X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 18:11:13 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=71880.1111450195 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:11:13 created by user: COOR>ATOM 1 P GUA 1 12.534 4.260 9.546 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.539 4.127 9.231 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 = 2.5085 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8110 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2269 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5556 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0655 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3546 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4741 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8052 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7410 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0350 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5883 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3266 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9382 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5587 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3030 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3490 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0228 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0133 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7777 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1316 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6823 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 14612 intra-atom interactions NBONDS: found 14688 intra-atom interactions NBONDS: found 14842 intra-atom interactions NBONDS: found 14944 intra-atom interactions NBONDS: found 15107 intra-atom interactions NBONDS: found 15213 intra-atom interactions NBONDS: found 15366 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =117590.296 grad(E)=414.908 E(BOND)=19559.565 E(VDW )=11724.939 | | E(CDIH)=4642.008 E(NOE )=81001.999 E(PLAN)=661.785 | ------------------------------------------------------------------------------- NBONDS: found 15439 intra-atom interactions NBONDS: found 15508 intra-atom interactions NBONDS: found 15596 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =66110.869 grad(E)=163.079 E(BOND)=3901.049 E(VDW )=8715.999 | | E(CDIH)=3003.449 E(NOE )=49990.082 E(PLAN)=500.290 | ------------------------------------------------------------------------------- NBONDS: found 15635 intra-atom interactions NBONDS: found 15695 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =47000.321 grad(E)=124.234 E(BOND)=2197.099 E(VDW )=6054.065 | | E(CDIH)=2438.597 E(NOE )=35989.055 E(PLAN)=321.505 | ------------------------------------------------------------------------------- NBONDS: found 15703 intra-atom interactions NBONDS: found 15708 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =36346.701 grad(E)=109.190 E(BOND)=1819.022 E(VDW )=4234.239 | | E(CDIH)=1749.579 E(NOE )=28264.587 E(PLAN)=279.275 | ------------------------------------------------------------------------------- NBONDS: found 15647 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =30248.183 grad(E)=72.778 E(BOND)=1181.681 E(VDW )=3134.731 | | E(CDIH)=1657.124 E(NOE )=23963.747 E(PLAN)=310.900 | ------------------------------------------------------------------------------- NBONDS: found 15520 intra-atom interactions NBONDS: found 15383 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =25628.620 grad(E)=69.702 E(BOND)=930.967 E(VDW )=2160.144 | | E(CDIH)=1903.467 E(NOE )=20305.524 E(PLAN)=328.519 | ------------------------------------------------------------------------------- NBONDS: found 15287 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =22203.209 grad(E)=69.007 E(BOND)=758.384 E(VDW )=1844.247 | | E(CDIH)=1838.243 E(NOE )=17423.944 E(PLAN)=338.391 | ------------------------------------------------------------------------------- NBONDS: found 15255 intra-atom interactions NBONDS: found 15244 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =19330.985 grad(E)=72.852 E(BOND)=791.937 E(VDW )=1530.178 | | E(CDIH)=1790.782 E(NOE )=14894.220 E(PLAN)=323.869 | ------------------------------------------------------------------------------- NBONDS: found 15246 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =16983.324 grad(E)=38.600 E(BOND)=389.711 E(VDW )=1400.824 | | E(CDIH)=1379.464 E(NOE )=13491.455 E(PLAN)=321.869 | ------------------------------------------------------------------------------- NBONDS: found 15218 intra-atom interactions NBONDS: found 15158 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =15381.877 grad(E)=60.455 E(BOND)=535.842 E(VDW )=1187.646 | | E(CDIH)=1368.226 E(NOE )=11999.834 E(PLAN)=290.328 | ------------------------------------------------------------------------------- NBONDS: found 15108 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =14305.031 grad(E)=33.618 E(BOND)=303.922 E(VDW )=1014.772 | | E(CDIH)=1411.840 E(NOE )=11323.418 E(PLAN)=251.078 | ------------------------------------------------------------------------------- NBONDS: found 14936 intra-atom interactions NBONDS: found 15109 intra-atom interactions NBONDS: found 15008 intra-atom interactions NBONDS: found 15083 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =13692.387 grad(E)=44.086 E(BOND)=323.558 E(VDW )=874.389 | | E(CDIH)=1355.065 E(NOE )=10925.123 E(PLAN)=214.253 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =12861.901 grad(E)=39.573 E(BOND)=256.101 E(VDW )=683.590 | | E(CDIH)=1245.084 E(NOE )=10481.489 E(PLAN)=195.637 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =12892.349 grad(E)=46.716 E(BOND)=237.941 E(VDW )=673.799 | | E(CDIH)=1322.123 E(NOE )=10462.808 E(PLAN)=195.677 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =12892.723 grad(E)=46.761 E(BOND)=238.001 E(VDW )=673.868 | | E(CDIH)=1322.233 E(NOE )=10462.944 E(PLAN)=195.677 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =12769.911 grad(E)=33.133 E(BOND)=238.003 E(VDW )=673.870 | | E(CDIH)=1199.414 E(NOE )=10462.947 E(PLAN)=195.677 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =12769.909 grad(E)=33.133 E(BOND)=238.003 E(VDW )=673.869 | | E(CDIH)=1199.413 E(NOE )=10462.947 E(PLAN)=195.677 | ------------------------------------------------------------------------------- %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 15027 intra-atom interactions NBONDS: found 14940 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =105509.883 grad(E)=354.321 E(BOND)=14161.008 E(ANGL)=69565.712 | | E(VDW )=2846.646 E(CDIH)=2741.782 E(NOE )=15725.526 E(PLAN)=469.209 | ------------------------------------------------------------------------------- NBONDS: found 14883 intra-atom interactions NBONDS: found 14843 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =68679.967 grad(E)=196.210 E(BOND)=4912.878 E(ANGL)=36858.404 | | E(VDW )=3521.064 E(CDIH)=3313.083 E(NOE )=19562.894 E(PLAN)=511.645 | ------------------------------------------------------------------------------- NBONDS: found 14798 intra-atom interactions NBONDS: found 14718 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =56129.917 grad(E)=137.196 E(BOND)=2936.117 E(ANGL)=25772.411 | | E(VDW )=3177.897 E(CDIH)=3631.053 E(NOE )=20040.230 E(PLAN)=572.209 | ------------------------------------------------------------------------------- NBONDS: found 14628 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =49307.062 grad(E)=110.855 E(BOND)=2461.469 E(ANGL)=20912.277 | | E(VDW )=2666.417 E(CDIH)=3716.278 E(NOE )=18961.776 E(PLAN)=588.846 | ------------------------------------------------------------------------------- NBONDS: found 14466 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =44786.759 grad(E)=78.981 E(BOND)=2086.642 E(ANGL)=18008.083 | | E(VDW )=2505.310 E(CDIH)=3697.082 E(NOE )=17918.909 E(PLAN)=570.734 | ------------------------------------------------------------------------------- NBONDS: found 14322 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41196.848 grad(E)=84.341 E(BOND)=2129.384 E(ANGL)=15266.736 | | E(VDW )=2383.999 E(CDIH)=3837.283 E(NOE )=17061.895 E(PLAN)=517.551 | ------------------------------------------------------------------------------- NBONDS: found 14254 intra-atom interactions NBONDS: found 14184 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =38144.876 grad(E)=68.872 E(BOND)=1665.107 E(ANGL)=13223.139 | | E(VDW )=2200.657 E(CDIH)=3906.724 E(NOE )=16632.106 E(PLAN)=517.142 | ------------------------------------------------------------------------------- NBONDS: found 14064 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =36319.479 grad(E)=48.068 E(BOND)=1566.864 E(ANGL)=12327.353 | | E(VDW )=1977.719 E(CDIH)=3931.855 E(NOE )=16007.525 E(PLAN)=508.163 | ------------------------------------------------------------------------------- NBONDS: found 13977 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =34709.198 grad(E)=45.708 E(BOND)=1495.171 E(ANGL)=11529.555 | | E(VDW )=1726.126 E(CDIH)=4008.607 E(NOE )=15451.473 E(PLAN)=498.265 | ------------------------------------------------------------------------------- NBONDS: found 13826 intra-atom interactions NBONDS: found 13735 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =32781.419 grad(E)=65.456 E(BOND)=1553.371 E(ANGL)=10030.072 | | E(VDW )=1568.750 E(CDIH)=3950.019 E(NOE )=15173.301 E(PLAN)=505.906 | ------------------------------------------------------------------------------- NBONDS: found 13608 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =31248.453 grad(E)=57.160 E(BOND)=1415.877 E(ANGL)=9078.894 | | E(VDW )=1595.990 E(CDIH)=3863.347 E(NOE )=14773.562 E(PLAN)=520.782 | ------------------------------------------------------------------------------- NBONDS: found 13455 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =30054.083 grad(E)=40.772 E(BOND)=1357.437 E(ANGL)=8747.049 | | E(VDW )=1529.630 E(CDIH)=3736.935 E(NOE )=14151.235 E(PLAN)=531.797 | ------------------------------------------------------------------------------- NBONDS: found 13386 intra-atom interactions NBONDS: found 13319 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =29151.291 grad(E)=45.986 E(BOND)=1381.332 E(ANGL)=8500.512 | | E(VDW )=1395.905 E(CDIH)=3613.608 E(NOE )=13713.974 E(PLAN)=545.960 | ------------------------------------------------------------------------------- NBONDS: found 13167 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =27347.484 grad(E)=54.178 E(BOND)=1391.144 E(ANGL)=6966.982 | | E(VDW )=1303.067 E(CDIH)=3546.458 E(NOE )=13572.314 E(PLAN)=567.519 | ------------------------------------------------------------------------------- NBONDS: found 13133 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =26283.412 grad(E)=30.821 E(BOND)=1271.369 E(ANGL)=6568.614 | | E(VDW )=1205.678 E(CDIH)=3422.681 E(NOE )=13254.156 E(PLAN)=560.915 | ------------------------------------------------------------------------------- NBONDS: found 13130 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =25475.683 grad(E)=35.078 E(BOND)=1244.821 E(ANGL)=6169.826 | | E(VDW )=1166.142 E(CDIH)=3355.384 E(NOE )=12984.274 E(PLAN)=555.235 | ------------------------------------------------------------------------------- NBONDS: found 13068 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =24839.580 grad(E)=31.322 E(BOND)=1200.833 E(ANGL)=6058.323 | | E(VDW )=1022.830 E(CDIH)=3280.899 E(NOE )=12743.496 E(PLAN)=533.199 | ------------------------------------------------------------------------------- NBONDS: found 12951 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =24242.711 grad(E)=34.805 E(BOND)=1148.021 E(ANGL)=5970.884 | | E(VDW )=831.762 E(CDIH)=3230.635 E(NOE )=12574.917 E(PLAN)=486.492 | ------------------------------------------------------------------------------- NBONDS: found 12857 intra-atom interactions NBONDS: found 12800 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =23732.038 grad(E)=28.911 E(BOND)=1080.097 E(ANGL)=5894.852 | | E(VDW )=757.308 E(CDIH)=3155.053 E(NOE )=12418.120 E(PLAN)=426.608 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =23162.490 grad(E)=23.730 E(BOND)=983.649 E(ANGL)=5798.793 | | E(VDW )=718.888 E(CDIH)=3072.976 E(NOE )=12204.963 E(PLAN)=383.221 | ------------------------------------------------------------------------------- NBONDS: found 12740 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =22721.927 grad(E)=24.323 E(BOND)=935.632 E(ANGL)=5697.292 | | E(VDW )=747.216 E(CDIH)=3047.906 E(NOE )=11932.064 E(PLAN)=361.818 | ------------------------------------------------------------------------------- NBONDS: found 12663 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =22397.277 grad(E)=21.737 E(BOND)=896.306 E(ANGL)=5637.427 | | E(VDW )=753.924 E(CDIH)=3018.679 E(NOE )=11736.359 E(PLAN)=354.582 | ------------------------------------------------------------------------------- NBONDS: found 12621 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =22145.053 grad(E)=20.334 E(BOND)=876.942 E(ANGL)=5632.921 | | E(VDW )=738.981 E(CDIH)=2982.860 E(NOE )=11551.816 E(PLAN)=361.532 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =21944.920 grad(E)=18.436 E(BOND)=864.510 E(ANGL)=5582.659 | | E(VDW )=692.424 E(CDIH)=2958.549 E(NOE )=11473.946 E(PLAN)=372.831 | ------------------------------------------------------------------------------- NBONDS: found 12577 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =21764.595 grad(E)=17.014 E(BOND)=851.834 E(ANGL)=5526.905 | | E(VDW )=650.727 E(CDIH)=2941.538 E(NOE )=11423.243 E(PLAN)=370.348 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =21606.407 grad(E)=15.562 E(BOND)=846.997 E(ANGL)=5537.089 | | E(VDW )=611.814 E(CDIH)=2942.483 E(NOE )=11303.912 E(PLAN)=364.114 | ------------------------------------------------------------------------------- NBONDS: found 12488 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =21466.030 grad(E)=12.610 E(BOND)=847.708 E(ANGL)=5476.951 | | E(VDW )=590.204 E(CDIH)=2936.231 E(NOE )=11258.384 E(PLAN)=356.554 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =21325.087 grad(E)=16.056 E(BOND)=830.596 E(ANGL)=5416.998 | | E(VDW )=572.859 E(CDIH)=2931.048 E(NOE )=11229.249 E(PLAN)=344.338 | ------------------------------------------------------------------------------- NBONDS: found 12415 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =21180.525 grad(E)=14.652 E(BOND)=810.766 E(ANGL)=5363.640 | | E(VDW )=582.487 E(CDIH)=2928.667 E(NOE )=11158.853 E(PLAN)=336.112 | ------------------------------------------------------------------------------- NBONDS: found 12355 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =21024.591 grad(E)=17.102 E(BOND)=840.061 E(ANGL)=5332.037 | | E(VDW )=575.125 E(CDIH)=2933.550 E(NOE )=11008.568 E(PLAN)=335.250 | ------------------------------------------------------------------------------- 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= 969451615. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.13492 0.52677 -0.16462 ang. mom. [amu A/ps] : -22512.77517 166000.62237-215602.89393 kin. ener. [Kcal/mol] : 26.11465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12293 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34185.513 E(kin)=6286.494 temperature=3115.222 | | Etotal =27899.019 grad(E)=78.581 E(BOND)=84.006 E(ANGL)=533.204 | | E(DIHE)=0.000 E(IMPR)=12429.316 E(VDW )=575.125 E(CDIH)=2933.550 | | E(NOE )=11008.568 E(PLAN)=335.250 | ------------------------------------------------------------------------------- NBONDS: found 12231 intra-atom interactions NBONDS: found 12221 intra-atom interactions NBONDS: found 12218 intra-atom interactions NBONDS: found 12186 intra-atom interactions NBONDS: found 12148 intra-atom interactions NBONDS: found 12063 intra-atom interactions NBONDS: found 12082 intra-atom interactions NBONDS: found 12059 intra-atom interactions NBONDS: found 12043 intra-atom interactions NBONDS: found 12016 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31182.526 E(kin)=6916.880 temperature=3427.604 | | Etotal =24265.646 grad(E)=70.743 E(BOND)=2876.301 E(ANGL)=5275.813 | | E(DIHE)=0.000 E(IMPR)=6769.123 E(VDW )=435.526 E(CDIH)=1692.131 | | E(NOE )=7078.317 E(PLAN)=138.434 | ------------------------------------------------------------------------------- NBONDS: found 11957 intra-atom interactions NBONDS: found 11912 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11843 intra-atom interactions NBONDS: found 11778 intra-atom interactions NBONDS: found 11722 intra-atom interactions NBONDS: found 11691 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11721 intra-atom interactions NBONDS: found 11729 intra-atom interactions NBONDS: found 11748 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29417.630 E(kin)=6899.702 temperature=3419.092 | | Etotal =22517.928 grad(E)=65.716 E(BOND)=2574.505 E(ANGL)=5168.978 | | E(DIHE)=0.000 E(IMPR)=6191.374 E(VDW )=358.397 E(CDIH)=1540.067 | | E(NOE )=6532.485 E(PLAN)=152.121 | ------------------------------------------------------------------------------- NBONDS: found 11746 intra-atom interactions NBONDS: found 11750 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11656 intra-atom interactions NBONDS: found 11665 intra-atom interactions NBONDS: found 11677 intra-atom interactions NBONDS: found 11661 intra-atom interactions NBONDS: found 11638 intra-atom interactions NBONDS: found 11578 intra-atom interactions NBONDS: found 11510 intra-atom interactions NBONDS: found 11456 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27937.460 E(kin)=6499.581 temperature=3220.815 | | Etotal =21437.879 grad(E)=64.231 E(BOND)=2567.362 E(ANGL)=4571.135 | | E(DIHE)=0.000 E(IMPR)=6033.633 E(VDW )=284.324 E(CDIH)=1622.159 | | E(NOE )=6173.742 E(PLAN)=185.523 | ------------------------------------------------------------------------------- NBONDS: found 11440 intra-atom interactions NBONDS: found 11446 intra-atom interactions NBONDS: found 11476 intra-atom interactions NBONDS: found 11469 intra-atom interactions NBONDS: found 11419 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11471 intra-atom interactions NBONDS: found 11514 intra-atom interactions NBONDS: found 11542 intra-atom interactions NBONDS: found 11520 intra-atom interactions NBONDS: found 11517 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26493.498 E(kin)=6426.903 temperature=3184.801 | | Etotal =20066.595 grad(E)=67.317 E(BOND)=2597.442 E(ANGL)=4061.669 | | E(DIHE)=0.000 E(IMPR)=5750.366 E(VDW )=274.005 E(CDIH)=1231.036 | | E(NOE )=5860.819 E(PLAN)=291.258 | ------------------------------------------------------------------------------- NBONDS: found 11540 intra-atom interactions NBONDS: found 11557 intra-atom interactions NBONDS: found 11527 intra-atom interactions NBONDS: found 11528 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11545 intra-atom interactions NBONDS: found 11559 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11656 intra-atom interactions NBONDS: found 11650 intra-atom interactions NBONDS: found 11632 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26064.022 E(kin)=6675.678 temperature=3308.079 | | Etotal =19388.345 grad(E)=63.492 E(BOND)=2559.298 E(ANGL)=4317.342 | | E(DIHE)=0.000 E(IMPR)=5377.196 E(VDW )=274.970 E(CDIH)=1281.705 | | E(NOE )=5370.107 E(PLAN)=207.727 | ------------------------------------------------------------------------------- NBONDS: found 11614 intra-atom interactions NBONDS: found 11612 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11506 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11474 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11388 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25168.524 E(kin)=6097.754 temperature=3021.693 | | Etotal =19070.770 grad(E)=64.989 E(BOND)=2514.263 E(ANGL)=4067.570 | | E(DIHE)=0.000 E(IMPR)=5403.060 E(VDW )=176.700 E(CDIH)=1257.035 | | E(NOE )=5467.975 E(PLAN)=184.168 | ------------------------------------------------------------------------------- NBONDS: found 11406 intra-atom interactions NBONDS: found 11385 intra-atom interactions NBONDS: found 11388 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11431 intra-atom interactions NBONDS: found 11432 intra-atom interactions NBONDS: found 11425 intra-atom interactions NBONDS: found 11419 intra-atom interactions NBONDS: found 11429 intra-atom interactions NBONDS: found 11410 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=24799.692 E(kin)=6071.386 temperature=3008.627 | | Etotal =18728.306 grad(E)=65.148 E(BOND)=2345.906 E(ANGL)=4122.699 | | E(DIHE)=0.000 E(IMPR)=5168.972 E(VDW )=213.575 E(CDIH)=1207.158 | | E(NOE )=5482.853 E(PLAN)=187.143 | ------------------------------------------------------------------------------- NBONDS: found 11393 intra-atom interactions NBONDS: found 11292 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11218 intra-atom interactions NBONDS: found 11196 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11195 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36341.334 E(kin)=6066.303 temperature=3006.108 | | Etotal =30275.032 grad(E)=119.397 E(BOND)=4976.535 E(ANGL)=7815.427 | | E(DIHE)=0.000 E(IMPR)=10486.700 E(VDW )=327.588 E(CDIH)=1122.351 | | E(NOE )=5326.175 E(PLAN)=220.255 | ------------------------------------------------------------------------------- NBONDS: found 11183 intra-atom interactions NBONDS: found 11195 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11214 intra-atom interactions NBONDS: found 11207 intra-atom interactions NBONDS: found 11203 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11266 intra-atom interactions NBONDS: found 11255 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11344 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32762.125 E(kin)=6703.106 temperature=3321.671 | | Etotal =26059.019 grad(E)=94.611 E(BOND)=2568.113 E(ANGL)=5516.066 | | E(DIHE)=0.000 E(IMPR)=9747.257 E(VDW )=373.854 E(CDIH)=1578.279 | | E(NOE )=6024.290 E(PLAN)=251.161 | ------------------------------------------------------------------------------- NBONDS: found 11303 intra-atom interactions NBONDS: found 11347 intra-atom interactions NBONDS: found 11317 intra-atom interactions NBONDS: found 11312 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11292 intra-atom interactions NBONDS: found 11260 intra-atom interactions NBONDS: found 11269 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11184 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31988.891 E(kin)=6357.592 temperature=3150.454 | | Etotal =25631.299 grad(E)=90.238 E(BOND)=2633.886 E(ANGL)=5122.735 | | E(DIHE)=0.000 E(IMPR)=9625.198 E(VDW )=268.536 E(CDIH)=1692.077 | | E(NOE )=6046.764 E(PLAN)=242.104 | ------------------------------------------------------------------------------- NBONDS: found 11181 intra-atom interactions NBONDS: found 11176 intra-atom interactions NBONDS: found 11169 intra-atom interactions NBONDS: found 11150 intra-atom interactions NBONDS: found 11125 intra-atom interactions NBONDS: found 11168 intra-atom interactions NBONDS: found 11115 intra-atom interactions NBONDS: found 11139 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31815.513 E(kin)=5994.179 temperature=2970.367 | | Etotal =25821.335 grad(E)=97.313 E(BOND)=2653.545 E(ANGL)=5218.722 | | E(DIHE)=0.000 E(IMPR)=9802.125 E(VDW )=324.824 E(CDIH)=1688.773 | | E(NOE )=5888.178 E(PLAN)=245.168 | ------------------------------------------------------------------------------- NBONDS: found 11194 intra-atom interactions NBONDS: found 11207 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11213 intra-atom interactions NBONDS: found 11165 intra-atom interactions NBONDS: found 11157 intra-atom interactions NBONDS: found 11194 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11194 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31329.975 E(kin)=6179.085 temperature=3061.996 | | Etotal =25150.890 grad(E)=90.674 E(BOND)=2421.206 E(ANGL)=5090.115 | | E(DIHE)=0.000 E(IMPR)=9783.134 E(VDW )=291.584 E(CDIH)=1608.166 | | E(NOE )=5717.627 E(PLAN)=239.058 | ------------------------------------------------------------------------------- NBONDS: found 11191 intra-atom interactions NBONDS: found 11193 intra-atom interactions NBONDS: found 11168 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11225 intra-atom interactions NBONDS: found 11267 intra-atom interactions NBONDS: found 11274 intra-atom interactions NBONDS: found 11271 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31077.354 E(kin)=6052.281 temperature=2999.160 | | Etotal =25025.073 grad(E)=90.112 E(BOND)=2539.996 E(ANGL)=5186.686 | | E(DIHE)=0.000 E(IMPR)=9633.495 E(VDW )=281.511 E(CDIH)=1501.327 | | E(NOE )=5622.040 E(PLAN)=260.017 | ------------------------------------------------------------------------------- NBONDS: found 11295 intra-atom interactions NBONDS: found 11355 intra-atom interactions NBONDS: found 11386 intra-atom interactions NBONDS: found 11416 intra-atom interactions NBONDS: found 11456 intra-atom interactions NBONDS: found 11457 intra-atom interactions NBONDS: found 11493 intra-atom interactions NBONDS: found 11504 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31076.396 E(kin)=6054.410 temperature=3000.214 | | Etotal =25021.986 grad(E)=90.796 E(BOND)=2623.831 E(ANGL)=4695.621 | | E(DIHE)=0.000 E(IMPR)=9898.448 E(VDW )=245.878 E(CDIH)=1596.930 | | E(NOE )=5722.419 E(PLAN)=238.860 | ------------------------------------------------------------------------------- NBONDS: found 11519 intra-atom interactions NBONDS: found 11528 intra-atom interactions NBONDS: found 11545 intra-atom interactions NBONDS: found 11555 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11552 intra-atom interactions NBONDS: found 11589 intra-atom interactions NBONDS: found 11589 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31141.348 E(kin)=6162.409 temperature=3053.732 | | Etotal =24978.939 grad(E)=88.695 E(BOND)=2472.224 E(ANGL)=5108.351 | | E(DIHE)=0.000 E(IMPR)=9557.415 E(VDW )=256.006 E(CDIH)=1509.216 | | E(NOE )=5782.123 E(PLAN)=293.603 | ------------------------------------------------------------------------------- NBONDS: found 11674 intra-atom interactions NBONDS: found 11695 intra-atom interactions NBONDS: found 11699 intra-atom interactions NBONDS: found 11670 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11667 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40365.857 E(kin)=5849.583 temperature=2898.714 | | Etotal =34516.274 grad(E)=103.026 E(BOND)=2516.603 E(ANGL)=5382.906 | | E(DIHE)=0.000 E(IMPR)=18730.251 E(VDW )=329.738 E(CDIH)=1331.348 | | E(NOE )=6016.649 E(PLAN)=208.778 | ------------------------------------------------------------------------------- NBONDS: found 11723 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11841 intra-atom interactions NBONDS: found 11871 intra-atom interactions NBONDS: found 11928 intra-atom interactions NBONDS: found 11961 intra-atom interactions NBONDS: found 11984 intra-atom interactions NBONDS: found 12000 intra-atom interactions NBONDS: found 11971 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 12069 intra-atom interactions NBONDS: found 12157 intra-atom interactions NBONDS: found 12218 intra-atom interactions NBONDS: found 12266 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34352.263 E(kin)=8660.608 temperature=4291.695 | | Etotal =25691.655 grad(E)=92.704 E(BOND)=3874.167 E(ANGL)=7618.580 | | E(DIHE)=0.000 E(IMPR)=3601.308 E(VDW )=415.538 E(CDIH)=2053.333 | | E(NOE )=7854.674 E(PLAN)=274.055 | ------------------------------------------------------------------------------- NBONDS: found 12347 intra-atom interactions NBONDS: found 12391 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12485 intra-atom interactions NBONDS: found 12586 intra-atom interactions NBONDS: found 12605 intra-atom interactions NBONDS: found 12666 intra-atom interactions NBONDS: found 12776 intra-atom interactions NBONDS: found 12819 intra-atom interactions NBONDS: found 12891 intra-atom interactions NBONDS: found 12947 intra-atom interactions NBONDS: found 13010 intra-atom interactions NBONDS: found 13075 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28862.182 E(kin)=7161.130 temperature=3548.640 | | Etotal =21701.052 grad(E)=89.112 E(BOND)=3116.704 E(ANGL)=6225.485 | | E(DIHE)=0.000 E(IMPR)=2258.397 E(VDW )=495.351 E(CDIH)=1706.736 | | E(NOE )=7630.585 E(PLAN)=267.794 | ------------------------------------------------------------------------------- NBONDS: found 13114 intra-atom interactions NBONDS: found 13134 intra-atom interactions NBONDS: found 13192 intra-atom interactions NBONDS: found 13178 intra-atom interactions NBONDS: found 13168 intra-atom interactions NBONDS: found 13194 intra-atom interactions NBONDS: found 13206 intra-atom interactions NBONDS: found 13224 intra-atom interactions NBONDS: found 13234 intra-atom interactions NBONDS: found 13295 intra-atom interactions NBONDS: found 13308 intra-atom interactions NBONDS: found 13261 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28041.561 E(kin)=6202.691 temperature=3073.694 | | Etotal =21838.870 grad(E)=97.660 E(BOND)=3192.772 E(ANGL)=6192.410 | | E(DIHE)=0.000 E(IMPR)=2278.876 E(VDW )=498.912 E(CDIH)=1726.292 | | E(NOE )=7608.676 E(PLAN)=340.931 | ------------------------------------------------------------------------------- NBONDS: found 13300 intra-atom interactions NBONDS: found 13309 intra-atom interactions NBONDS: found 13258 intra-atom interactions NBONDS: found 13299 intra-atom interactions NBONDS: found 13304 intra-atom interactions NBONDS: found 13228 intra-atom interactions NBONDS: found 13225 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13204 intra-atom interactions NBONDS: found 13215 intra-atom interactions NBONDS: found 13218 intra-atom interactions NBONDS: found 13233 intra-atom interactions NBONDS: found 13249 intra-atom interactions NBONDS: found 13246 intra-atom interactions NBONDS: found 13226 intra-atom interactions NBONDS: found 13239 intra-atom interactions NBONDS: found 13235 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30419.614 E(kin)=8638.701 temperature=4280.839 | | Etotal =21780.913 grad(E)=108.988 E(BOND)=3904.447 E(ANGL)=6003.012 | | E(DIHE)=0.000 E(IMPR)=2089.817 E(VDW )=480.250 E(CDIH)=1665.354 | | E(NOE )=7402.526 E(PLAN)=235.506 | ------------------------------------------------------------------------------- NBONDS: found 13229 intra-atom interactions NBONDS: found 13284 intra-atom interactions NBONDS: found 13356 intra-atom interactions NBONDS: found 13352 intra-atom interactions NBONDS: found 13356 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13349 intra-atom interactions NBONDS: found 13382 intra-atom interactions NBONDS: found 13336 intra-atom interactions NBONDS: found 13380 intra-atom interactions NBONDS: found 13346 intra-atom interactions NBONDS: found 13332 intra-atom interactions NBONDS: found 13342 intra-atom interactions NBONDS: found 13287 intra-atom interactions NBONDS: found 13284 intra-atom interactions NBONDS: found 13270 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26782.071 E(kin)=6645.762 temperature=3293.254 | | Etotal =20136.308 grad(E)=106.568 E(BOND)=3407.316 E(ANGL)=5366.218 | | E(DIHE)=0.000 E(IMPR)=1945.989 E(VDW )=483.992 E(CDIH)=1371.026 | | E(NOE )=7351.586 E(PLAN)=210.182 | ------------------------------------------------------------------------------- NBONDS: found 13314 intra-atom interactions NBONDS: found 13306 intra-atom interactions NBONDS: found 13290 intra-atom interactions NBONDS: found 13339 intra-atom interactions NBONDS: found 13399 intra-atom interactions NBONDS: found 13406 intra-atom interactions NBONDS: found 13397 intra-atom interactions NBONDS: found 13391 intra-atom interactions NBONDS: found 13398 intra-atom interactions NBONDS: found 13428 intra-atom interactions NBONDS: found 13413 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13396 intra-atom interactions NBONDS: found 13395 intra-atom interactions NBONDS: found 13380 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13388 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13346 intra-atom interactions NBONDS: found 13323 intra-atom interactions NBONDS: found 13322 intra-atom interactions NBONDS: found 13345 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28816.500 E(kin)=8297.699 temperature=4111.858 | | Etotal =20518.801 grad(E)=123.166 E(BOND)=3054.914 E(ANGL)=5137.581 | | E(DIHE)=0.000 E(IMPR)=2401.118 E(VDW )=487.950 E(CDIH)=1311.179 | | E(NOE )=7913.041 E(PLAN)=213.019 | ------------------------------------------------------------------------------- NBONDS: found 13384 intra-atom interactions NBONDS: found 13401 intra-atom interactions NBONDS: found 13382 intra-atom interactions NBONDS: found 13381 intra-atom interactions NBONDS: found 13373 intra-atom interactions NBONDS: found 13360 intra-atom interactions NBONDS: found 13353 intra-atom interactions NBONDS: found 13379 intra-atom interactions NBONDS: found 13396 intra-atom interactions NBONDS: found 13368 intra-atom interactions NBONDS: found 13397 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13430 intra-atom interactions NBONDS: found 13436 intra-atom interactions NBONDS: found 13458 intra-atom interactions NBONDS: found 13450 intra-atom interactions NBONDS: found 13451 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13480 intra-atom interactions NBONDS: found 13490 intra-atom interactions NBONDS: found 13495 intra-atom interactions NBONDS: found 13507 intra-atom interactions NBONDS: found 13517 intra-atom interactions NBONDS: found 13490 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13500 intra-atom interactions NBONDS: found 13506 intra-atom interactions NBONDS: found 13481 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29812.399 E(kin)=8167.919 temperature=4047.547 | | Etotal =21644.480 grad(E)=142.895 E(BOND)=3091.599 E(ANGL)=5314.454 | | E(DIHE)=0.000 E(IMPR)=2806.842 E(VDW )=493.423 E(CDIH)=1349.784 | | E(NOE )=8368.967 E(PLAN)=219.412 | ------------------------------------------------------------------------------- NBONDS: found 13485 intra-atom interactions NBONDS: found 13502 intra-atom interactions NBONDS: found 13495 intra-atom interactions NBONDS: found 13522 intra-atom interactions NBONDS: found 13531 intra-atom interactions NBONDS: found 13553 intra-atom interactions NBONDS: found 13561 intra-atom interactions NBONDS: found 13565 intra-atom interactions NBONDS: found 13564 intra-atom interactions NBONDS: found 13548 intra-atom interactions NBONDS: found 13559 intra-atom interactions NBONDS: found 13556 intra-atom interactions NBONDS: found 13585 intra-atom interactions NBONDS: found 13614 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12318 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37564.554 E(kin)=7407.052 temperature=3670.505 | | Etotal =30157.503 grad(E)=230.937 E(BOND)=7338.718 E(ANGL)=9847.837 | | E(DIHE)=0.000 E(IMPR)=3454.068 E(VDW )=94.137 E(CDIH)=1377.735 | | E(NOE )=7824.511 E(PLAN)=220.497 | ------------------------------------------------------------------------------- NBONDS: found 12327 intra-atom interactions NBONDS: found 12344 intra-atom interactions NBONDS: found 12350 intra-atom interactions NBONDS: found 12332 intra-atom interactions NBONDS: found 12344 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12372 intra-atom interactions NBONDS: found 12369 intra-atom interactions NBONDS: found 12376 intra-atom interactions NBONDS: found 12345 intra-atom interactions NBONDS: found 12367 intra-atom interactions NBONDS: found 12391 intra-atom interactions NBONDS: found 12418 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12453 intra-atom interactions NBONDS: found 12460 intra-atom interactions NBONDS: found 12473 intra-atom interactions NBONDS: found 12490 intra-atom interactions NBONDS: found 12480 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31422.449 E(kin)=6739.340 temperature=3339.626 | | Etotal =24683.109 grad(E)=163.963 E(BOND)=3127.981 E(ANGL)=7244.454 | | E(DIHE)=0.000 E(IMPR)=2334.446 E(VDW )=98.507 E(CDIH)=1315.681 | | E(NOE )=10309.146 E(PLAN)=252.893 | ------------------------------------------------------------------------------- NBONDS: found 12487 intra-atom interactions NBONDS: found 12521 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12526 intra-atom interactions NBONDS: found 12580 intra-atom interactions NBONDS: found 12580 intra-atom interactions NBONDS: found 12577 intra-atom interactions NBONDS: found 12600 intra-atom interactions NBONDS: found 12620 intra-atom interactions NBONDS: found 12621 intra-atom interactions NBONDS: found 12660 intra-atom interactions NBONDS: found 12677 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12712 intra-atom interactions NBONDS: found 12688 intra-atom interactions NBONDS: found 12690 intra-atom interactions NBONDS: found 12690 intra-atom interactions NBONDS: found 12671 intra-atom interactions NBONDS: found 12718 intra-atom interactions NBONDS: found 12725 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31608.634 E(kin)=7367.773 temperature=3651.041 | | Etotal =24240.861 grad(E)=144.512 E(BOND)=3819.779 E(ANGL)=6812.844 | | E(DIHE)=0.000 E(IMPR)=2179.046 E(VDW )=100.558 E(CDIH)=1371.535 | | E(NOE )=9661.408 E(PLAN)=295.691 | ------------------------------------------------------------------------------- NBONDS: found 12735 intra-atom interactions NBONDS: found 12752 intra-atom interactions NBONDS: found 12726 intra-atom interactions NBONDS: found 12731 intra-atom interactions NBONDS: found 12728 intra-atom interactions NBONDS: found 12701 intra-atom interactions NBONDS: found 12712 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12703 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12696 intra-atom interactions NBONDS: found 12685 intra-atom interactions NBONDS: found 12697 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12708 intra-atom interactions NBONDS: found 12731 intra-atom interactions NBONDS: found 12771 intra-atom interactions NBONDS: found 12767 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30393.301 E(kin)=6382.168 temperature=3162.632 | | Etotal =24011.133 grad(E)=159.227 E(BOND)=3806.834 E(ANGL)=6763.282 | | E(DIHE)=0.000 E(IMPR)=2006.279 E(VDW )=100.180 E(CDIH)=1370.344 | | E(NOE )=9669.815 E(PLAN)=294.399 | ------------------------------------------------------------------------------- NBONDS: found 12735 intra-atom interactions NBONDS: found 12757 intra-atom interactions NBONDS: found 12775 intra-atom interactions NBONDS: found 12725 intra-atom interactions NBONDS: found 12725 intra-atom interactions NBONDS: found 12721 intra-atom interactions NBONDS: found 12725 intra-atom interactions NBONDS: found 12710 intra-atom interactions NBONDS: found 12713 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12767 intra-atom interactions NBONDS: found 12771 intra-atom interactions NBONDS: found 12762 intra-atom interactions NBONDS: found 12755 intra-atom interactions NBONDS: found 12760 intra-atom interactions NBONDS: found 12784 intra-atom interactions NBONDS: found 12796 intra-atom interactions NBONDS: found 12788 intra-atom interactions NBONDS: found 12801 intra-atom interactions NBONDS: found 12794 intra-atom interactions NBONDS: found 12778 intra-atom interactions NBONDS: found 12796 intra-atom interactions NBONDS: found 12830 intra-atom interactions NBONDS: found 12830 intra-atom interactions NBONDS: found 12838 intra-atom interactions NBONDS: found 12862 intra-atom interactions NBONDS: found 12856 intra-atom interactions NBONDS: found 12866 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=40912.615 E(kin)=12271.719 temperature=6081.152 | | Etotal =28640.897 grad(E)=204.671 E(BOND)=5716.253 E(ANGL)=7755.883 | | E(DIHE)=0.000 E(IMPR)=3152.944 E(VDW )=100.760 E(CDIH)=1405.588 | | E(NOE )=10262.156 E(PLAN)=247.314 | ------------------------------------------------------------------------------- NBONDS: found 12880 intra-atom interactions NBONDS: found 12870 intra-atom interactions NBONDS: found 12898 intra-atom interactions NBONDS: found 12901 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12937 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12947 intra-atom interactions NBONDS: found 12961 intra-atom interactions NBONDS: found 12965 intra-atom interactions NBONDS: found 12975 intra-atom interactions NBONDS: found 12986 intra-atom interactions NBONDS: found 13010 intra-atom interactions NBONDS: found 13017 intra-atom interactions NBONDS: found 13024 intra-atom interactions NBONDS: found 13047 intra-atom interactions NBONDS: found 13077 intra-atom interactions NBONDS: found 13066 intra-atom interactions NBONDS: found 13069 intra-atom interactions NBONDS: found 13065 intra-atom interactions NBONDS: found 13094 intra-atom interactions NBONDS: found 13110 intra-atom interactions NBONDS: found 13147 intra-atom interactions NBONDS: found 13140 intra-atom interactions NBONDS: found 13176 intra-atom interactions NBONDS: found 13193 intra-atom interactions NBONDS: found 13233 intra-atom interactions NBONDS: found 13225 intra-atom interactions NBONDS: found 13237 intra-atom interactions NBONDS: found 13235 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=33042.484 E(kin)=6712.097 temperature=3326.126 | | Etotal =26330.387 grad(E)=231.230 E(BOND)=4094.950 E(ANGL)=6798.927 | | E(DIHE)=0.000 E(IMPR)=3337.745 E(VDW )=106.747 E(CDIH)=1389.241 | | E(NOE )=10371.032 E(PLAN)=231.745 | ------------------------------------------------------------------------------- NBONDS: found 13214 intra-atom interactions NBONDS: found 13220 intra-atom interactions NBONDS: found 13220 intra-atom interactions NBONDS: found 13228 intra-atom interactions NBONDS: found 13236 intra-atom interactions NBONDS: found 13249 intra-atom interactions NBONDS: found 13261 intra-atom interactions NBONDS: found 13300 intra-atom interactions NBONDS: found 13286 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13295 intra-atom interactions NBONDS: found 13273 intra-atom interactions NBONDS: found 13265 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13259 intra-atom interactions NBONDS: found 13253 intra-atom interactions NBONDS: found 13221 intra-atom interactions NBONDS: found 13211 intra-atom interactions NBONDS: found 13202 intra-atom interactions NBONDS: found 13193 intra-atom interactions NBONDS: found 13173 intra-atom interactions NBONDS: found 13186 intra-atom interactions NBONDS: found 13206 intra-atom interactions NBONDS: found 13231 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30421.428 