805.071 E(PLAN)=62.565 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.01975 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8851 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13266.912 E(kin)=5659.104 temperature=2804.324 | | Etotal =7607.807 grad(E)=201.800 E(BOND)=1587.951 E(ANGL)=2256.600 | | E(DIHE)=0.000 E(IMPR)=789.057 E(VDW )=51.823 E(CDIH)=54.741 | | E(NOE )=2805.071 E(PLAN)=62.565 | ------------------------------------------------------------------------------- NBONDS: found 8863 intra-atom interactions NBONDS: found 8873 intra-atom interactions NBONDS: found 8875 intra-atom interactions NBONDS: found 8879 intra-atom interactions NBONDS: found 8932 intra-atom interactions NBONDS: found 8928 intra-atom interactions NBONDS: found 8943 intra-atom interactions NBONDS: found 8945 intra-atom interactions NBONDS: found 8943 intra-atom interactions NBONDS: found 8988 intra-atom interactions NBONDS: found 9008 intra-atom interactions NBONDS: found 9071 intra-atom interactions NBONDS: found 9121 intra-atom interactions NBONDS: found 9184 intra-atom interactions NBONDS: found 9231 intra-atom interactions NBONDS: found 9243 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11503.280 E(kin)=5528.196 temperature=2739.453 | | Etotal =5975.084 grad(E)=168.163 E(BOND)=1441.145 E(ANGL)=2154.371 | | E(DIHE)=0.000 E(IMPR)=656.638 E(VDW )=76.719 E(CDIH)=47.713 | | E(NOE )=1553.364 E(PLAN)=45.136 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.01461 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9243 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11511.680 E(kin)=5528.196 temperature=2739.453 | | Etotal =5983.484 grad(E)=168.164 E(BOND)=1441.145 E(ANGL)=2154.371 | | E(DIHE)=0.000 E(IMPR)=656.638 E(VDW )=85.118 E(CDIH)=47.713 | | E(NOE )=1553.364 E(PLAN)=45.136 | ------------------------------------------------------------------------------- NBONDS: found 9249 intra-atom interactions NBONDS: found 9218 intra-atom interactions NBONDS: found 9239 intra-atom interactions NBONDS: found 9283 intra-atom interactions NBONDS: found 9259 intra-atom interactions NBONDS: found 9235 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9133 intra-atom interactions NBONDS: found 9092 intra-atom interactions NBONDS: found 9093 intra-atom interactions NBONDS: found 9025 intra-atom interactions NBONDS: found 8968 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10567.645 E(kin)=5700.600 temperature=2824.887 | | Etotal =4867.045 grad(E)=147.702 E(BOND)=1049.552 E(ANGL)=1772.377 | | E(DIHE)=0.000 E(IMPR)=650.131 E(VDW )=64.610 E(CDIH)=61.456 | | E(NOE )=1217.977 E(PLAN)=50.942 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.06599 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8958 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10574.572 E(kin)=5700.600 temperature=2824.887 | | Etotal =4873.972 grad(E)=147.704 E(BOND)=1049.552 E(ANGL)=1772.377 | | E(DIHE)=0.000 E(IMPR)=650.131 E(VDW )=71.536 E(CDIH)=61.456 | | E(NOE )=1217.977 E(PLAN)=50.942 | ------------------------------------------------------------------------------- NBONDS: found 8911 intra-atom interactions NBONDS: found 8888 intra-atom interactions NBONDS: found 8854 intra-atom interactions NBONDS: found 8848 intra-atom interactions NBONDS: found 8814 intra-atom interactions NBONDS: found 8757 intra-atom interactions NBONDS: found 8726 intra-atom interactions NBONDS: found 8699 intra-atom interactions NBONDS: found 8685 intra-atom interactions NBONDS: found 8630 intra-atom interactions NBONDS: found 8612 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10010.573 E(kin)=5352.698 temperature=2652.486 | | Etotal =4657.875 grad(E)=153.691 E(BOND)=1102.890 E(ANGL)=1476.212 | | E(DIHE)=0.000 E(IMPR)=695.063 E(VDW )=71.008 E(CDIH)=26.045 | | E(NOE )=1221.822 E(PLAN)=64.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.02019 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8577 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10018.226 E(kin)=5352.698 temperature=2652.486 | | Etotal =4665.528 grad(E)=153.691 E(BOND)=1102.890 E(ANGL)=1476.212 | | E(DIHE)=0.000 E(IMPR)=695.063 E(VDW )=78.660 E(CDIH)=26.045 | | E(NOE )=1221.822 E(PLAN)=64.837 | ------------------------------------------------------------------------------- NBONDS: found 8555 intra-atom interactions NBONDS: found 8556 intra-atom interactions NBONDS: found 8520 intra-atom interactions NBONDS: found 8527 intra-atom interactions NBONDS: found 8524 intra-atom interactions NBONDS: found 8525 intra-atom interactions NBONDS: found 8513 intra-atom interactions NBONDS: found 8521 intra-atom interactions NBONDS: found 8497 intra-atom interactions NBONDS: found 8477 intra-atom interactions NBONDS: found 8481 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9764.321 E(kin)=4954.394 temperature=2455.110 | | Etotal =4809.927 grad(E)=150.977 E(BOND)=1099.758 E(ANGL)=1926.165 | | E(DIHE)=0.000 E(IMPR)=529.968 E(VDW )=69.136 E(CDIH)=46.685 | | E(NOE )=1071.387 E(PLAN)=66.828 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.962788 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8508 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9771.714 E(kin)=4954.394 temperature=2455.110 | | Etotal =4817.320 grad(E)=150.978 E(BOND)=1099.758 E(ANGL)=1926.165 | | E(DIHE)=0.000 E(IMPR)=529.968 E(VDW )=76.529 E(CDIH)=46.685 | | E(NOE )=1071.387 E(PLAN)=66.828 | ------------------------------------------------------------------------------- NBONDS: found 8443 intra-atom interactions NBONDS: found 8415 intra-atom interactions NBONDS: found 8427 intra-atom interactions NBONDS: found 8460 intra-atom interactions NBONDS: found 8355 intra-atom interactions NBONDS: found 8302 intra-atom interactions NBONDS: found 8294 intra-atom interactions NBONDS: found 8287 intra-atom interactions NBONDS: found 8263 intra-atom interactions NBONDS: found 8265 intra-atom interactions NBONDS: found 8267 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9802.665 E(kin)=4965.080 temperature=2460.406 | | Etotal =4837.585 grad(E)=147.680 E(BOND)=1093.283 E(ANGL)=1838.950 | | E(DIHE)=0.000 E(IMPR)=529.843 E(VDW )=54.491 E(CDIH)=54.870 | | E(NOE )=1222.326 E(PLAN)=43.822 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.984162 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8254 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9808.244 E(kin)=4965.080 temperature=2460.406 | | Etotal =4843.164 grad(E)=147.681 E(BOND)=1093.283 E(ANGL)=1838.950 | | E(DIHE)=0.000 E(IMPR)=529.843 E(VDW )=60.071 E(CDIH)=54.870 | | E(NOE )=1222.326 E(PLAN)=43.822 | ------------------------------------------------------------------------------- NBONDS: found 8304 intra-atom interactions NBONDS: found 8367 intra-atom interactions NBONDS: found 8381 intra-atom interactions NBONDS: found 8388 intra-atom interactions NBONDS: found 8468 intra-atom interactions NBONDS: found 8530 intra-atom interactions NBONDS: found 8582 intra-atom interactions NBONDS: found 8614 intra-atom interactions NBONDS: found 8652 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9331.002 E(kin)=4944.658 temperature=2450.285 | | Etotal =4386.345 grad(E)=150.039 E(BOND)=1071.594 E(ANGL)=1767.069 | | E(DIHE)=0.000 E(IMPR)=514.213 E(VDW )=82.516 E(CDIH)=31.622 | | E(NOE )=904.339 E(PLAN)=14.992 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00012 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8696 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9339.801 E(kin)=4944.658 temperature=2450.285 | | Etotal =4395.143 grad(E)=150.040 E(BOND)=1071.594 E(ANGL)=1767.069 | | E(DIHE)=0.000 E(IMPR)=514.213 E(VDW )=91.315 E(CDIH)=31.622 | | E(NOE )=904.339 E(PLAN)=14.992 | ------------------------------------------------------------------------------- NBONDS: found 8748 intra-atom interactions NBONDS: found 8777 intra-atom interactions NBONDS: found 8840 intra-atom interactions NBONDS: found 8839 intra-atom interactions NBONDS: found 8860 intra-atom interactions NBONDS: found 8913 intra-atom interactions NBONDS: found 8938 intra-atom interactions NBONDS: found 8982 intra-atom interactions NBONDS: found 9023 intra-atom interactions NBONDS: found 9084 intra-atom interactions NBONDS: found 9159 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9087.623 E(kin)=4889.884 temperature=2423.143 | | Etotal =4197.739 grad(E)=150.656 E(BOND)=1029.266 E(ANGL)=1631.594 | | E(DIHE)=0.000 E(IMPR)=631.610 E(VDW )=146.742 E(CDIH)=17.340 | | E(NOE )=710.302 E(PLAN)=30.886 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00964 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9205 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9103.752 E(kin)=4889.884 temperature=2423.143 | | Etotal =4213.868 grad(E)=150.657 E(BOND)=1029.266 E(ANGL)=1631.594 | | E(DIHE)=0.000 E(IMPR)=631.610 E(VDW )=162.871 E(CDIH)=17.340 | | E(NOE )=710.302 E(PLAN)=30.886 | ------------------------------------------------------------------------------- NBONDS: found 9241 intra-atom interactions NBONDS: found 9245 intra-atom interactions NBONDS: found 9256 intra-atom interactions NBONDS: found 9264 intra-atom interactions NBONDS: found 9289 intra-atom interactions NBONDS: found 9359 intra-atom interactions NBONDS: found 9419 intra-atom interactions NBONDS: found 9391 intra-atom interactions NBONDS: found 9357 intra-atom interactions NBONDS: found 9293 intra-atom interactions NBONDS: found 9282 intra-atom interactions NBONDS: found 9314 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8773.628 E(kin)=4759.727 temperature=2358.645 | | Etotal =4013.901 grad(E)=150.893 E(BOND)=1008.560 E(ANGL)=1637.406 | | E(DIHE)=0.000 E(IMPR)=577.048 E(VDW )=151.676 E(CDIH)=52.859 | | E(NOE )=559.552 E(PLAN)=26.799 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00368 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9314 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8790.244 E(kin)=4759.727 temperature=2358.645 | | Etotal =4030.517 grad(E)=150.895 E(BOND)=1008.560 E(ANGL)=1637.406 | | E(DIHE)=0.000 E(IMPR)=577.048 E(VDW )=168.292 E(CDIH)=52.859 | | E(NOE )=559.552 E(PLAN)=26.799 | ------------------------------------------------------------------------------- NBONDS: found 9320 intra-atom interactions NBONDS: found 9316 intra-atom interactions NBONDS: found 9294 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9270 intra-atom interactions NBONDS: found 9253 intra-atom interactions NBONDS: found 9221 intra-atom interactions NBONDS: found 9223 intra-atom interactions NBONDS: found 9218 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9057.374 E(kin)=4646.258 temperature=2302.416 | | Etotal =4411.116 grad(E)=162.022 E(BOND)=1058.520 E(ANGL)=1671.796 | | E(DIHE)=0.000 E(IMPR)=559.333 E(VDW )=163.374 E(CDIH)=43.281 | | E(NOE )=873.370 E(PLAN)=41.443 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00105 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9199 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9075.347 E(kin)=4646.258 temperature=2302.416 | | Etotal =4429.089 grad(E)=162.025 E(BOND)=1058.520 E(ANGL)=1671.796 | | E(DIHE)=0.000 E(IMPR)=559.333 E(VDW )=181.347 E(CDIH)=43.281 | | E(NOE )=873.370 E(PLAN)=41.443 | ------------------------------------------------------------------------------- NBONDS: found 9171 intra-atom interactions NBONDS: found 9149 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9121 intra-atom interactions NBONDS: found 9020 intra-atom interactions NBONDS: found 8991 intra-atom interactions NBONDS: found 9043 intra-atom interactions NBONDS: found 9058 intra-atom interactions NBONDS: found 9032 intra-atom interactions NBONDS: found 9052 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9148.023 E(kin)=4565.761 temperature=2262.526 | | Etotal =4582.262 grad(E)=146.289 E(BOND)=1192.516 E(ANGL)=1920.889 | | E(DIHE)=0.000 E(IMPR)=476.072 E(VDW )=153.210 E(CDIH)=30.140 | | E(NOE )=757.409 E(PLAN)=52.027 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00557 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 9058 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9164.638 E(kin)=4565.761 temperature=2262.526 | | Etotal =4598.877 grad(E)=146.288 E(BOND)=1192.516 E(ANGL)=1920.889 | | E(DIHE)=0.000 E(IMPR)=476.072 E(VDW )=169.825 E(CDIH)=30.140 | | E(NOE )=757.409 E(PLAN)=52.027 | ------------------------------------------------------------------------------- NBONDS: found 9062 intra-atom interactions NBONDS: found 9019 intra-atom interactions NBONDS: found 8988 intra-atom interactions NBONDS: found 8990 intra-atom interactions NBONDS: found 8999 intra-atom interactions NBONDS: found 8933 intra-atom interactions NBONDS: found 8915 intra-atom interactions NBONDS: found 8882 intra-atom interactions NBONDS: found 8883 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9029.735 E(kin)=4478.354 temperature=2219.213 | | Etotal =4551.381 grad(E)=148.662 E(BOND)=1122.624 E(ANGL)=1783.009 | | E(DIHE)=0.000 E(IMPR)=495.996 E(VDW )=185.949 E(CDIH)=61.731 | | E(NOE )=844.524 E(PLAN)=57.548 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00873 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8886 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9050.188 E(kin)=4478.354 temperature=2219.213 | | Etotal =4571.834 grad(E)=148.663 E(BOND)=1122.624 E(ANGL)=1783.009 | | E(DIHE)=0.000 E(IMPR)=495.996 E(VDW )=206.402 E(CDIH)=61.731 | | E(NOE )=844.524 E(PLAN)=57.548 | ------------------------------------------------------------------------------- NBONDS: found 8802 intra-atom interactions NBONDS: found 8779 intra-atom interactions NBONDS: found 8813 intra-atom interactions NBONDS: found 8804 intra-atom interactions NBONDS: found 8795 intra-atom interactions NBONDS: found 8767 intra-atom interactions NBONDS: found 8762 intra-atom interactions NBONDS: found 8726 intra-atom interactions NBONDS: found 8700 intra-atom interactions NBONDS: found 8671 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8598.392 E(kin)=4427.398 temperature=2193.962 | | Etotal =4170.993 grad(E)=148.906 