E(kin)=6339.356 temperature=3141.417 | | Etotal =24082.072 grad(E)=148.677 E(BOND)=3505.424 E(ANGL)=6867.933 | | E(DIHE)=0.000 E(IMPR)=2231.182 E(VDW )=104.223 E(CDIH)=1354.289 | | E(NOE )=9736.236 E(PLAN)=282.786 | ------------------------------------------------------------------------------- NBONDS: found 13260 intra-atom interactions NBONDS: found 13252 intra-atom interactions NBONDS: found 13256 intra-atom interactions NBONDS: found 13301 intra-atom interactions NBONDS: found 13307 intra-atom interactions NBONDS: found 13334 intra-atom interactions NBONDS: found 13383 intra-atom interactions NBONDS: found 13377 intra-atom interactions NBONDS: found 13401 intra-atom interactions NBONDS: found 13391 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13398 intra-atom interactions NBONDS: found 13398 intra-atom interactions NBONDS: found 13448 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13521 intra-atom interactions NBONDS: found 13524 intra-atom interactions NBONDS: found 13512 intra-atom interactions NBONDS: found 13535 intra-atom interactions NBONDS: found 13612 intra-atom interactions NBONDS: found 13629 intra-atom interactions NBONDS: found 13677 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29838.701 E(kin)=5896.315 temperature=2921.872 | | Etotal =23942.386 grad(E)=136.978 E(BOND)=3818.828 E(ANGL)=6586.254 | | E(DIHE)=0.000 E(IMPR)=2036.413 E(VDW )=104.298 E(CDIH)=1521.233 | | E(NOE )=9667.301 E(PLAN)=208.059 | ------------------------------------------------------------------------------- NBONDS: found 13676 intra-atom interactions NBONDS: found 13682 intra-atom interactions NBONDS: found 13687 intra-atom interactions NBONDS: found 13697 intra-atom interactions NBONDS: found 13694 intra-atom interactions NBONDS: found 13690 intra-atom interactions NBONDS: found 13670 intra-atom interactions NBONDS: found 13684 intra-atom interactions NBONDS: found 13676 intra-atom interactions NBONDS: found 13644 intra-atom interactions NBONDS: found 13653 intra-atom interactions NBONDS: found 13662 intra-atom interactions NBONDS: found 13659 intra-atom interactions NBONDS: found 13668 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13668 intra-atom interactions NBONDS: found 13670 intra-atom interactions NBONDS: found 13664 intra-atom interactions NBONDS: found 13670 intra-atom interactions NBONDS: found 13681 intra-atom interactions NBONDS: found 13675 intra-atom interactions NBONDS: found 13684 intra-atom interactions NBONDS: found 13693 intra-atom interactions NBONDS: found 13678 intra-atom interactions NBONDS: found 13699 intra-atom interactions NBONDS: found 13705 intra-atom interactions NBONDS: found 13720 intra-atom interactions NBONDS: found 13703 intra-atom interactions NBONDS: found 13722 intra-atom interactions NBONDS: found 13713 intra-atom interactions NBONDS: found 13711 intra-atom interactions NBONDS: found 13710 intra-atom interactions NBONDS: found 13720 intra-atom interactions NBONDS: found 13726 intra-atom interactions NBONDS: found 13713 intra-atom interactions NBONDS: found 13713 intra-atom interactions NBONDS: found 13730 intra-atom interactions NBONDS: found 13724 intra-atom interactions NBONDS: found 13732 intra-atom interactions NBONDS: found 13744 intra-atom interactions NBONDS: found 13715 intra-atom interactions NBONDS: found 13712 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=40180.803 E(kin)=10163.173 temperature=5036.279 | | Etotal =30017.630 grad(E)=201.095 E(BOND)=5058.228 E(ANGL)=7667.431 | | E(DIHE)=0.000 E(IMPR)=4662.314 E(VDW )=107.277 E(CDIH)=1400.284 | | E(NOE )=10935.955 E(PLAN)=186.140 | ------------------------------------------------------------------------------- NBONDS: found 13723 intra-atom interactions NBONDS: found 13762 intra-atom interactions NBONDS: found 13792 intra-atom interactions NBONDS: found 13788 intra-atom interactions NBONDS: found 13786 intra-atom interactions NBONDS: found 13804 intra-atom interactions NBONDS: found 13795 intra-atom interactions NBONDS: found 13809 intra-atom interactions NBONDS: found 13795 intra-atom interactions NBONDS: found 13782 intra-atom interactions NBONDS: found 13771 intra-atom interactions NBONDS: found 13761 intra-atom interactions NBONDS: found 13740 intra-atom interactions NBONDS: found 13715 intra-atom interactions NBONDS: found 13708 intra-atom interactions NBONDS: found 13713 intra-atom interactions NBONDS: found 13700 intra-atom interactions NBONDS: found 13669 intra-atom interactions NBONDS: found 13677 intra-atom interactions NBONDS: found 13667 intra-atom interactions NBONDS: found 13657 intra-atom interactions NBONDS: found 13649 intra-atom interactions NBONDS: found 13653 intra-atom interactions NBONDS: found 13668 intra-atom interactions NBONDS: found 13689 intra-atom interactions NBONDS: found 13677 intra-atom interactions NBONDS: found 13675 intra-atom interactions NBONDS: found 13682 intra-atom interactions NBONDS: found 13687 intra-atom interactions NBONDS: found 13691 intra-atom interactions NBONDS: found 13707 intra-atom interactions NBONDS: found 13709 intra-atom interactions NBONDS: found 13724 intra-atom interactions NBONDS: found 13725 intra-atom interactions NBONDS: found 13738 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13744 intra-atom interactions NBONDS: found 13749 intra-atom interactions NBONDS: found 13752 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=43976.571 E(kin)=9973.647 temperature=4942.361 | | Etotal =34002.924 grad(E)=270.699 E(BOND)=9128.638 E(ANGL)=7945.452 | | E(DIHE)=0.000 E(IMPR)=5387.102 E(VDW )=106.789 E(CDIH)=1327.818 | | E(NOE )=9856.592 E(PLAN)=250.533 | ------------------------------------------------------------------------------- NBONDS: found 13755 intra-atom interactions NBONDS: found 13760 intra-atom interactions NBONDS: found 13759 intra-atom interactions NBONDS: found 13769 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13811 intra-atom interactions NBONDS: found 13823 intra-atom interactions NBONDS: found 13813 intra-atom interactions NBONDS: found 13784 intra-atom interactions NBONDS: found 13766 intra-atom interactions NBONDS: found 13761 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13779 intra-atom interactions NBONDS: found 13804 intra-atom interactions NBONDS: found 13812 intra-atom interactions NBONDS: found 13818 intra-atom interactions NBONDS: found 13844 intra-atom interactions NBONDS: found 13834 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13830 intra-atom interactions NBONDS: found 13845 intra-atom interactions NBONDS: found 13835 intra-atom interactions NBONDS: found 13855 intra-atom interactions NBONDS: found 13872 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13899 intra-atom interactions NBONDS: found 13933 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13931 intra-atom interactions NBONDS: found 13938 intra-atom interactions NBONDS: found 13957 intra-atom interactions NBONDS: found 13959 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 13948 intra-atom interactions NBONDS: found 13944 intra-atom interactions NBONDS: found 13945 intra-atom interactions NBONDS: found 13958 intra-atom interactions NBONDS: found 13955 intra-atom interactions NBONDS: found 13963 intra-atom interactions NBONDS: found 13968 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=39151.032 E(kin)=10131.186 temperature=5020.428 | | Etotal =29019.846 grad(E)=176.204 E(BOND)=5907.984 E(ANGL)=7222.490 | | E(DIHE)=0.000 E(IMPR)=3634.720 E(VDW )=109.607 E(CDIH)=1341.916 | | E(NOE )=10434.791 E(PLAN)=368.337 | ------------------------------------------------------------------------------- NBONDS: found 13981 intra-atom interactions NBONDS: found 13970 intra-atom interactions NBONDS: found 13972 intra-atom interactions NBONDS: found 13983 intra-atom interactions NBONDS: found 13997 intra-atom interactions NBONDS: found 13987 intra-atom interactions NBONDS: found 13978 intra-atom interactions NBONDS: found 13989 intra-atom interactions NBONDS: found 13980 intra-atom interactions NBONDS: found 13977 intra-atom interactions NBONDS: found 13980 intra-atom interactions NBONDS: found 13977 intra-atom interactions NBONDS: found 13996 intra-atom interactions NBONDS: found 14023 intra-atom interactions NBONDS: found 14006 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 14014 intra-atom interactions NBONDS: found 13996 intra-atom interactions NBONDS: found 13962 intra-atom interactions NBONDS: found 13969 intra-atom interactions NBONDS: found 13959 intra-atom interactions NBONDS: found 13958 intra-atom interactions NBONDS: found 13955 intra-atom interactions NBONDS: found 13968 intra-atom interactions NBONDS: found 13978 intra-atom interactions NBONDS: found 13970 intra-atom interactions NBONDS: found 13958 intra-atom interactions NBONDS: found 13951 intra-atom interactions NBONDS: found 13934 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13930 intra-atom interactions NBONDS: found 13944 intra-atom interactions NBONDS: found 13942 intra-atom interactions NBONDS: found 13980 intra-atom interactions NBONDS: found 13992 intra-atom interactions NBONDS: found 13989 intra-atom interactions NBONDS: found 14003 intra-atom interactions NBONDS: found 14039 intra-atom interactions NBONDS: found 14050 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14087 intra-atom interactions NBONDS: found 14082 intra-atom interactions NBONDS: found 14088 intra-atom interactions NBONDS: found 14085 intra-atom interactions NBONDS: found 14076 intra-atom interactions NBONDS: found 14072 intra-atom interactions NBONDS: found 14083 intra-atom interactions NBONDS: found 14095 intra-atom interactions NBONDS: found 14088 intra-atom interactions NBONDS: found 14115 intra-atom interactions NBONDS: found 14114 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=59317.198 E(kin)=21878.755 temperature=10841.842 | | Etotal =37438.443 grad(E)=278.268 E(BOND)=10093.981 E(ANGL)=9585.605 | | E(DIHE)=0.000 E(IMPR)=5023.527 E(VDW )=112.851 E(CDIH)=1416.161 | | E(NOE )=10951.799 E(PLAN)=254.518 | ------------------------------------------------------------------------------- NBONDS: found 14121 intra-atom interactions NBONDS: found 14172 intra-atom interactions NBONDS: found 14172 intra-atom interactions NBONDS: found 14179 intra-atom interactions NBONDS: found 14158 intra-atom interactions NBONDS: found 14145 intra-atom interactions NBONDS: found 14141 intra-atom interactions NBONDS: found 14164 intra-atom interactions NBONDS: found 14177 intra-atom interactions NBONDS: found 14113 intra-atom interactions NBONDS: found 14109 intra-atom interactions NBONDS: found 14104 intra-atom interactions NBONDS: found 14101 intra-atom interactions NBONDS: found 14121 intra-atom interactions NBONDS: found 14101 intra-atom interactions NBONDS: found 14100 intra-atom interactions NBONDS: found 14112 intra-atom interactions NBONDS: found 14097 intra-atom interactions NBONDS: found 14071 intra-atom interactions NBONDS: found 14079 intra-atom interactions NBONDS: found 14106 intra-atom interactions NBONDS: found 14102 intra-atom interactions NBONDS: found 14089 intra-atom interactions NBONDS: found 14091 intra-atom interactions NBONDS: found 14085 intra-atom interactions NBONDS: found 14093 intra-atom interactions NBONDS: found 14111 intra-atom interactions NBONDS: found 14110 intra-atom interactions NBONDS: found 14088 intra-atom interactions NBONDS: found 14102 intra-atom interactions NBONDS: found 14106 intra-atom interactions NBONDS: found 14101 intra-atom interactions NBONDS: found 14081 intra-atom interactions NBONDS: found 14057 intra-atom interactions NBONDS: found 14041 intra-atom interactions NBONDS: found 14024 intra-atom interactions NBONDS: found 14026 intra-atom interactions NBONDS: found 14031 intra-atom interactions NBONDS: found 14008 intra-atom interactions NBONDS: found 13999 intra-atom interactions NBONDS: found 13976 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=38319.781 E(kin)=11029.810 temperature=5465.734 | | Etotal =27289.971 grad(E)=176.270 E(BOND)=5693.964 E(ANGL)=7058.691 | | E(DIHE)=0.000 E(IMPR)=2692.515 E(VDW )=110.656 E(CDIH)=1352.775 | | E(NOE )=10170.733 E(PLAN)=210.636 | ------------------------------------------------------------------------------- NBONDS: found 13952 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13943 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 13943 intra-atom interactions NBONDS: found 13948 intra-atom interactions NBONDS: found 13958 intra-atom interactions NBONDS: found 13982 intra-atom interactions NBONDS: found 13969 intra-atom interactions NBONDS: found 13992 intra-atom interactions NBONDS: found 13974 intra-atom interactions NBONDS: found 13966 intra-atom interactions NBONDS: found 13965 intra-atom interactions NBONDS: found 13933 intra-atom interactions NBONDS: found 13933 intra-atom interactions NBONDS: found 13926 intra-atom interactions NBONDS: found 13893 intra-atom interactions NBONDS: found 13902 intra-atom interactions NBONDS: found 13878 intra-atom interactions NBONDS: found 13858 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13867 intra-atom interactions NBONDS: found 13842 intra-atom interactions NBONDS: found 13825 intra-atom interactions NBONDS: found 13843 intra-atom interactions NBONDS: found 13861 intra-atom interactions NBONDS: found 13843 intra-atom interactions NBONDS: found 13881 intra-atom interactions NBONDS: found 13874 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=31117.808 E(kin)=7299.398 temperature=3617.158 | | Etotal =23818.409 grad(E)=136.369 E(BOND)=2949.755 E(ANGL)=7137.772 | | E(DIHE)=0.000 E(IMPR)=1840.129 E(VDW )=107.515 E(CDIH)=1427.366 | | E(NOE )=10187.879 E(PLAN)=167.994 | ------------------------------------------------------------------------------- NBONDS: found 13876 intra-atom interactions NBONDS: found 13855 intra-atom interactions NBONDS: found 13857 intra-atom interactions NBONDS: found 13830 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13827 intra-atom interactions NBONDS: found 13828 intra-atom interactions NBONDS: found 13825 intra-atom interactions NBONDS: found 13784 intra-atom interactions NBONDS: found 13767 intra-atom