E(BOND)=1097.746 E(ANGL)=1822.281 | | E(DIHE)=0.000 E(IMPR)=433.023 E(VDW )=152.290 E(CDIH)=56.281 | | E(NOE )=555.402 E(PLAN)=53.970 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.02045 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8639 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8614.695 E(kin)=4427.398 temperature=2193.962 | | Etotal =4187.297 grad(E)=148.906 E(BOND)=1097.746 E(ANGL)=1822.281 | | E(DIHE)=0.000 E(IMPR)=433.023 E(VDW )=168.594 E(CDIH)=56.281 | | E(NOE )=555.402 E(PLAN)=53.970 | ------------------------------------------------------------------------------- NBONDS: found 8644 intra-atom interactions NBONDS: found 8655 intra-atom interactions NBONDS: found 8678 intra-atom interactions NBONDS: found 8600 intra-atom interactions NBONDS: found 8531 intra-atom interactions NBONDS: found 8426 intra-atom interactions NBONDS: found 8358 intra-atom interactions NBONDS: found 8340 intra-atom interactions NBONDS: found 8337 intra-atom interactions NBONDS: found 8351 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8016.539 E(kin)=4339.324 temperature=2150.317 | | Etotal =3677.215 grad(E)=136.457 E(BOND)=982.163 E(ANGL)=1597.405 | | E(DIHE)=0.000 E(IMPR)=386.516 E(VDW )=115.038 E(CDIH)=68.397 | | E(NOE )=501.909 E(PLAN)=25.787 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.02396 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8349 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8028.533 E(kin)=4339.324 temperature=2150.317 | | Etotal =3689.209 grad(E)=136.460 E(BOND)=982.163 E(ANGL)=1597.405 | | E(DIHE)=0.000 E(IMPR)=386.516 E(VDW )=127.032 E(CDIH)=68.397 | | E(NOE )=501.909 E(PLAN)=25.787 | ------------------------------------------------------------------------------- NBONDS: found 8310 intra-atom interactions NBONDS: found 8306 intra-atom interactions NBONDS: found 8277 intra-atom interactions NBONDS: found 8217 intra-atom interactions NBONDS: found 8183 intra-atom interactions NBONDS: found 8173 intra-atom interactions NBONDS: found 8143 intra-atom interactions NBONDS: found 8093 intra-atom interactions NBONDS: found 8083 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7946.555 E(kin)=4160.745 temperature=2061.824 | | Etotal =3785.811 grad(E)=137.818 E(BOND)=1009.627 E(ANGL)=1600.398 | | E(DIHE)=0.000 E(IMPR)=461.155 E(VDW )=136.282 E(CDIH)=24.184 | | E(NOE )=518.612 E(PLAN)=35.552 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00577 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8092 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7960.971 E(kin)=4160.745 temperature=2061.824 | | Etotal =3800.227 grad(E)=137.818 E(BOND)=1009.627 E(ANGL)=1600.398 | | E(DIHE)=0.000 E(IMPR)=461.155 E(VDW )=150.698 E(CDIH)=24.184 | | E(NOE )=518.612 E(PLAN)=35.552 | ------------------------------------------------------------------------------- NBONDS: found 8102 intra-atom interactions NBONDS: found 8085 intra-atom interactions NBONDS: found 8008 intra-atom interactions NBONDS: found 8035 intra-atom interactions NBONDS: found 8038 intra-atom interactions NBONDS: found 7969 intra-atom interactions NBONDS: found 7932 intra-atom interactions NBONDS: found 7874 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7627.960 E(kin)=4027.657 temperature=1995.873 | | Etotal =3600.303 grad(E)=133.710 E(BOND)=1013.455 E(ANGL)=1516.342 | | E(DIHE)=0.000 E(IMPR)=336.649 E(VDW )=129.684 E(CDIH)=19.657 | | E(NOE )=549.026 E(PLAN)=35.491 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.997936 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7860 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7641.534 E(kin)=4027.657 temperature=1995.873 | | Etotal =3613.877 grad(E)=133.715 E(BOND)=1013.455 E(ANGL)=1516.342 | | E(DIHE)=0.000 E(IMPR)=336.649 E(VDW )=143.258 E(CDIH)=19.657 | | E(NOE )=549.026 E(PLAN)=35.491 | ------------------------------------------------------------------------------- NBONDS: found 7791 intra-atom interactions NBONDS: found 7736 intra-atom interactions NBONDS: found 7762 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7736 intra-atom interactions NBONDS: found 7739 intra-atom interactions NBONDS: found 7681 intra-atom interactions NBONDS: found 7718 intra-atom interactions NBONDS: found 7724 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7453.461 E(kin)=3991.530 temperature=1977.971 | | Etotal =3461.931 grad(E)=136.725 E(BOND)=978.416 E(ANGL)=1394.856 | | E(DIHE)=0.000 E(IMPR)=405.469 E(VDW )=97.161 E(CDIH)=15.199 | | E(NOE )=541.946 E(PLAN)=28.884 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.01434 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7728 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7463.162 E(kin)=3991.530 temperature=1977.971 | | Etotal =3471.632 grad(E)=136.725 E(BOND)=978.416 E(ANGL)=1394.856 | | E(DIHE)=0.000 E(IMPR)=405.469 E(VDW )=106.862 E(CDIH)=15.199 | | E(NOE )=541.946 E(PLAN)=28.884 | ------------------------------------------------------------------------------- NBONDS: found 7691 intra-atom interactions NBONDS: found 7619 intra-atom interactions NBONDS: found 7592 intra-atom interactions NBONDS: found 7590 intra-atom interactions NBONDS: found 7559 intra-atom interactions NBONDS: found 7479 intra-atom interactions NBONDS: found 7492 intra-atom interactions NBONDS: found 7500 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7576.687 E(kin)=3831.652 temperature=1898.744 | | Etotal =3745.035 grad(E)=134.081 E(BOND)=985.127 E(ANGL)=1599.043 | | E(DIHE)=0.000 E(IMPR)=458.203 E(VDW )=70.068 E(CDIH)=56.475 | | E(NOE )=542.556 E(PLAN)=33.564 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.999339 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7491 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7583.171 E(kin)=3831.652 temperature=1898.744 | | Etotal =3751.519 grad(E)=134.082 E(BOND)=985.127 E(ANGL)=1599.043 | | E(DIHE)=0.000 E(IMPR)=458.203 E(VDW )=76.552 E(CDIH)=56.475 | | E(NOE )=542.556 E(PLAN)=33.564 | ------------------------------------------------------------------------------- NBONDS: found 7405 intra-atom interactions NBONDS: found 7371 intra-atom interactions NBONDS: found 7352 intra-atom interactions NBONDS: found 7328 intra-atom interactions NBONDS: found 7322 intra-atom interactions NBONDS: found 7298 intra-atom interactions NBONDS: found 7279 intra-atom interactions NBONDS: found 7242 intra-atom interactions NBONDS: found 7197 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7362.205 E(kin)=3674.068 temperature=1820.655 | | Etotal =3688.137 grad(E)=137.890 E(BOND)=994.468 E(ANGL)=1505.607 | | E(DIHE)=0.000 E(IMPR)=449.120 E(VDW )=58.260 E(CDIH)=20.065 | | E(NOE )=629.611 E(PLAN)=31.006 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.984138 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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)=7367.237 E(kin)=3674.068 temperature=1820.655 | | Etotal =3693.169 grad(E)=137.893 E(BOND)=994.468 E(ANGL)=1505.607 | | E(DIHE)=0.000 E(IMPR)=449.120 E(VDW )=63.292 E(CDIH)=20.065 | | E(NOE )=629.611 E(PLAN)=31.006 | ------------------------------------------------------------------------------- NBONDS: found 7167 intra-atom interactions NBONDS: found 7178 intra-atom interactions NBONDS: found 7177 intra-atom interactions NBONDS: found 7216 intra-atom interactions NBONDS: found 7215 intra-atom interactions NBONDS: found 7230 intra-atom interactions NBONDS: found 7256 intra-atom interactions NBONDS: found 7290 intra-atom interactions NBONDS: found 7311 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7232.855 E(kin)=3710.801 temperature=1838.858 | | Etotal =3522.054 grad(E)=135.977 E(BOND)=990.227 E(ANGL)=1449.069 | | E(DIHE)=0.000 E(IMPR)=379.765 E(VDW )=74.293 E(CDIH)=16.424 | | E(NOE )=577.848 E(PLAN)=34.429 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.02159 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7352 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7239.737 E(kin)=3710.801 temperature=1838.858 | | Etotal =3528.936 grad(E)=135.980 E(BOND)=990.227 E(ANGL)=1449.069 | | E(DIHE)=0.000 E(IMPR)=379.765 E(VDW )=81.174 E(CDIH)=16.424 | | E(NOE )=577.848 E(PLAN)=34.429 | ------------------------------------------------------------------------------- NBONDS: found 7397 intra-atom interactions NBONDS: found 7443 intra-atom interactions NBONDS: found 7419 intra-atom interactions NBONDS: found 7448 intra-atom interactions NBONDS: found 7501 intra-atom interactions NBONDS: found 7509 intra-atom interactions NBONDS: found 7537 intra-atom interactions NBONDS: found 7608 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6860.107 E(kin)=3482.624 temperature=1725.786 | | Etotal =3377.483 grad(E)=134.982 E(BOND)=931.630 E(ANGL)=1530.519 | | E(DIHE)=0.000 E(IMPR)=359.575 E(VDW )=113.848 E(CDIH)=17.914 | | E(NOE )=402.992 E(PLAN)=21.005 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.986164 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7608 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6871.357 E(kin)=3482.624 temperature=1725.786 | | Etotal =3388.734 grad(E)=134.987 E(BOND)=931.630 E(ANGL)=1530.519 | | E(DIHE)=0.000 E(IMPR)=359.575 E(VDW )=125.098 E(CDIH)=17.914 | | E(NOE )=402.992 E(PLAN)=21.005 | ------------------------------------------------------------------------------- NBONDS: found 7656 intra-atom interactions NBONDS: found 7664 intra-atom interactions NBONDS: found 7701 intra-atom interactions NBONDS: found 7761 intra-atom interactions NBONDS: found 7842 intra-atom interactions NBONDS: found 7824 intra-atom interactions NBONDS: found 7847 intra-atom interactions NBONDS: found 7859 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6603.320 E(kin)=3437.809 temperature=1703.579 | | Etotal =3165.511 grad(E)=131.374 E(BOND)=949.300 E(ANGL)=1328.240 | | E(DIHE)=0.000 E(IMPR)=388.179 E(VDW )=171.252 E(CDIH)=27.676 | | E(NOE )=274.982 E(PLAN)=25.881 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00211 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7864 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6620.750 E(kin)=3437.809 temperature=1703.579 | | Etotal =3182.941 grad(E)=131.375 E(BOND)=949.300 E(ANGL)=1328.240 | | E(DIHE)=0.000 E(IMPR)=388.179 E(VDW )=188.682 E(CDIH)=27.676 | | E(NOE )=274.982 E(PLAN)=25.881 | ------------------------------------------------------------------------------- NBONDS: found 7873 intra-atom interactions NBONDS: found 7900 intra-atom interactions NBONDS: found 7931 intra-atom interactions NBONDS: found 7996 intra-atom interactions NBONDS: found 7990 intra-atom interactions NBONDS: found 7988 intra-atom interactions NBONDS: found 8015 intra-atom interactions NBONDS: found 8014 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6553.894 E(kin)=3250.168 temperature=1610.595 | | Etotal =3303.726 grad(E)=133.614 E(BOND)=959.939 E(ANGL)=1341.466 | | E(DIHE)=0.000 E(IMPR)=435.943 E(VDW )=220.237 E(CDIH)=40.477 | | E(NOE )=269.324 E(PLAN)=36.341 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.976118 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 8002 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6576.545 E(kin)=3250.168 temperature=1610.595 | | Etotal =3326.377 grad(E)=133.610 E(BOND)=959.939 E(ANGL)=1341.466 | | E(DIHE)=0.000 E(IMPR)=435.943 E(VDW )=242.888 E(CDIH)=40.477 | | E(NOE )=269.324 E(PLAN)=36.341 | ------------------------------------------------------------------------------- NBONDS: found 7972 intra-atom interactions NBONDS: found 7904 intra-atom interactions NBONDS: found 7911 intra-atom interactions NBONDS: found 7868 intra-atom interactions NBONDS: found 7849 intra-atom interactions NBONDS: found 7834 intra-atom interactions NBONDS: found 7881 intra-atom interactions NBONDS: found 7858 intra-atom interactions NBONDS: found 7896 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6320.059 E(kin)=3275.670 temperature=1623.232 | | Etotal =3044.389 grad(E)=126.951 E(BOND)=881.918 E(ANGL)=1252.371 | | E(DIHE)=0.000 E(IMPR)=359.620 E(VDW )=164.582 E(CDIH)=24.300 | | E(NOE )=339.245 E(PLAN)=22.352 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.01452 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7900 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6336.387 E(kin)=3275.670 temperature=1623.232 | | Etotal =3060.717 grad(E)=126.953 E(BOND)=881.918 E(ANGL)=1252.371 | | E(DIHE)=0.000 E(IMPR)=359.620 E(VDW )=180.910 E(CDIH)=24.300 | | E(NOE )=339.245 E(PLAN)=22.352 | ------------------------------------------------------------------------------- NBONDS: found 7883 intra-atom interactions NBONDS: found 7868 intra-atom interactions NBONDS: found 7896 intra-atom interactions NBONDS: found 7877 intra-atom interactions NBONDS: found 7857 intra-atom interactions NBONDS: found 7837 intra-atom interactions NBONDS: found 7864 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6305.437 E(kin)=3113.461 temperature=1542.851 | | Etotal =3191.976 grad(E)=134.906 E(BOND)=827.574 E(ANGL)=1318.116 | | E(DIHE)=0.000 E(IMPR)=392.416 E(VDW )=207.475 E(CDIH)=40.524 | | E(NOE )=375.585 E(PLAN)=30.288 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.995387 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7842 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6326.944 E(kin)=3113.461 temperature=1542.851 | | Etotal =3213.483 grad(E)=134.914 E(BOND)=827.574 E(ANGL)=1318.116 | | E(DIHE)=0.000 E(IMPR)=392.416 E(VDW )=228.981 E(CDIH)=40.524 | | E(NOE )=375.585 E(PLAN)=30.288 | ------------------------------------------------------------------------------- NBONDS: found 7794 intra-atom interactions NBONDS: found 7746 intra-atom interactions NBONDS: found 7743 intra-atom interactions NBONDS: found 7721 intra-atom interactions NBONDS: found 7726 intra-atom interactions NBONDS: found 7695 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6172.794 E(kin)=2944.676 temperature=1459.211 | | Etotal =3228.118 grad(E)=127.391 E(BOND)=839.443 E(ANGL)=1384.997 | | E(DIHE)=0.000 E(IMPR)=386.890 E(VDW )=152.490 E(CDIH)=22.279 | | E(NOE )=412.290 E(PLAN)=29.730 