interactions NBONDS: found 13788 intra-atom interactions NBONDS: found 13777 intra-atom interactions NBONDS: found 13778 intra-atom interactions NBONDS: found 13789 intra-atom interactions NBONDS: found 13783 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13771 intra-atom interactions NBONDS: found 13772 intra-atom interactions NBONDS: found 13760 intra-atom interactions NBONDS: found 13754 intra-atom interactions NBONDS: found 13756 intra-atom interactions NBONDS: found 13759 intra-atom interactions NBONDS: found 13775 intra-atom interactions NBONDS: found 13761 intra-atom interactions NBONDS: found 13780 intra-atom interactions NBONDS: found 13786 intra-atom interactions NBONDS: found 13794 intra-atom interactions NBONDS: found 13796 intra-atom interactions NBONDS: found 13815 intra-atom interactions NBONDS: found 13820 intra-atom interactions NBONDS: found 13842 intra-atom interactions NBONDS: found 13867 intra-atom interactions NBONDS: found 13902 intra-atom interactions NBONDS: found 13923 intra-atom interactions NBONDS: found 13956 intra-atom interactions NBONDS: found 13983 intra-atom interactions NBONDS: found 14014 intra-atom interactions NBONDS: found 14003 intra-atom interactions NBONDS: found 14009 intra-atom interactions NBONDS: found 14019 intra-atom interactions NBONDS: found 14021 intra-atom interactions NBONDS: found 14014 intra-atom interactions NBONDS: found 14031 intra-atom interactions NBONDS: found 14033 intra-atom interactions NBONDS: found 14029 intra-atom interactions NBONDS: found 14030 intra-atom interactions NBONDS: found 14031 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=41767.903 E(kin)=10748.041 temperature=5326.106 | | Etotal =31019.862 grad(E)=191.394 E(BOND)=7135.063 E(ANGL)=7532.747 | | E(DIHE)=0.000 E(IMPR)=3221.038 E(VDW )=110.792 E(CDIH)=1407.641 | | E(NOE )=11373.290 E(PLAN)=239.292 | ------------------------------------------------------------------------------- NBONDS: found 14033 intra-atom interactions NBONDS: found 14064 intra-atom interactions NBONDS: found 14053 intra-atom interactions NBONDS: found 14085 intra-atom interactions NBONDS: found 14090 intra-atom interactions NBONDS: found 14129 intra-atom interactions NBONDS: found 14145 intra-atom interactions NBONDS: found 14139 intra-atom interactions NBONDS: found 14146 intra-atom interactions NBONDS: found 14132 intra-atom interactions NBONDS: found 14138 intra-atom interactions NBONDS: found 14126 intra-atom interactions NBONDS: found 14122 intra-atom interactions NBONDS: found 14147 intra-atom interactions NBONDS: found 14146 intra-atom interactions NBONDS: found 14133 intra-atom interactions NBONDS: found 14158 intra-atom interactions NBONDS: found 14194 intra-atom interactions NBONDS: found 14181 intra-atom interactions NBONDS: found 14195 intra-atom interactions NBONDS: found 14242 intra-atom interactions NBONDS: found 14237 intra-atom interactions NBONDS: found 14231 intra-atom interactions NBONDS: found 14247 intra-atom interactions NBONDS: found 14274 intra-atom interactions NBONDS: found 14272 intra-atom interactions NBONDS: found 14253 intra-atom interactions NBONDS: found 14234 intra-atom interactions NBONDS: found 14217 intra-atom interactions NBONDS: found 14203 intra-atom interactions NBONDS: found 14207 intra-atom interactions NBONDS: found 14202 intra-atom interactions NBONDS: found 14205 intra-atom interactions NBONDS: found 14198 intra-atom interactions NBONDS: found 14196 intra-atom interactions NBONDS: found 14177 intra-atom interactions NBONDS: found 14173 intra-atom interactions NBONDS: found 14158 intra-atom interactions NBONDS: found 14197 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=38005.810 E(kin)=12184.903 temperature=6038.131 | | Etotal =25820.907 grad(E)=160.504 E(BOND)=3656.842 E(ANGL)=7646.902 | | E(DIHE)=0.000 E(IMPR)=2589.936 E(VDW )=111.508 E(CDIH)=1384.420 | | E(NOE )=10258.292 E(PLAN)=173.007 | ------------------------------------------------------------------------------- NBONDS: found 14183 intra-atom interactions NBONDS: found 14159 intra-atom interactions NBONDS: found 14157 intra-atom interactions NBONDS: found 14151 intra-atom interactions NBONDS: found 14126 intra-atom interactions NBONDS: found 14107 intra-atom interactions NBONDS: found 14079 intra-atom interactions NBONDS: found 14060 intra-atom interactions NBONDS: found 14094 intra-atom interactions NBONDS: found 14096 intra-atom interactions NBONDS: found 14087 intra-atom interactions NBONDS: found 14101 intra-atom interactions NBONDS: found 14101 intra-atom interactions NBONDS: found 14134 intra-atom interactions NBONDS: found 14158 intra-atom interactions NBONDS: found 14167 intra-atom interactions NBONDS: found 14172 intra-atom interactions NBONDS: found 14194 intra-atom interactions NBONDS: found 14194 intra-atom interactions NBONDS: found 14192 intra-atom interactions NBONDS: found 14217 intra-atom interactions NBONDS: found 14225 intra-atom interactions NBONDS: found 14250 intra-atom interactions NBONDS: found 14244 intra-atom interactions NBONDS: found 14233 intra-atom interactions NBONDS: found 14240 intra-atom interactions NBONDS: found 14263 intra-atom interactions NBONDS: found 14272 intra-atom interactions NBONDS: found 14287 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=31746.894 E(kin)=6492.064 temperature=3217.090 | | Etotal =25254.830 grad(E)=167.630 E(BOND)=3691.742 E(ANGL)=7041.294 | | E(DIHE)=0.000 E(IMPR)=2739.643 E(VDW )=110.112 E(CDIH)=1400.299 | | E(NOE )=10117.658 E(PLAN)=154.083 | ------------------------------------------------------------------------------- NBONDS: found 14299 intra-atom interactions NBONDS: found 14300 intra-atom interactions NBONDS: found 14299 intra-atom interactions NBONDS: found 14296 intra-atom interactions NBONDS: found 14272 intra-atom interactions NBONDS: found 14282 intra-atom interactions NBONDS: found 14271 intra-atom interactions NBONDS: found 14271 intra-atom interactions NBONDS: found 14268 intra-atom interactions NBONDS: found 14273 intra-atom interactions NBONDS: found 14301 intra-atom interactions NBONDS: found 14303 intra-atom interactions NBONDS: found 14290 intra-atom interactions NBONDS: found 14306 intra-atom interactions NBONDS: found 14320 intra-atom interactions NBONDS: found 14346 intra-atom interactions NBONDS: found 14395 intra-atom interactions NBONDS: found 14402 intra-atom interactions NBONDS: found 14449 intra-atom interactions NBONDS: found 14468 intra-atom interactions NBONDS: found 14514 intra-atom interactions NBONDS: found 14541 intra-atom interactions NBONDS: found 14574 intra-atom interactions NBONDS: found 14595 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29772.901 E(kin)=6674.322 temperature=3307.407 | | Etotal =23098.579 grad(E)=125.723 E(BOND)=2911.752 E(ANGL)=6755.252 | | E(DIHE)=0.000 E(IMPR)=1549.750 E(VDW )=114.717 E(CDIH)=1426.974 | | E(NOE )=10105.205 E(PLAN)=234.929 | ------------------------------------------------------------------------------- NBONDS: found 14593 intra-atom interactions NBONDS: found 14610 intra-atom interactions NBONDS: found 14609 intra-atom interactions NBONDS: found 14598 intra-atom interactions NBONDS: found 14604 intra-atom interactions NBONDS: found 14609 intra-atom interactions NBONDS: found 14631 intra-atom interactions NBONDS: found 14649 intra-atom interactions NBONDS: found 14665 intra-atom interactions NBONDS: found 14695 intra-atom interactions NBONDS: found 14723 intra-atom interactions NBONDS: found 14771 intra-atom interactions NBONDS: found 14789 intra-atom interactions NBONDS: found 14794 intra-atom interactions NBONDS: found 14831 intra-atom interactions NBONDS: found 14913 intra-atom interactions NBONDS: found 14931 intra-atom interactions NBONDS: found 14937 intra-atom interactions NBONDS: found 14954 intra-atom interactions NBONDS: found 15008 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=29503.012 E(kin)=7074.079 temperature=3505.503 | | Etotal =22428.933 grad(E)=122.648 E(BOND)=2780.908 E(ANGL)=5912.926 | | E(DIHE)=0.000 E(IMPR)=2050.075 E(VDW )=125.578 E(CDIH)=1440.674 | | E(NOE )=9906.346 E(PLAN)=212.427 | ------------------------------------------------------------------------------- NBONDS: found 15044 intra-atom interactions NBONDS: found 15074 intra-atom interactions NBONDS: found 15109 intra-atom interactions NBONDS: found 15099 intra-atom interactions NBONDS: found 15107 intra-atom interactions NBONDS: found 15148 intra-atom interactions NBONDS: found 15155 intra-atom interactions NBONDS: found 15157 intra-atom interactions NBONDS: found 15178 intra-atom interactions NBONDS: found 15133 intra-atom interactions NBONDS: found 15091 intra-atom interactions NBONDS: found 15076 intra-atom interactions NBONDS: found 15098 intra-atom interactions NBONDS: found 15112 intra-atom interactions NBONDS: found 15186 intra-atom interactions NBONDS: found 15246 intra-atom interactions NBONDS: found 15282 intra-atom interactions NBONDS: found 15277 intra-atom interactions NBONDS: found 15273 intra-atom interactions NBONDS: found 15293 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=38323.424 E(kin)=6748.075 temperature=3343.955 | | Etotal =31575.349 grad(E)=246.935 E(BOND)=10921.257 E(ANGL)=6951.701 | | E(DIHE)=0.000 E(IMPR)=2038.917 E(VDW )=130.955 E(CDIH)=1445.211 | | E(NOE )=9894.250 E(PLAN)=193.059 | ------------------------------------------------------------------------------- NBONDS: found 15294 intra-atom interactions NBONDS: found 15275 intra-atom interactions NBONDS: found 15298 intra-atom interactions NBONDS: found 15340 intra-atom interactions NBONDS: found 15332 intra-atom interactions NBONDS: found 15353 intra-atom interactions NBONDS: found 15408 intra-atom interactions NBONDS: found 15424 intra-atom interactions NBONDS: found 15422 intra-atom interactions NBONDS: found 15433 intra-atom interactions NBONDS: found 15453 intra-atom interactions NBONDS: found 15482 intra-atom interactions NBONDS: found 15491 intra-atom interactions NBONDS: found 15523 intra-atom interactions NBONDS: found 15512 intra-atom interactions NBONDS: found 15550 intra-atom interactions NBONDS: found 15556 intra-atom interactions NBONDS: found 15583 intra-atom interactions NBONDS: found 15620 intra-atom interactions NBONDS: found 15626 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15635 intra-atom interactions NBONDS: found 15625 intra-atom interactions NBONDS: found 15622 intra-atom interactions NBONDS: found 15643 intra-atom interactions NBONDS: found 15644 intra-atom interactions NBONDS: found 15630 intra-atom interactions NBONDS: found 15586 intra-atom interactions NBONDS: found 15574 intra-atom interactions NBONDS: found 15575 intra-atom interactions NBONDS: found 15562 intra-atom interactions NBONDS: found 15554 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=32605.299 E(kin)=8816.678 temperature=4369.034 | | Etotal =23788.621 grad(E)=146.480 E(BOND)=3812.253 E(ANGL)=6569.581 | | E(DIHE)=0.000 E(IMPR)=1836.122 E(VDW )=136.224 E(CDIH)=1448.537 | | E(NOE )=9784.368 E(PLAN)=201.536 | ------------------------------------------------------------------------------- NBONDS: found 15571 intra-atom interactions NBONDS: found 15595 intra-atom interactions NBONDS: found 15608 intra-atom interactions NBONDS: found 15624 intra-atom interactions NBONDS: found 15604 intra-atom interactions NBONDS: found 15609 intra-atom interactions NBONDS: found 15638 intra-atom interactions NBONDS: found 15676 intra-atom interactions NBONDS: found 15722 intra-atom interactions NBONDS: found 15732 intra-atom interactions NBONDS: found 15762 intra-atom interactions NBONDS: found 15764 intra-atom interactions NBONDS: found 15767 intra-atom interactions NBONDS: found 15788 intra-atom interactions NBONDS: found 15767 intra-atom interactions NBONDS: found 15742 intra-atom interactions NBONDS: found 15754 intra-atom interactions NBONDS: found 15741 intra-atom interactions NBONDS: found 15742 intra-atom interactions NBONDS: found 15741 intra-atom interactions NBONDS: found 15754 intra-atom interactions NBONDS: found 15789 intra-atom interactions NBONDS: found 15792 intra-atom interactions NBONDS: found 15801 intra-atom interactions NBONDS: found 15807 intra-atom interactions NBONDS: found 15802 intra-atom interactions NBONDS: found 15819 intra-atom interactions NBONDS: found 15812 intra-atom interactions NBONDS: found 15850 intra-atom interactions NBONDS: found 15861 intra-atom interactions NBONDS: found 15844 intra-atom interactions NBONDS: found 15858 intra-atom interactions NBONDS: found 15882 intra-atom interactions NBONDS: found 15879 intra-atom interactions NBONDS: found 15878 intra-atom interactions NBONDS: found 15879 intra-atom interactions NBONDS: found 15874 intra-atom interactions NBONDS: found 15884 intra-atom interactions NBONDS: found 15890 intra-atom interactions NBONDS: found 15917 intra-atom interactions NBONDS: found 15907 intra-atom interactions NBONDS: found 15904 intra-atom interactions NBONDS: found 15902 intra-atom interactions NBONDS: found 15929 intra-atom interactions NBONDS: found 15924 intra-atom interactions NBONDS: found 15912 intra-atom interactions NBONDS: found 15907 intra-atom interactions NBONDS: found 15912 intra-atom interactions NBONDS: found 15929 intra-atom interactions NBONDS: found 15951 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=52279.781 E(kin)=15404.905 temperature=7633.777 | | Etotal =36874.876 grad(E)=268.838 E(BOND)=7613.000 E(ANGL)=10988.860 | | E(DIHE)=0.000 E(IMPR)=4202.340 E(VDW )=143.755 E(CDIH)=1470.556 | | E(NOE )=12263.999 E(PLAN)=192.365 | ------------------------------------------------------------------------------- NBONDS: found 15939 intra-atom interactions NBONDS: found 15919 intra-atom interactions NBONDS: found 15928 intra-atom interactions NBONDS: found 15948 intra-atom interactions NBONDS: found 15972 intra-atom interactions NBONDS: found 15941 intra-atom interactions NBONDS: found 15911 intra-atom interactions NBONDS: found 15912 intra-atom interactions NBONDS: found 15920 intra-atom interactions NBONDS: found 15928 intra-atom interactions NBONDS: found 15956 intra-atom interactions NBONDS: found 15964 intra-atom interactions NBONDS: found 15949 intra-atom interactions NBONDS: found 15965 intra-atom interactions NBONDS: found 15957 intra-atom interactions NBONDS: found 15957 intra-atom interactions NBONDS: found 15943 intra-atom interactions NBONDS: found 15937 intra-atom interactions NBONDS: found 15927 intra-atom interactions NBONDS: found 15912 intra-atom interactions NBONDS: found 15900 intra-atom interactions NBONDS: found 15900 intra-atom interactions NBONDS: found 15932 intra-atom interactions NBONDS: found 15917 intra-atom interactions NBONDS: found 15921 intra-atom interactions NBONDS: found 15946 intra-atom interactions NBONDS: found 15965 intra-atom interactions NBONDS: found 15973 intra-atom interactions NBONDS: found 16000 intra-atom interactions NBONDS: found 16011 intra-atom interactions NBONDS: found 16020 intra-atom interactions NBONDS: found 16007 intra-atom interactions NBONDS: found 16015 intra-atom interactions NBONDS: found 16050 intra-atom interactions NBONDS: found 16041 intra-atom interactions NBONDS: found 16079 intra-atom interactions NBONDS: found 16083 intra-atom interactions NBONDS: found 16090 intra-atom interactions NBONDS: found 16105 intra-atom interactions NBONDS: found 16109 intra-atom interactions NBONDS: found 16112 intra-atom interactions NBONDS: found 16109 intra-atom interactions NBONDS: found 16092 intra-atom interactions NBONDS: found 16094 intra-atom interactions NBONDS: found 16079 intra-atom interactions NBONDS: found 16079 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=62549.744 E(kin)=20685.340 temperature=10250.454 | | Etotal =41864.404 grad(E)=286.451 E(BOND)=9564.015 E(ANGL)=13648.174 | | E(DIHE)=0.000 E(IMPR)=5869.133 E(VDW )=146.271 E(CDIH)=1522.832 | | E(NOE )=10814.333 E(PLAN)=299.645 | ------------------------------------------------------------------------------- NBONDS: found 16082 intra-atom interactions NBONDS: found 16049 intra-atom interactions NBONDS: found 16051 intra-atom interactions NBONDS: found 16017 intra-atom interactions NBONDS: found 16017 intra-atom interactions NBONDS: found 16013 intra-atom interactions NBONDS: found 15996 intra-atom interactions NBONDS: found 15964 intra-atom interactions NBONDS: found 15968 intra-atom interactions NBONDS: found 15937 intra-atom interactions NBONDS: found 15939 intra-atom interactions NBONDS: found 15928 intra-atom interactions NBONDS: found 15927 intra-atom interactions NBONDS: found 15950 intra-atom interactions NBONDS: found 15963 intra-atom interactions NBONDS: found 15961 intra-atom interactions NBONDS: found 15948 intra-atom interactions NBONDS: found 15961 intra-atom interactions NBONDS: found 15951 intra-atom interactions NBONDS: found 15982 intra-atom interactions NBONDS: found 15990 intra-atom interactions NBONDS: found 15997 intra-atom interactions NBONDS: found 16013 intra-atom interactions NBONDS: found 15999 intra-atom interactions NBONDS: found 15996 intra-atom interactions NBONDS: found 16014 intra-atom interactions NBONDS: found 15980 intra-atom interactions NBONDS: found 15937 intra-atom interactions NBONDS: found 15964 intra-atom interactions NBONDS: found 15938 intra-atom interactions NBONDS: found 15899 intra-atom interactions NBONDS: found 15896 intra-atom interactions NBONDS: found 15864 intra-atom interactions NBONDS: found 15855 intra-atom interactions NBONDS: found 15859 intra-atom interactions NBONDS: found 15847 intra-atom interactions NBONDS: found 15841 intra-atom interactions NBONDS: found 15868 intra-atom interactions NBONDS: found 15843 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=37483.480 E(kin)=10661.936 temperature=5283.437 | | Etotal =26821.545 grad(E)=259.840 E(BOND)=3067.290 E(ANGL)=7358.554 | | E(DIHE)=0.000 E(IMPR)=4182.280 E(VDW )=141.210 E(CDIH)=1415.342 | | E(NOE )=10436.747 E(PLAN)=220.122 | ------------------------------------------------------------------------------- NBONDS: found 15854 intra-atom interactions NBONDS: found 15855 intra-atom interactions NBONDS: found 15856 intra-atom interactions NBONDS: found 15895 intra-atom interactions NBONDS: found 15892 intra-atom interactions NBONDS: found 15906 intra-atom interactions NBONDS: found 15928 intra-atom interactions NBONDS: found 15941 intra-atom interactions NBONDS: found 15925 intra-atom interactions NBONDS: found 15905 intra-atom interactions NBONDS: found 15894 intra-atom interactions NBONDS: found 15873 intra-atom interactions NBONDS: found 15876 intra-atom interactions NBONDS: found 15841 intra-atom interactions NBONDS: found 15813 intra-atom interactions NBONDS: found 15784 intra-atom interactions NBONDS: found 15754 intra-atom interactions NBONDS: found 15734 intra-atom interactions NBONDS: found 15722 intra-atom interactions NBONDS: found 15716 intra-atom interactions NBONDS: found 15701 intra-atom interactions NBONDS: found 15720 intra-atom interactions NBONDS: found 15729 intra-atom interactions NBONDS: found 15699 intra-atom interactions NBONDS: found 15651 intra-atom interactions NBONDS: found 15639 intra-atom interactions NBONDS: found 15677 intra-atom interactions NBONDS: found 15668 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=35517.902 E(kin)=10501.891 temperature=5204.128 | | Etotal =25016.011 grad(E)=177.523 E(BOND)=3625.559 E(ANGL)=6522.791 | | E(DIHE)=0.000 E(IMPR)=3082.593 E(VDW )=139.106 E(CDIH)=1480.413 | | E(NOE )=9950.281 E(PLAN)=215.268 | ------------------------------------------------------------------------------- NBONDS: found 15669 intra-atom interactions NBONDS: found 15650 intra-atom interactions NBONDS: found 15642 intra-atom interactions NBONDS: found 15629 intra-atom interactions NBONDS: found 15631 intra-atom interactions NBONDS: found 15605 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15560 intra-atom interactions NBONDS: found 15563 intra-atom interactions NBONDS: found 15564 intra-atom interactions NBONDS: found 15542 intra-atom interactions NBONDS: found 15558 intra-atom interactions NBONDS: found 15548 intra-atom interactions NBONDS: found 15548 intra-atom interactions NBONDS: found 15579 intra-atom interactions NBONDS: found 15586 intra-atom interactions NBONDS: found 15608 intra-atom interactions NBONDS: found 15670 intra-atom interactions NBONDS: found 15708 intra-atom interactions NBONDS: found 15743 intra-atom interactions NBONDS: found 15758 intra-atom interactions NBONDS: found 15752 intra-atom interactions NBONDS: found 15751 intra-atom interactions NBONDS: found 15801 intra-atom interactions NBONDS: found 15837 intra-atom interactions NBONDS: found 15898 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=30103.222 E(kin)=5890.437 temperature=2918.959 | | Etotal =24212.786 grad(E)=160.785 E(BOND)=3054.267 E(ANGL)=7262.805 | | E(DIHE)=0.000 E(IMPR)=2495.764 E(VDW )=146.959 E(CDIH)=1456.436 | | E(NOE )=9586.179 E(PLAN)=210.376 | ------------------------------------------------------------------------------- NBONDS: found 15927 intra-atom interactions NBONDS: found 15976 intra-atom interactions NBONDS: found 15969 intra-atom interactions NBONDS: found 15977 intra-atom interactions NBONDS: found 15949 intra-atom interactions NBONDS: found 15911 intra-atom interactions NBONDS: found 15922 intra-atom interactions NBONDS: found 15880 intra-atom interactions NBONDS: found 15875 intra-atom interactions NBONDS: found 15915 intra-atom interactions NBONDS: found 15946 intra-atom interactions NBONDS: found 15938 intra-atom interactions NBONDS: found 15977 intra-atom interactions NBONDS: found 15982 intra-atom interactions NBONDS: found 16022 intra-atom interactions NBONDS: found 16051 intra-atom interactions NBONDS: found 16103 intra-atom interactions NBONDS: found 16154 intra-atom interactions NBONDS: found 16166 intra-atom interactions NBONDS: found 16177 intra-atom interactions NBONDS: found 16157 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=29155.813 E(kin)=6097.580 temperature=3021.607 | | Etotal =23058.233 grad(E)=158.224 E(BOND)=2987.443 E(ANGL)=6347.578 | | E(DIHE)=0.000 E(IMPR)=1501.616 E(VDW )=153.998 E(CDIH)=1448.815 | | E(NOE )=10391.732 E(PLAN)=227.051 | ------------------------------------------------------------------------------- NBONDS: found 16127 intra-atom interactions NBONDS: found 16137 intra-atom interactions NBONDS: found 16078 intra-atom interactions NBONDS: found 16059 intra-atom interactions NBONDS: found 16056 intra-atom interactions NBONDS: found 16069 intra-atom interactions NBONDS: found 16100 intra-atom interactions NBONDS: found 16081 intra-atom interactions NBONDS: found 16101 intra-atom interactions NBONDS: found 16107 intra-atom interactions NBONDS: found 16093 intra-atom interactions NBONDS: found 16120 intra-atom interactions NBONDS: found 16142 intra-atom interactions NBONDS: found 16161 intra-atom interactions NBONDS: found 16150 intra-atom interactions NBONDS: found 16156 intra-atom interactions NBONDS: found 16163 intra-atom interactions NBONDS: found 16166 intra-atom interactions NBONDS: found 16121 intra-atom interactions NBONDS: found 16106 intra-atom interactions NBONDS: found 16084 intra-atom interactions NBONDS: found 16078 intra-atom interactions NBONDS: found 16079 intra-atom interactions NBONDS: found 16085 intra-atom interactions NBONDS: found 16054 intra-atom interactions NBONDS: found 16061 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=30486.525 E(kin)=7421.242 temperature=3677.537 | | Etotal =23065.284 grad(E)=136.661 E(BOND)=3784.861 E(ANGL)=6431.700 | | E(DIHE)=0.000 E(IMPR)=1526.053 E(VDW )=150.248 E(CDIH)=1516.541 | | E(NOE )=9423.198 E(PLAN)=232.683 | ------------------------------------------------------------------------------- NBONDS: found 16055 intra-atom interactions NBONDS: found 16053 intra-atom interactions NBONDS: found 16043 intra-atom interactions NBONDS: found 16048 intra-atom interactions NBONDS: found 16047 intra-atom interactions NBONDS: found 16053 intra-atom interactions NBONDS: found 16077 intra-atom interactions NBONDS: found 16120 intra-atom interactions NBONDS: found 16117 intra-atom interactions NBONDS: found 16090 intra-atom interactions NBONDS: found 16106 intra-atom interactions NBONDS: found 16097 intra-atom interactions NBONDS: found 16085 intra-atom interactions NBONDS: found 16096 intra-atom interactions NBONDS: found 16091 intra-atom interactions NBONDS: found 16081 intra-atom interactions NBONDS: found 16070 intra-atom interactions NBONDS: found 16069 intra-atom interactions NBONDS: found 16057 intra-atom interactions NBONDS: found 16074 intra-atom interactions NBONDS: found 16090 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=29372.838 E(kin)=6252.384 temperature=3098.319 | | Etotal =23120.454 grad(E)=161.460 E(BOND)=2839.231 E(ANGL)=6625.277 | | E(DIHE)=0.000 E(IMPR)=1925.481 E(VDW )=146.874 E(CDIH)=1472.335 | | E(NOE )=9880.317 E(PLAN)=230.939 | ------------------------------------------------------------------------------- NBONDS: found 16051 intra-atom interactions NBONDS: found 16031 intra-atom interactions NBONDS: found 16046 intra-atom interactions NBONDS: found 16036 intra-atom interactions NBONDS: found 16065 intra-atom interactions NBONDS: found 16050 intra-atom interactions NBONDS: found 16072 intra-atom interactions NBONDS: found 16062 intra-atom interactions NBONDS: found 16051 intra-atom interactions NBONDS: found 16082 intra-atom interactions NBONDS: found 16053 intra-atom interactions NBONDS: found 16045 intra-atom interactions NBONDS: found 16057 intra-atom interactions NBONDS: found 16045 intra-atom interactions NBONDS: found 16016 intra-atom interactions NBONDS: found 16037 intra-atom interactions NBONDS: found 15994 intra-atom interactions NBONDS: found 16016 intra-atom interactions NBONDS: found 15995 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=28974.360 E(kin)=6539.315 temperature=3240.505 | | Etotal =22435.045 grad(E)=139.664 E(BOND)=3500.065 E(ANGL)=6106.336 | | E(DIHE)=0.000 E(IMPR)=1636.156 E(VDW )=147.524 E(CDIH)=1428.424 | | E(NOE )=9382.887 E(PLAN)=233.654 | ------------------------------------------------------------------------------- NBONDS: found 15974 intra-atom interactions NBONDS: found 15952 intra-atom interactions NBONDS: found 15943 intra-atom interactions NBONDS: found 15905 intra-atom interactions NBONDS: found 15847 intra-atom interactions NBONDS: found 15810 intra-atom interactions NBONDS: found 15824 intra-atom interactions NBONDS: found 15787 intra-atom interactions NBONDS: found 15768 intra-atom interactions NBONDS: found 15737 intra-atom interactions NBONDS: found 15717 intra-atom interactions NBONDS: found 15711 intra-atom interactions NBONDS: found 15681 intra-atom interactions NBONDS: found 15694 intra-atom interactions NBONDS: found 15665 intra-atom interactions NBONDS: found 15697 intra-atom interactions NBONDS: found 15704 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=28785.941 E(kin)=6216.014 temperature=3080.296 | | Etotal =22569.927 grad(E)=134.752 E(BOND)=2762.249 E(ANGL)=6333.468 | | E(DIHE)=0.000 E(IMPR)=1754.740 E(VDW )=142.627 E(CDIH)=1487.228 | | E(NOE )=9846.046 E(PLAN)=243.568 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 15704 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=45061.628 E(kin)=6216.014 temperature=3080.296 | | Etotal =38845.614 grad(E)=333.393 E(BOND)=6905.623 E(ANGL)=15833.671 | | E(DIHE)=0.000 E(IMPR)=4386.851 E(VDW )=142.627 E(CDIH)=1487.228 | | E(NOE )=9846.046 E(PLAN)=243.568 | ------------------------------------------------------------------------------- NBONDS: found 15716 intra-atom interactions NBONDS: found 15781 intra-atom interactions NBONDS: found 15770 intra-atom interactions NBONDS: found 15786 intra-atom interactions NBONDS: found 15773 intra-atom interactions NBONDS: found 15785 intra-atom interactions NBONDS: found 15789 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15805 intra-atom interactions NBONDS: found 15839 intra-atom interactions NBONDS: found 15869 intra-atom interactions NBONDS: found 15878 intra-atom interactions NBONDS: found 15919 intra-atom interactions NBONDS: found 15961 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37178.583 E(kin)=6454.766 temperature=3198.607 | | Etotal =30723.817 