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.972807 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7636 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6187.529 E(kin)=2944.676 temperature=1459.211 | | Etotal =3242.853 grad(E)=127.390 E(BOND)=839.443 E(ANGL)=1384.997 | | E(DIHE)=0.000 E(IMPR)=386.890 E(VDW )=167.225 E(CDIH)=22.279 | | E(NOE )=412.290 E(PLAN)=29.730 | ------------------------------------------------------------------------------- NBONDS: found 7596 intra-atom interactions NBONDS: found 7587 intra-atom interactions NBONDS: found 7559 intra-atom interactions NBONDS: found 7613 intra-atom interactions NBONDS: found 7627 intra-atom interactions NBONDS: found 7663 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5959.351 E(kin)=2971.409 temperature=1472.458 | | Etotal =2987.942 grad(E)=125.458 E(BOND)=808.816 E(ANGL)=1294.318 | | E(DIHE)=0.000 E(IMPR)=353.914 E(VDW )=110.518 E(CDIH)=20.663 | | E(NOE )=349.177 E(PLAN)=50.535 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.01549 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7664 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5969.019 E(kin)=2971.409 temperature=1472.458 | | Etotal =2997.609 grad(E)=125.464 E(BOND)=808.816 E(ANGL)=1294.318 | | E(DIHE)=0.000 E(IMPR)=353.914 E(VDW )=120.185 E(CDIH)=20.663 | | E(NOE )=349.177 E(PLAN)=50.535 | ------------------------------------------------------------------------------- NBONDS: found 7623 intra-atom interactions NBONDS: found 7627 intra-atom interactions NBONDS: found 7605 intra-atom interactions NBONDS: found 7588 intra-atom interactions NBONDS: found 7628 intra-atom interactions NBONDS: found 7666 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5662.680 E(kin)=2833.015 temperature=1403.878 | | Etotal =2829.665 grad(E)=124.007 E(BOND)=784.837 E(ANGL)=1268.851 | | E(DIHE)=0.000 E(IMPR)=355.442 E(VDW )=107.630 E(CDIH)=19.350 | | E(NOE )=264.657 E(PLAN)=28.896 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00277 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7672 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5671.580 E(kin)=2833.015 temperature=1403.878 | | Etotal =2838.564 grad(E)=124.009 E(BOND)=784.837 E(ANGL)=1268.851 | | E(DIHE)=0.000 E(IMPR)=355.442 E(VDW )=116.530 E(CDIH)=19.350 | | E(NOE )=264.657 E(PLAN)=28.896 | ------------------------------------------------------------------------------- NBONDS: found 7629 intra-atom interactions NBONDS: found 7630 intra-atom interactions NBONDS: found 7634 intra-atom interactions NBONDS: found 7645 intra-atom interactions NBONDS: found 7673 intra-atom interactions NBONDS: found 7647 intra-atom interactions NBONDS: found 7692 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5347.595 E(kin)=2650.155 temperature=1313.263 | | Etotal =2697.441 grad(E)=117.098 E(BOND)=792.215 E(ANGL)=1169.043 | | E(DIHE)=0.000 E(IMPR)=308.004 E(VDW )=111.453 E(CDIH)=13.879 | | E(NOE )=263.325 E(PLAN)=39.522 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.972787 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7698 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5357.006 E(kin)=2650.155 temperature=1313.263 | | Etotal =2706.851 grad(E)=117.102 E(BOND)=792.215 E(ANGL)=1169.043 | | E(DIHE)=0.000 E(IMPR)=308.004 E(VDW )=120.864 E(CDIH)=13.879 | | E(NOE )=263.325 E(PLAN)=39.522 | ------------------------------------------------------------------------------- NBONDS: found 7752 intra-atom interactions NBONDS: found 7775 intra-atom interactions NBONDS: found 7798 intra-atom interactions NBONDS: found 7791 intra-atom interactions NBONDS: found 7805 intra-atom interactions NBONDS: found 7811 intra-atom interactions NBONDS: found 7801 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5130.727 E(kin)=2558.940 temperature=1268.062 | | Etotal =2571.787 grad(E)=121.247 E(BOND)=734.487 E(ANGL)=1063.786 | | E(DIHE)=0.000 E(IMPR)=345.704 E(VDW )=154.455 E(CDIH)=10.683 | | E(NOE )=235.829 E(PLAN)=26.842 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.975432 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7801 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5144.949 E(kin)=2558.940 temperature=1268.062 | | Etotal =2586.010 grad(E)=121.243 E(BOND)=734.487 E(ANGL)=1063.786 | | E(DIHE)=0.000 E(IMPR)=345.704 E(VDW )=168.678 E(CDIH)=10.683 | | E(NOE )=235.829 E(PLAN)=26.842 | ------------------------------------------------------------------------------- NBONDS: found 7860 intra-atom interactions NBONDS: found 7848 intra-atom interactions NBONDS: found 7779 intra-atom interactions NBONDS: found 7714 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7673 intra-atom interactions NBONDS: found 7655 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5038.974 E(kin)=2429.808 temperature=1204.072 | | Etotal =2609.166 grad(E)=118.148 E(BOND)=738.560 E(ANGL)=1129.297 | | E(DIHE)=0.000 E(IMPR)=339.605 E(VDW )=132.685 E(CDIH)=30.162 | | E(NOE )=212.187 E(PLAN)=26.669 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.963258 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7661 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5050.444 E(kin)=2429.808 temperature=1204.072 | | Etotal =2620.636 grad(E)=118.154 E(BOND)=738.560 E(ANGL)=1129.297 | | E(DIHE)=0.000 E(IMPR)=339.605 E(VDW )=144.155 E(CDIH)=30.162 | | E(NOE )=212.187 E(PLAN)=26.669 | ------------------------------------------------------------------------------- NBONDS: found 7629 intra-atom interactions NBONDS: found 7638 intra-atom interactions NBONDS: found 7617 intra-atom interactions NBONDS: found 7576 intra-atom interactions NBONDS: found 7565 intra-atom interactions NBONDS: found 7542 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4833.309 E(kin)=2432.989 temperature=1205.648 | | Etotal =2400.320 grad(E)=113.775 E(BOND)=724.611 E(ANGL)=1014.622 | | E(DIHE)=0.000 E(IMPR)=285.294 E(VDW )=118.684 E(CDIH)=16.967 | | E(NOE )=223.645 E(PLAN)=16.498 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00471 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7528 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4843.350 E(kin)=2432.989 temperature=1205.648 | | Etotal =2410.362 grad(E)=113.784 E(BOND)=724.611 E(ANGL)=1014.622 | | E(DIHE)=0.000 E(IMPR)=285.294 E(VDW )=128.725 E(CDIH)=16.967 | | E(NOE )=223.645 E(PLAN)=16.498 | ------------------------------------------------------------------------------- NBONDS: found 7525 intra-atom interactions NBONDS: found 7501 intra-atom interactions NBONDS: found 7490 intra-atom interactions NBONDS: found 7481 intra-atom interactions NBONDS: found 7479 intra-atom interactions NBONDS: found 7490 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4684.180 E(kin)=2287.123 temperature=1133.366 | | Etotal =2397.056 grad(E)=109.687 E(BOND)=671.665 E(ANGL)=1077.638 | | E(DIHE)=0.000 E(IMPR)=275.094 E(VDW )=101.539 E(CDIH)=16.768 | | E(NOE )=232.688 E(PLAN)=21.664 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.985535 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7474 