grad(E)=245.296 E(BOND)=3134.613 E(ANGL)=9759.962 | | E(DIHE)=0.000 E(IMPR)=2262.575 E(VDW )=148.715 E(CDIH)=1533.921 | | E(NOE )=13579.519 E(PLAN)=304.513 | ------------------------------------------------------------------------------- NBONDS: found 16053 intra-atom interactions NBONDS: found 16071 intra-atom interactions NBONDS: found 16094 intra-atom interactions NBONDS: found 16119 intra-atom interactions NBONDS: found 16187 intra-atom interactions NBONDS: found 16217 intra-atom interactions NBONDS: found 16175 intra-atom interactions NBONDS: found 16175 intra-atom interactions NBONDS: found 16180 intra-atom interactions NBONDS: found 16240 intra-atom interactions NBONDS: found 16296 intra-atom interactions NBONDS: found 16359 intra-atom interactions NBONDS: found 16337 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=35919.733 E(kin)=6308.933 temperature=3126.341 | | Etotal =29610.800 grad(E)=224.290 E(BOND)=3132.507 E(ANGL)=8758.402 | | E(DIHE)=0.000 E(IMPR)=1648.648 E(VDW )=152.399 E(CDIH)=1328.113 | | E(NOE )=14254.806 E(PLAN)=335.927 | ------------------------------------------------------------------------------- NBONDS: found 16310 intra-atom interactions NBONDS: found 16311 intra-atom interactions NBONDS: found 16330 intra-atom interactions NBONDS: found 16362 intra-atom interactions NBONDS: found 16323 intra-atom interactions NBONDS: found 16285 intra-atom interactions NBONDS: found 16310 intra-atom interactions NBONDS: found 16346 intra-atom interactions NBONDS: found 16320 intra-atom interactions NBONDS: found 16295 intra-atom interactions NBONDS: found 16360 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=35561.090 E(kin)=5747.127 temperature=2847.943 | | Etotal =29813.963 grad(E)=210.388 E(BOND)=3120.444 E(ANGL)=8631.732 | | E(DIHE)=0.000 E(IMPR)=1851.768 E(VDW )=157.034 E(CDIH)=1322.269 | | E(NOE )=14436.980 E(PLAN)=293.736 | ------------------------------------------------------------------------------- NBONDS: found 16424 intra-atom interactions NBONDS: found 16385 intra-atom interactions NBONDS: found 16448 intra-atom interactions NBONDS: found 16402 intra-atom interactions NBONDS: found 16415 intra-atom interactions NBONDS: found 16430 intra-atom interactions NBONDS: found 16463 intra-atom interactions NBONDS: found 16523 intra-atom interactions NBONDS: found 16527 intra-atom interactions NBONDS: found 16571 intra-atom interactions NBONDS: found 16642 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=35496.218 E(kin)=6149.329 temperature=3047.251 | | Etotal =29346.889 grad(E)=208.995 E(BOND)=2686.053 E(ANGL)=8689.784 | | E(DIHE)=0.000 E(IMPR)=1855.992 E(VDW )=162.337 E(CDIH)=1409.586 | | E(NOE )=14266.718 E(PLAN)=276.419 | ------------------------------------------------------------------------------- NBONDS: found 16751 intra-atom interactions NBONDS: found 16745 intra-atom interactions NBONDS: found 16685 intra-atom interactions NBONDS: found 16646 intra-atom interactions NBONDS: found 16668 intra-atom interactions NBONDS: found 16686 intra-atom interactions NBONDS: found 16763 intra-atom interactions NBONDS: found 16798 intra-atom interactions NBONDS: found 16824 intra-atom interactions NBONDS: found 16920 intra-atom interactions NBONDS: found 16940 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=35358.311 E(kin)=6153.622 temperature=3049.378 | | Etotal =29204.689 grad(E)=205.362 E(BOND)=3184.338 E(ANGL)=8651.365 | | E(DIHE)=0.000 E(IMPR)=1858.062 E(VDW )=178.891 E(CDIH)=1312.388 | | E(NOE )=13684.594 E(PLAN)=335.053 | ------------------------------------------------------------------------------- NBONDS: found 17059 intra-atom interactions NBONDS: found 17115 intra-atom interactions NBONDS: found 17181 intra-atom interactions NBONDS: found 17202 intra-atom interactions NBONDS: found 17253 intra-atom interactions NBONDS: found 17319 intra-atom interactions NBONDS: found 17306 intra-atom interactions NBONDS: found 17366 intra-atom interactions NBONDS: found 17525 intra-atom interactions NBONDS: found 17522 intra-atom interactions NBONDS: found 17550 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=34919.269 E(kin)=6194.550 temperature=3069.660 | | Etotal =28724.719 grad(E)=212.734 E(BOND)=2941.972 E(ANGL)=9039.430 | | E(DIHE)=0.000 E(IMPR)=1726.383 E(VDW )=191.446 E(CDIH)=1272.007 | | E(NOE )=13249.699 E(PLAN)=303.782 | ------------------------------------------------------------------------------- NBONDS: found 17591 intra-atom interactions NBONDS: found 17524 intra-atom interactions NBONDS: found 17515 intra-atom interactions NBONDS: found 17514 intra-atom interactions NBONDS: found 17501 intra-atom interactions NBONDS: found 17585 intra-atom interactions NBONDS: found 17589 intra-atom interactions NBONDS: found 17651 intra-atom interactions NBONDS: found 17716 intra-atom interactions NBONDS: found 17820 intra-atom interactions NBONDS: found 17868 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=34699.593 E(kin)=5916.896 temperature=2932.070 | | Etotal =28782.697 grad(E)=219.900 E(BOND)=3079.684 E(ANGL)=8518.897 | | E(DIHE)=0.000 E(IMPR)=1882.175 E(VDW )=200.136 E(CDIH)=1219.298 | | E(NOE )=13604.939 E(PLAN)=277.568 | ------------------------------------------------------------------------------- NBONDS: found 17884 intra-atom interactions NBONDS: found 17994 intra-atom interactions NBONDS: found 17970 intra-atom interactions NBONDS: found 18006 intra-atom interactions NBONDS: found 18022 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:17-Aug-96 18:11:13 created by user: COOR>ATOM 1 P GUA 1 12.534 4.260 9.546 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.539 4.127 9.231 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 = 2.8049 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8379 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0724 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9131 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9424 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9521 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9814 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6568 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5259 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8485 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6614 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2982 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2453 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6035 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1810 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8513 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6398 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0368 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6402 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1756 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6580 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 15288 intra-atom interactions NBONDS: found 15343 intra-atom interactions NBONDS: found 15437 intra-atom interactions NBONDS: found 15491 intra-atom interactions NBONDS: found 15573 intra-atom interactions NBONDS: found 15652 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =114239.606 grad(E)=305.308 E(BOND)=15787.667 E(VDW )=12064.039 | | E(CDIH)=4130.549 E(NOE )=81544.061 E(PLAN)=713.290 | ------------------------------------------------------------------------------- NBONDS: found 15733 intra-atom interactions NBONDS: found 15775 intra-atom interactions NBONDS: found 15777 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =60615.173 grad(E)=172.638 E(BOND)=4270.182 E(VDW )=8570.073 | | E(CDIH)=2991.896 E(NOE )=44296.438 E(PLAN)=486.584 | ------------------------------------------------------------------------------- NBONDS: found 15749 intra-atom interactions NBONDS: found 15628 intra-atom interactions NBONDS: found 15507 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =41779.113 grad(E)=127.169 E(BOND)=2471.413 E(VDW )=6448.505 | | E(CDIH)=2068.266 E(NOE )=30480.582 E(PLAN)=310.346 | ------------------------------------------------------------------------------- NBONDS: found 15408 intra-atom interactions NBONDS: found 15327 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =32055.784 grad(E)=81.994 E(BOND)=1259.544 E(VDW )=4732.561 | | E(CDIH)=1848.066 E(NOE )=23929.182 E(PLAN)=286.432 | ------------------------------------------------------------------------------- NBONDS: found 15213 intra-atom interactions NBONDS: found 15145 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =26612.179 grad(E)=80.211 E(BOND)=963.976 E(VDW )=3563.704 | | E(CDIH)=1570.419 E(NOE )=20214.017 E(PLAN)=300.062 | ------------------------------------------------------------------------------- NBONDS: found 15060 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22890.070 grad(E)=63.751 E(BOND)=821.657 E(VDW )=2864.745 | | E(CDIH)=1301.724 E(NOE )=17592.807 E(PLAN)=309.139 | ------------------------------------------------------------------------------- NBONDS: found 14947 intra-atom interactions NBONDS: found 14541 intra-atom interactions NBONDS: found 14913 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =20967.443 grad(E)=52.203 E(BOND)=511.145 E(VDW )=2497.959 | | E(CDIH)=1579.611 E(NOE )=16103.675 E(PLAN)=275.053 | ------------------------------------------------------------------------------- NBONDS: found 14733 intra-atom interactions NBONDS: found 14858 intra-atom interactions NBONDS: found 14765 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =19267.050 grad(E)=51.245 E(BOND)=645.556 E(VDW )=2189.074 | | E(CDIH)=1315.780 E(NOE )=14879.437 E(PLAN)=237.203 | ------------------------------------------------------------------------------- NBONDS: found 14652 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =16920.690 grad(E)=48.695 E(BOND)=586.620 E(VDW )=1589.127 | | E(CDIH)=896.401 E(NOE )=13637.604 E(PLAN)=210.938 | ------------------------------------------------------------------------------- NBONDS: found 14508 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =15076.051 grad(E)=33.430 E(BOND)=423.768 E(VDW )=1305.481 | | E(CDIH)=784.655 E(NOE )=12379.878 E(PLAN)=182.271 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =15239.719 grad(E)=32.848 E(BOND)=414.459 E(VDW )=1303.434 | | E(CDIH)=1001.195 E(NOE )=12339.056 E(PLAN)=181.575 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =15020.435 grad(E)=32.654 E(BOND)=414.474 E(VDW )=1303.447 | | E(CDIH)=781.493 E(NOE )=12339.440 E(PLAN)=181.581 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =15240.166 grad(E)=32.838 E(BOND)=414.473 E(VDW )=1303.446 | | E(CDIH)=1001.235 E(NOE )=12339.430 E(PLAN)=181.581 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =15020.424 grad(E)=32.654 E(BOND)=414.474 E(VDW )=1303.446 | | E(CDIH)=781.492 E(NOE )=12339.430 E(PLAN)=181.581 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =15240.167 grad(E)=32.838 E(BOND)=414.474 E(VDW )=1303.446 | | E(CDIH)=1001.235 E(NOE )=12339.430 E(PLAN)=181.581 | ------------------------------------------------------------------------------- %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 14481 intra-atom interactions NBONDS: found 14443 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =114798.090 grad(E)=345.968 E(BOND)=13903.489 E(ANGL)=78369.630 | | E(VDW )=3197.482 E(CDIH)=2227.198 E(NOE )=16751.100 E(PLAN)=349.190 | ------------------------------------------------------------------------------- NBONDS: found 14396 intra-atom interactions NBONDS: found 14400 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =76230.246 grad(E)=210.810 E(BOND)=5949.589 E(ANGL)=41607.694 | | E(VDW )=3539.248 E(CDIH)=2769.399 E(NOE )=21916.904 E(PLAN)=447.411 | ------------------------------------------------------------------------------- NBONDS: found 14293 intra-atom interactions NBONDS: found 14254 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =61662.786 grad(E)=132.149 E(BOND)=4180.206 E(ANGL)=28151.584 | | E(VDW )=3291.322 E(CDIH)=3141.997 E(NOE )=22423.299 E(PLAN)=474.379 | ------------------------------------------------------------------------------- NBONDS: found 14206 intra-atom interactions NBONDS: found 14153 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =52964.311 grad(E)=107.861 E(BOND)=3215.994 E(ANGL)=20663.674 | | E(VDW )=2752.242 E(CDIH)=3426.148 E(NOE )=22402.550 E(PLAN)=503.703 | ------------------------------------------------------------------------------- NBONDS: found 14053 intra-atom interactions NBONDS: found 13934 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =47020.417 grad(E)=111.033 E(BOND)=3048.581 E(ANGL)=16579.317 | | E(VDW )=2260.015 E(CDIH)=3455.675 E(NOE )=21145.387 E(PLAN)=531.442 | ------------------------------------------------------------------------------- NBONDS: found 13874 intra-atom interactions NBONDS: found 13835 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41341.278 grad(E)=84.205 E(BOND)=2525.739 E(ANGL)=12975.852 | | E(VDW )=2033.131 E(CDIH)=3395.389 E(NOE )=19886.714 E(PLAN)=524.454 | ------------------------------------------------------------------------------- NBONDS: found 13744 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =37747.903 grad(E)=66.631 E(BOND)=2017.178 E(ANGL)=11423.286 | | E(VDW )=1906.002 E(CDIH)=3327.362 E(NOE )=18569.724 E(PLAN)=504.350 | ------------------------------------------------------------------------------- NBONDS: found 13641 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =35276.676 grad(E)=73.807 E(BOND)=1835.989 E(ANGL)=10837.482 | | E(VDW )=1889.150 E(CDIH)=3299.186 E(NOE )=16929.263 E(PLAN)=485.606 | ------------------------------------------------------------------------------- NBONDS: found 13536 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =33340.986 grad(E)=62.905 E(BOND)=1843.442 E(ANGL)=9963.712 | | E(VDW )=2014.194 E(CDIH)=3354.436 E(NOE )=15701.163 E(PLAN)=464.038 | ------------------------------------------------------------------------------- NBONDS: found 13381 intra-atom interactions NBONDS: found 13234 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =31401.169 grad(E)=58.241 E(BOND)=1740.854 E(ANGL)=8956.819 | | E(VDW )=2020.952 