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4692.153 E(kin)=2287.123 temperature=1133.366 | | Etotal =2405.029 grad(E)=109.693 E(BOND)=671.665 E(ANGL)=1077.638 | | E(DIHE)=0.000 E(IMPR)=275.094 E(VDW )=109.512 E(CDIH)=16.768 | | E(NOE )=232.688 E(PLAN)=21.664 | ------------------------------------------------------------------------------- NBONDS: found 7444 intra-atom interactions NBONDS: found 7465 intra-atom interactions NBONDS: found 7520 intra-atom interactions NBONDS: found 7479 intra-atom interactions NBONDS: found 7441 intra-atom interactions NBONDS: found 7433 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4483.029 E(kin)=2103.678 temperature=1042.461 | | Etotal =2379.351 grad(E)=111.486 E(BOND)=689.171 E(ANGL)=986.707 | | E(DIHE)=0.000 E(IMPR)=291.387 E(VDW )=94.604 E(CDIH)=16.636 | | E(NOE )=285.170 E(PLAN)=15.676 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.947691 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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)=4490.746 E(kin)=2103.678 temperature=1042.461 | | Etotal =2387.069 grad(E)=111.488 E(BOND)=689.171 E(ANGL)=986.707 | | E(DIHE)=0.000 E(IMPR)=291.387 E(VDW )=102.322 E(CDIH)=16.636 | | E(NOE )=285.170 E(PLAN)=15.676 | ------------------------------------------------------------------------------- NBONDS: found 7449 intra-atom interactions NBONDS: found 7433 intra-atom interactions NBONDS: found 7398 intra-atom interactions NBONDS: found 7402 intra-atom interactions NBONDS: found 7414 intra-atom interactions NBONDS: found 7459 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4302.354 E(kin)=2020.281 temperature=1001.134 | | Etotal =2282.073 grad(E)=108.981 E(BOND)=635.774 E(ANGL)=1059.565 | | E(DIHE)=0.000 E(IMPR)=233.756 E(VDW )=93.195 E(CDIH)=3.362 | | E(NOE )=243.519 E(PLAN)=12.901 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.953461 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7474 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4309.258 E(kin)=2020.281 temperature=1001.134 | | Etotal =2288.977 grad(E)=108.982 E(BOND)=635.774 E(ANGL)=1059.565 | | E(DIHE)=0.000 E(IMPR)=233.756 E(VDW )=100.099 E(CDIH)=3.362 | | E(NOE )=243.519 E(PLAN)=12.901 | ------------------------------------------------------------------------------- NBONDS: found 7422 intra-atom interactions NBONDS: found 7353 intra-atom interactions NBONDS: found 7355 intra-atom interactions NBONDS: found 7349 intra-atom interactions NBONDS: found 7345 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4111.566 E(kin)=2120.803 temperature=1050.947 | | Etotal =1990.764 grad(E)=100.925 E(BOND)=586.280 E(ANGL)=864.356 | | E(DIHE)=0.000 E(IMPR)=223.020 E(VDW )=113.720 E(CDIH)=14.405 | | E(NOE )=168.527 E(PLAN)=20.456 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.05095 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7328 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4120.807 E(kin)=2120.803 temperature=1050.947 | | Etotal =2000.004 grad(E)=100.922 E(BOND)=586.280 E(ANGL)=864.356 | | E(DIHE)=0.000 E(IMPR)=223.020 E(VDW )=122.961 E(CDIH)=14.405 | | E(NOE )=168.527 E(PLAN)=20.456 | ------------------------------------------------------------------------------- NBONDS: found 7340 intra-atom interactions NBONDS: found 7297 intra-atom interactions NBONDS: found 7296 intra-atom interactions NBONDS: found 7313 intra-atom interactions NBONDS: found 7312 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3900.656 E(kin)=1918.792 temperature=950.842 | | Etotal =1981.864 grad(E)=103.562 E(BOND)=614.515 E(ANGL)=822.507 | | E(DIHE)=0.000 E(IMPR)=214.660 E(VDW )=95.764 E(CDIH)=6.116 | | E(NOE )=206.277 E(PLAN)=22.025 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00089 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7314 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3907.756 E(kin)=1918.792 temperature=950.842 | | Etotal =1988.965 grad(E)=103.564 E(BOND)=614.515 E(ANGL)=822.507 | | E(DIHE)=0.000 E(IMPR)=214.660 E(VDW )=102.864 E(CDIH)=6.116 | | E(NOE )=206.277 E(PLAN)=22.025 | ------------------------------------------------------------------------------- NBONDS: found 7365 intra-atom interactions NBONDS: found 7332 intra-atom interactions NBONDS: found 7318 intra-atom interactions NBONDS: found 7313 intra-atom interactions NBONDS: found 7357 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3634.840 E(kin)=1816.005 temperature=899.907 | | Etotal =1818.835 grad(E)=97.873 E(BOND)=558.872 E(ANGL)=823.166 | | E(DIHE)=0.000 E(IMPR)=181.708 E(VDW )=100.773 E(CDIH)=5.192 | | E(NOE )=128.395 E(PLAN)=20.729 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.999896 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7358 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3641.867 E(kin)=1816.005 temperature=899.907 | | Etotal =1825.862 grad(E)=97.868 E(BOND)=558.872 E(ANGL)=823.166 | | E(DIHE)=0.000 E(IMPR)=181.708 E(VDW )=107.800 E(CDIH)=5.192 | | E(NOE )=128.395 E(PLAN)=20.729 | ------------------------------------------------------------------------------- NBONDS: found 7355 intra-atom interactions NBONDS: found 7309 intra-atom interactions NBONDS: found 7307 intra-atom interactions NBONDS: found 7274 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3497.167 E(kin)=1687.370 temperature=836.162 | | Etotal =1809.797 grad(E)=102.132 E(BOND)=549.116 E(ANGL)=783.087 | | E(DIHE)=0.000 E(IMPR)=198.596 E(VDW )=142.876 E(CDIH)=10.744 | | E(NOE )=107.692 E(PLAN)=17.686 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.983721 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7293 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3508.529 E(kin)=1687.370 temperature=836.162 | | Etotal =1821.159 grad(E)=102.141 E(BOND)=549.116 E(ANGL)=783.087 | | E(DIHE)=0.000 E(IMPR)=198.596 E(VDW )=154.238 E(CDIH)=10.744 | | E(NOE )=107.692 E(PLAN)=17.686 | ------------------------------------------------------------------------------- NBONDS: found 7287 intra-atom interactions NBONDS: found 7295 intra-atom interactions NBONDS: found 7284 intra-atom interactions NBONDS: found 7269 intra-atom interactions NBONDS: found 7204 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3293.598 E(kin)=1661.925 temperature=823.554 | | Etotal =1631.673 grad(E)=93.458 E(BOND)=454.571 E(ANGL)=714.862 | | E(DIHE)=0.000 E(IMPR)=188.310 E(VDW )=112.628 E(CDIH)=7.934 | | E(NOE )=139.982 E(PLAN)=13.386 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.02944 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7225 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3301.804 E(kin)=1661.925 temperature=823.554 | | Etotal =1639.879 grad(E)=93.461 E(BOND)=454.571 E(ANGL)=714.862 | | E(DIHE)=0.000 E(IMPR)=188.310 E(VDW )=120.834 E(CDIH)=7.934 | | E(NOE )=139.982 E(PLAN)=13.386 | ------------------------------------------------------------------------------- NBONDS: found 7178 intra-atom interactions NBONDS: found 7167 intra-atom interactions NBONDS: found 7158 intra-atom interactions NBONDS: found 7158 intra-atom interactions NBONDS: found 7186 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3109.864 E(kin)=1529.842 temperature=758.101 | | Etotal =1580.022 grad(E)=89.974 E(BOND)=443.300 E(ANGL)=686.158 | | E(DIHE)=0.000 E(IMPR)=165.103 E(VDW )=108.721 E(CDIH)=9.109 | | E(NOE )=147.032 E(PLAN)=20.599 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.01080 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7167 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3118.137 E(kin)=1529.842 temperature=758.101 | | Etotal =1588.295 grad(E)=89.988 E(BOND)=443.300 E(ANGL)=686.158 | | E(DIHE)=0.000 E(IMPR)=165.103 E(VDW )=116.994 E(CDIH)=9.109 | | E(NOE )=147.032 E(PLAN)=20.599 | ------------------------------------------------------------------------------- NBONDS: found 7189 intra-atom interactions NBONDS: found 7234 intra-atom interactions NBONDS: found 7205 intra-atom interactions NBONDS: found 7174 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2990.957 E(kin)=1400.659 temperature=694.086 | | Etotal =1590.298 grad(E)=90.570 E(BOND)=438.873 E(ANGL)=684.455 | | E(DIHE)=0.000 E(IMPR)=182.539 E(VDW )=118.591 E(CDIH)=7.070 | | E(NOE )=138.634 E(PLAN)=20.135 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.991551 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7183 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2999.387 E(kin)=1400.659 temperature=694.086 | | Etotal =1598.727 grad(E)=90.579 E(BOND)=438.873 E(ANGL)=684.455 | | E(DIHE)=0.000 E(IMPR)=182.539 E(VDW )=127.021 E(CDIH)=7.070 | | E(NOE )=138.634 E(PLAN)=20.135 | ------------------------------------------------------------------------------- NBONDS: found 7209 intra-atom interactions NBONDS: found 7238 intra-atom interactions NBONDS: found 7202 intra-atom interactions NBONDS: found 7205 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2793.789 E(kin)=1342.232 temperature=665.132 | | Etotal =1451.557 grad(E)=84.825 E(BOND)=375.063 E(ANGL)=619.799 | | E(DIHE)=0.000 E(IMPR)=156.833 E(VDW )=104.902 E(CDIH)=5.644 | | E(NOE )=163.841 E(PLAN)=25.475 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.02328 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7205 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2801.275 E(kin)=1342.232 temperature=665.132 | | Etotal =1459.043 grad(E)=84.830 E(BOND)=375.063 E(ANGL)=619.799 | | E(DIHE)=0.000 E(IMPR)=156.833 E(VDW )=112.388 E(CDIH)=5.644 | | E(NOE )=163.841 E(PLAN)=25.475 | ------------------------------------------------------------------------------- NBONDS: found 7186 intra-atom interactions NBONDS: found 7198 intra-atom interactions NBONDS: found 7182 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2599.290 E(kin)=1181.970 temperature=585.716 | | Etotal =1417.320 grad(E)=84.447 E(BOND)=360.841 E(ANGL)=616.156 | | E(DIHE)=0.000 E(IMPR)=164.949 E(VDW )=120.891 E(CDIH)=5.231 | | E(NOE )=126.415 E(PLAN)=22.837 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.976193 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7191 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2608.041 E(kin)=1181.970 temperature=585.716 | | Etotal =1426.070 grad(E)=84.460 E(BOND)=360.841 E(ANGL)=616.156 | | E(DIHE)=0.000 E(IMPR)=164.949 E(VDW )=129.641 E(CDIH)=5.231 | | E(NOE )=126.415 E(PLAN)=22.837 | ------------------------------------------------------------------------------- NBONDS: found 7166 intra-atom interactions NBONDS: found 7189 intra-atom interactions NBONDS: found 7195 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2387.810 E(kin)=1097.650 temperature=543.932 | | Etotal =1290.160 grad(E)=82.624 E(BOND)=356.729 E(ANGL)=536.008 | | E(DIHE)=0.000 E(IMPR)=142.560 E(VDW )=120.848 E(CDIH)=2.223 | | E(NOE )=108.252 E(PLAN)=23.541 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.988967 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7199 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2396.705 E(kin)=1097.650 temperature=543.932 | | Etotal =1299.055 grad(E)=82.637 E(BOND)=356.729 E(ANGL)=536.008 | | E(DIHE)=0.000 E(IMPR)=142.560 E(VDW )=129.743 E(CDIH)=2.223 | | E(NOE )=108.252 E(PLAN)=23.541 | ------------------------------------------------------------------------------- NBONDS: found 7249 intra-atom interactions NBONDS: found 7250 intra-atom interactions NBONDS: found 7264 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2190.494 E(kin)=1046.461 temperature=518.566 | | Etotal =1144.032 grad(E)=75.449 E(BOND)=288.797 E(ANGL)=507.766 | | E(DIHE)=0.000 E(IMPR)=133.166 E(VDW )=117.778 E(CDIH)=3.421 | | E(NOE )=75.384 E(PLAN)=17.718 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.03713 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7292 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2199.228 E(kin)=1046.461 temperature=518.566 | | Etotal =1152.767 grad(E)=75.446 E(BOND)=288.797 E(ANGL)=507.766 | | E(DIHE)=0.000 E(IMPR)=133.166 E(VDW )=126.513 E(CDIH)=3.421 | | E(NOE )=75.384 E(PLAN)=17.718 | ------------------------------------------------------------------------------- NBONDS: found 7284 intra-atom interactions NBONDS: found 7297 intra-atom interactions NBONDS: found 7336 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1971.046 E(kin)=885.782 temperature=438.942 | | Etotal =1085.264 grad(E)=72.047 E(BOND)=283.863 E(ANGL)=460.846 | | E(DIHE)=0.000 E(IMPR)=123.955 E(VDW )=126.306 E(CDIH)=1.766 | | E(NOE )=71.206 E(PLAN)=17.323 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.975427 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7331 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1980.195 E(kin)=885.782 temperature=438.942 | | Etotal =1094.413 grad(E)=72.037 E(BOND)=283.863 E(ANGL)=460.846 | | E(DIHE)=0.000 E(IMPR)=123.955 E(VDW )=135.454 E(CDIH)=1.766 | | E(NOE )=71.206 E(PLAN)=17.323 | ------------------------------------------------------------------------------- NBONDS: found 7349 intra-atom interactions NBONDS: found 7408 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1835.170 E(kin)=813.099 temperature=402.925 | | Etotal =1022.072 grad(E)=70.968 E(BOND)=264.412 E(ANGL)=419.384 | | E(DIHE)=0.000 E(IMPR)=115.771 E(VDW )=139.816 E(CDIH)=1.858 | | E(NOE )=69.712 E(PLAN)=11.119 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.00731 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7414 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1845.840 E(kin)=813.099 temperature=402.925 | | Etotal =1032.741 grad(E)=70.969 E(BOND)=264.412 E(ANGL)=419.384 | | E(DIHE)=0.000 E(IMPR)=115.771 E(VDW )=150.485 E(CDIH)=1.858 | | E(NOE )=69.712 E(PLAN)=11.119 | ------------------------------------------------------------------------------- NBONDS: found 7416 intra-atom interactions NBONDS: found 7392 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1632.219 E(kin)=729.228 temperature=361.363 | | Etotal =902.991 grad(E)=63.903 E(BOND)=202.551 E(ANGL)=365.092 | | E(DIHE)=0.000 E(IMPR)=104.020 E(VDW )=149.563 E(CDIH)=0.272 | | E(NOE )=69.433 E(PLAN)=12.060 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 1.03247 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 7401 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1643.202 E(kin)=729.228 temperature=361.363 | | Etotal =913.974 grad(E)=63.908 E(BOND)=202.551 E(ANGL)=365.092 | | E(DIHE)=0.000 E(IMPR)=104.020 E(VDW )=160.546 E(CDIH)=0.272 | | E(NOE )=69.433 E(PLAN)=12.060 | ------------------------------------------------------------------------------- NBONDS: found 7320 intra-atom interactions NBONDS: found 7271 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1442.480 E(kin)=597.306 temperature=295.990 | | Etotal =845.174 grad(E)=62.239 E(BOND)=197.933 E(ANGL)=342.502 | | E(DIHE)=0.000 E(IMPR)=93.297 E(VDW )=132.234 E(CDIH)=0.529 | | E(NOE )=65.062 E(PLAN)=13.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 -0.00001 -0.00001 velocity [A/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 $CRITICAL set to 0.986634 (real) X-PLOR> if ($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 =348.242 grad(E)=9.398 E(BOND)=13.502 E(ANGL)=118.440 | | E(DIHE)=0.000 E(IMPR)=22.642 E(VDW )=132.281 E(CDIH)=0.820 | | E(NOE )=47.001 E(PLAN)=13.555 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =305.726 grad(E)=4.957 E(BOND)=8.468 E(ANGL)=97.654 | | E(DIHE)=0.000 E(IMPR)=17.694 E(VDW )=130.102 E(CDIH)=0.680 | | E(NOE )=38.934 E(PLAN)=12.195 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =288.874 grad(E)=3.408 E(BOND)=6.860 E(ANGL)=91.455 | | E(DIHE)=0.000 E(IMPR)=14.401 E(VDW )=127.478 E(CDIH)=0.751 | | E(NOE )=37.280 E(PLAN)=10.650 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =279.833 grad(E)=1.813 E(BOND)=6.115 E(ANGL)=87.143 | | E(DIHE)=0.000 E(IMPR)=13.087 E(VDW )=125.434 E(CDIH)=0.774 | | E(NOE )=37.721 E(PLAN)=9.557 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =274.958 grad(E)=2.227 E(BOND)=5.734 E(ANGL)=84.468 | | E(DIHE)=0.000 E(IMPR)=12.482 E(VDW )=125.566 E(CDIH)=0.825 | | E(NOE )=36.765 E(PLAN)=9.118 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =271.338 grad(E)=2.767 E(BOND)=5.575 E(ANGL)=83.121 | | E(DIHE)=0.000 E(IMPR)=11.823 E(VDW )=125.830 E(CDIH)=0.727 | | E(NOE )=35.496 E(PLAN)=8.767 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =268.373 grad(E)=1.604 E(BOND)=5.466 E(ANGL)=82.317 | | E(DIHE)=0.000 E(IMPR)=11.296 E(VDW )=125.725 E(CDIH)=0.587 | | E(NOE )=34.269 E(PLAN)=8.713 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =266.321 grad(E)=1.939 E(BOND)=5.471 E(ANGL)=81.835 | | E(DIHE)=0.000 E(IMPR)=11.118 E(VDW )=125.042 E(CDIH)=0.511 | | E(NOE )=33.728 E(PLAN)=8.617 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =264.464 grad(E)=1.482 E(BOND)=5.344 E(ANGL)=81.571 | | E(DIHE)=0.000 E(IMPR)=10.980 E(VDW )=124.063 E(CDIH)=0.598 | | E(NOE )=33.390 E(PLAN)=8.517 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =262.688 grad(E)=0.981 E(BOND)=5.351 E(ANGL)=81.198 | | E(DIHE)=0.000 E(IMPR)=10.739 E(VDW )=123.252 E(CDIH)=0.686 | | E(NOE )=32.988 E(PLAN)=8.473 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =261.552 grad(E)=0.922 E(BOND)=5.206 E(ANGL)=80.879 | | E(DIHE)=0.000 E(IMPR)=10.636 E(VDW )=122.913 E(CDIH)=0.587 | | E(NOE )=32.868 E(PLAN)=8.462 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =260.537 grad(E)=0.926 E(BOND)=5.182 E(ANGL)=80.121 | | E(DIHE)=0.000 E(IMPR)=10.648 E(VDW )=122.876 E(CDIH)=0.592 | | E(NOE )=32.674 E(PLAN)=8.444 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =259.805 grad(E)=0.813 E(BOND)=5.213 E(ANGL)=79.919 | | E(DIHE)=0.000 E(IMPR)=10.650 E(VDW )=122.926 E(CDIH)=0.586 | | E(NOE )=32.089 E(PLAN)=8.422 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =259.183 grad(E)=0.582 E(BOND)=5.151 E(ANGL)=79.684 | | E(DIHE)=0.000 E(IMPR)=10.512 E(VDW )=123.001 E(CDIH)=0.588 | | E(NOE )=31.910 E(PLAN)=8.337 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =258.619 grad(E)=0.737 E(BOND)=5.046 E(ANGL)=79.271 | | E(DIHE)=0.000 E(IMPR)=10.541 E(VDW )=122.974 E(CDIH)=0.610 | | E(NOE )=31.957 E(PLAN)=8.220 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =258.043 grad(E)=0.587 E(BOND)=4.996 E(ANGL)=78.859 | | E(DIHE)=0.000 E(IMPR)=10.455 E(VDW )=122.972 E(CDIH)=0.695 | | E(NOE )=31.961 E(PLAN)=8.106 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =257.597 grad(E)=0.689 E(BOND)=4.920 E(ANGL)=78.589 | | E(DIHE)=0.000 E(IMPR)=10.588 E(VDW )=123.222 E(CDIH)=0.708 | | E(NOE )=31.475 E(PLAN)=8.096 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =257.163 grad(E)=0.909 E(BOND)=4.852 E(ANGL)=78.342 | | E(DIHE)=0.000 E(IMPR)=10.531 E(VDW )=122.993 E(CDIH)=0.652 | | E(NOE )=31.748 E(PLAN)=8.045 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =256.775 grad(E)=0.652 E(BOND)=4.851 E(ANGL)=78.276 | | E(DIHE)=0.000 E(IMPR)=10.587 E(VDW )=122.696 E(CDIH)=0.611 | | E(NOE )=31.814 E(PLAN)=7.941 | ------------------------------------------------------------------------------- NBONDS: found 7322 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =256.427 grad(E)=0.687 E(BOND)=4.766 E(ANGL)=78.291 | | E(DIHE)=0.000 E(IMPR)=10.647 E(VDW )=122.556 E(CDIH)=0.623 | | E(NOE )=31.654 E(PLAN)=7.889 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =256.100 grad(E)=0.515 E(BOND)=4.719 E(ANGL)=78.249 | | E(DIHE)=0.000 E(IMPR)=10.532 E(VDW )=122.656 E(CDIH)=0.599 | | E(NOE )=31.467 E(PLAN)=7.877 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =255.862 grad(E)=0.450 E(BOND)=4.760 E(ANGL)=78.112 | | E(DIHE)=0.000 E(IMPR)=10.535 E(VDW )=122.495 E(CDIH)=0.622 | | E(NOE )=31.464 E(PLAN)=7.874 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =255.638 grad(E)=0.471 E(BOND)=4.781 E(ANGL)=78.031 | | E(DIHE)=0.000 E(IMPR)=10.542 E(VDW )=122.476 E(CDIH)=0.654 | | E(NOE )=31.307 E(PLAN)=7.847 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =255.411 grad(E)=0.413 E(BOND)=4.752 E(ANGL)=78.128 | | E(DIHE)=0.000 E(IMPR)=10.529 E(VDW )=122.387 E(CDIH)=0.651 | | E(NOE )=31.174 E(PLAN)=7.791 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.168525E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.621 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.621372 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.305 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.304682 (real) X-PLOR>evaluate ($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 $RMS_NOE set to 0.183282E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.115 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.114672 (real) X-PLOR>evaluate ($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 4.75237, angle 78.1279, dihedral 0, improper 10.529, NOE 31.1738, c-dihedral 0.650518, planar 7.79061, VdW 122.387, total 255.411 RMSD: bond 1.68525E-03, angle 0.621372, dihedral 0, improper 0.304682, NOE 1.832825E-02, c-dihedral 0.114672 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness 1, enantiomer discrimination 11615.4:29287.6 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= 112786 current use= 0 X-PLOR: total CPU time= 485.2057 s X-PLOR: entry time at 17:06:33 16-Aug-96 X-PLOR: exit time at 17:15:31 16-Aug-96