E(CDIH)=3368.272 E(NOE )=14870.122 E(PLAN)=444.150 | ------------------------------------------------------------------------------- NBONDS: found 13149 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =29712.301 grad(E)=63.120 E(BOND)=1767.907 E(ANGL)=8188.282 | | E(VDW )=2023.831 E(CDIH)=3272.999 E(NOE )=14028.367 E(PLAN)=430.914 | ------------------------------------------------------------------------------- NBONDS: found 13033 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =28236.493 grad(E)=44.000 E(BOND)=1521.904 E(ANGL)=7593.353 | | E(VDW )=1998.017 E(CDIH)=3146.084 E(NOE )=13559.034 E(PLAN)=418.101 | ------------------------------------------------------------------------------- NBONDS: found 12985 intra-atom interactions NBONDS: found 12909 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =26965.114 grad(E)=52.525 E(BOND)=1432.015 E(ANGL)=7180.652 | | E(VDW )=1937.927 E(CDIH)=2975.959 E(NOE )=13033.850 E(PLAN)=404.712 | ------------------------------------------------------------------------------- NBONDS: found 12818 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =25863.799 grad(E)=40.254 E(BOND)=1360.981 E(ANGL)=7067.468 | | E(VDW )=1856.895 E(CDIH)=2822.062 E(NOE )=12352.707 E(PLAN)=403.686 | ------------------------------------------------------------------------------- NBONDS: found 12694 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =24891.713 grad(E)=46.998 E(BOND)=1419.421 E(ANGL)=6867.223 | | E(VDW )=1749.615 E(CDIH)=2697.261 E(NOE )=11743.430 E(PLAN)=414.764 | ------------------------------------------------------------------------------- NBONDS: found 12535 intra-atom interactions NBONDS: found 12398 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =23972.479 grad(E)=35.069 E(BOND)=1309.991 E(ANGL)=6353.611 | | E(VDW )=1673.189 E(CDIH)=2644.238 E(NOE )=11579.675 E(PLAN)=411.775 | ------------------------------------------------------------------------------- NBONDS: found 12296 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =23078.714 grad(E)=39.423 E(BOND)=1249.995 E(ANGL)=5886.212 | | E(VDW )=1535.735 E(CDIH)=2602.082 E(NOE )=11402.039 E(PLAN)=402.650 | ------------------------------------------------------------------------------- NBONDS: found 12181 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =22305.096 grad(E)=40.571 E(BOND)=1282.293 E(ANGL)=5714.345 | | E(VDW )=1408.352 E(CDIH)=2559.985 E(NOE )=10942.490 E(PLAN)=397.630 | ------------------------------------------------------------------------------- NBONDS: found 12052 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =21598.893 grad(E)=34.087 E(BOND)=1290.736 E(ANGL)=5442.771 | | E(VDW )=1358.505 E(CDIH)=2479.569 E(NOE )=10645.436 E(PLAN)=381.875 | ------------------------------------------------------------------------------- NBONDS: found 11986 intra-atom interactions NBONDS: found 11925 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =20965.592 grad(E)=34.129 E(BOND)=1153.954 E(ANGL)=5212.168 | | E(VDW )=1363.133 E(CDIH)=2374.430 E(NOE )=10500.952 E(PLAN)=360.955 | ------------------------------------------------------------------------------- NBONDS: found 11880 intra-atom interactions NBONDS: found 11852 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =20184.426 grad(E)=38.244 E(BOND)=1088.584 E(ANGL)=4882.627 | | E(VDW )=1260.104 E(CDIH)=2253.244 E(NOE )=10353.212 E(PLAN)=346.655 | ------------------------------------------------------------------------------- NBONDS: found 11814 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =19536.278 grad(E)=32.387 E(BOND)=990.838 E(ANGL)=4707.739 | | E(VDW )=1131.562 E(CDIH)=2193.513 E(NOE )=10181.661 E(PLAN)=330.965 | ------------------------------------------------------------------------------- NBONDS: found 11775 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =19097.537 grad(E)=30.086 E(BOND)=889.420 E(ANGL)=4689.488 | | E(VDW )=1078.470 E(CDIH)=2121.004 E(NOE )=9999.010 E(PLAN)=320.145 | ------------------------------------------------------------------------------- NBONDS: found 11731 intra-atom interactions NBONDS: found 11649 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =18701.580 grad(E)=25.741 E(BOND)=876.808 E(ANGL)=4640.219 | | E(VDW )=1083.090 E(CDIH)=2051.769 E(NOE )=9740.729 E(PLAN)=308.965 | ------------------------------------------------------------------------------- NBONDS: found 11532 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =18276.320 grad(E)=27.729 E(BOND)=849.613 E(ANGL)=4536.217 | | E(VDW )=1037.223 E(CDIH)=2007.886 E(NOE )=9543.019 E(PLAN)=302.362 | ------------------------------------------------------------------------------- NBONDS: found 11446 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =17874.452 grad(E)=23.538 E(BOND)=791.381 E(ANGL)=4488.398 | | E(VDW )=962.347 E(CDIH)=1984.519 E(NOE )=9339.647 E(PLAN)=308.160 | ------------------------------------------------------------------------------- NBONDS: found 11354 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =17522.397 grad(E)=29.306 E(BOND)=789.979 E(ANGL)=4305.242 | | E(VDW )=847.289 E(CDIH)=1975.141 E(NOE )=9290.056 E(PLAN)=314.690 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =17155.662 grad(E)=21.318 E(BOND)=705.863 E(ANGL)=4201.830 | | E(VDW )=771.429 E(CDIH)=1963.356 E(NOE )=9197.830 E(PLAN)=315.355 | ------------------------------------------------------------------------------- NBONDS: found 11307 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =16853.218 grad(E)=26.722 E(BOND)=729.432 E(ANGL)=4062.400 | | E(VDW )=707.805 E(CDIH)=1955.224 E(NOE )=9089.157 E(PLAN)=309.201 | ------------------------------------------------------------------------------- NBONDS: found 11191 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =16556.712 grad(E)=22.346 E(BOND)=701.500 E(ANGL)=4080.938 | | E(VDW )=622.418 E(CDIH)=1933.702 E(NOE )=8909.740 E(PLAN)=308.415 | ------------------------------------------------------------------------------- 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= 0.180132814E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.12505 -0.31370 -0.16199 ang. mom. [amu A/ps] : 20545.78051 18096.26197-183232.70211 kin. ener. [Kcal/mol] : 11.34961 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11186 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24667.506 E(kin)=5939.239 temperature=2943.142 | | Etotal =18728.267 grad(E)=74.836 E(BOND)=70.150 E(ANGL)=408.094 | | E(DIHE)=0.000 E(IMPR)=6475.749 E(VDW )=622.418 E(CDIH)=1933.702 | | E(NOE )=8909.740 E(PLAN)=308.415 | ------------------------------------------------------------------------------- NBONDS: found 11195 intra-atom interactions NBONDS: found 11201 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11112 intra-atom interactions NBONDS: found 11096 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11118 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11078 intra-atom interactions NBONDS: found 11084 intra-atom interactions NBONDS: found 11088 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=23280.419 E(kin)=6721.150 temperature=3330.612 | | Etotal =16559.270 grad(E)=66.634 E(BOND)=2378.736 E(ANGL)=4074.788 | | E(DIHE)=0.000 E(IMPR)=3023.413 E(VDW )=278.061 E(CDIH)=1173.809 | | E(NOE )=5448.707 E(PLAN)=181.756 | ------------------------------------------------------------------------------- NBONDS: found 11099 intra-atom interactions NBONDS: found 11098 intra-atom interactions NBONDS: found 11167 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11243 intra-atom interactions NBONDS: found 11240 intra-atom interactions NBONDS: found 11194 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11207 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=21678.001 E(kin)=6346.028 temperature=3144.723 | | Etotal =15331.973 grad(E)=67.432 E(BOND)=2145.844 E(ANGL)=4114.439 | | E(DIHE)=0.000 E(IMPR)=2747.544 E(VDW )=233.405 E(CDIH)=1181.841 | | E(NOE )=4694.400 E(PLAN)=214.500 | ------------------------------------------------------------------------------- NBONDS: found 11182 intra-atom interactions NBONDS: found 11166 intra-atom interactions NBONDS: found 11055 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10959 intra-atom interactions NBONDS: found 10863 intra-atom interactions NBONDS: found 10858 intra-atom interactions NBONDS: found 10810 intra-atom interactions NBONDS: found 10789 intra-atom interactions NBONDS: found 10747 intra-atom interactions NBONDS: found 10660 intra-atom interactions NBONDS: found 10616 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=19885.749 E(kin)=6318.311 temperature=3130.989 | | Etotal =13567.438 grad(E)=64.403 E(BOND)=2134.559 E(ANGL)=3470.476 | | E(DIHE)=0.000 E(IMPR)=2251.679 E(VDW )=224.405 E(CDIH)=945.557 | | E(NOE )=4217.225 E(PLAN)=323.538 | ------------------------------------------------------------------------------- NBONDS: found 10525 intra-atom interactions NBONDS: found 10413 intra-atom interactions NBONDS: found 10426 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10472 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10453 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10479 intra-atom interactions NBONDS: found 10474 intra-atom interactions NBONDS: found 10436 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=19033.112 E(kin)=6026.572 temperature=2986.419 | | Etotal =13006.540 grad(E)=63.034 E(BOND)=1889.974 E(ANGL)=3408.627 | | E(DIHE)=0.000 E(IMPR)=2376.167 E(VDW )=389.781 E(CDIH)=966.317 | | E(NOE )=3806.507 E(PLAN)=169.167 | ------------------------------------------------------------------------------- NBONDS: found 10427 intra-atom interactions NBONDS: found 10454 intra-atom interactions NBONDS: found 10400 intra-atom interactions NBONDS: found 10358 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10275 intra-atom interactions NBONDS: found 10262 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=19088.029 E(kin)=6195.241 temperature=3070.002 | | Etotal =12892.788 grad(E)=63.880 E(BOND)=2268.502 E(ANGL)=3742.904 | | E(DIHE)=0.000 E(IMPR)=1918.364 E(VDW )=111.128 E(CDIH)=962.933 | | E(NOE )=3741.894 E(PLAN)=147.063 | ------------------------------------------------------------------------------- NBONDS: found 10276 intra-atom interactions NBONDS: found 10261 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10255 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10273 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17891.301 E(kin)=6484.115 temperature=3213.151 | | Etotal =11407.186 grad(E)=60.732 E(BOND)=1986.629 E(ANGL)=3250.432 | | E(DIHE)=0.000 E(IMPR)=1720.241 E(VDW )=238.192 E(CDIH)=582.856 | | E(NOE )=3525.092 E(PLAN)=103.743 | ------------------------------------------------------------------------------- NBONDS: found 10279 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10368 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10387 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10446 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=17312.978 E(kin)=6401.651 temperature=3172.287 | | Etotal =10911.327 grad(E)=61.970 E(BOND)=2172.761 E(ANGL)=3149.817 | | E(DIHE)=0.000 E(IMPR)=1484.075 E(VDW )=241.503 E(CDIH)=625.085 | | E(NOE )=3113.793 E(PLAN)=124.292 | ------------------------------------------------------------------------------- NBONDS: found 10471 intra-atom interactions NBONDS: found 10490 intra-atom interactions NBONDS: found 10462 intra-atom interactions NBONDS: found 10430 intra-atom interactions NBONDS: found 10469 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10453 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23888.282 E(kin)=6323.304 temperature=3133.463 | | Etotal =17564.978 grad(E)=119.083 E(BOND)=4007.062 E(ANGL)=6413.923 | | E(DIHE)=0.000 E(IMPR)=3102.576 E(VDW )=214.640 E(CDIH)=625.194 | | E(NOE )=3033.333 E(PLAN)=168.251 | ------------------------------------------------------------------------------- NBONDS: found 10438 intra-atom interactions NBONDS: found 10401 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10413 intra-atom interactions NBONDS: found 10438 intra-atom interactions NBONDS: found 10451 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10394 intra-atom interactions NBONDS: found 10335 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10305 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19837.541 E(kin)=6795.853 temperature=3367.630 | | Etotal =13041.688 grad(E)=96.471 E(BOND)=2176.479 E(ANGL)=4228.433 | | E(DIHE)=0.000 E(IMPR)=2021.480 E(VDW )=131.893 E(CDIH)=711.547 | | E(NOE )=3664.946 E(PLAN)=106.910 | ------------------------------------------------------------------------------- NBONDS: found 10284 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10264 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10228 intra-atom interactions NBONDS: found 10221 intra-atom interactions NBONDS: found 10174 intra-atom interactions NBONDS: found 10151 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10142 intra-atom interactions NBONDS: found 10169 intra-atom interactions NBONDS: found 10134 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10141 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16947.913 E(kin)=6807.387 temperature=3373.346 | | Etotal =10140.526 grad(E)=83.929 E(BOND)=2086.502 E(ANGL)=3086.212 | | E(DIHE)=0.000 E(IMPR)=1340.366 E(VDW )=74.958 E(CDIH)=562.239 | | E(NOE )=2895.199 E(PLAN)=95.050 | ------------------------------------------------------------------------------- NBONDS: found 10080 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 9965 intra-atom interactions NBONDS: found 9899 intra-atom interactions NBONDS: found 9894 intra-atom interactions NBONDS: found 9865 intra-atom interactions NBONDS: found 9838 intra-atom interactions NBONDS: found 9857 intra-atom interactions NBONDS: found 9799 intra-atom interactions NBONDS: found 9782 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15933.993 E(kin)=5967.807 temperature=2957.299 | | Etotal =9966.187 grad(E)=82.796 E(BOND)=1947.114 E(ANGL)=3106.619 | | E(DIHE)=0.000 E(IMPR)=1400.149 E(VDW )=40.817 E(CDIH)=522.460 | | E(NOE )=2888.329 E(PLAN)=60.699 | ------------------------------------------------------------------------------- NBONDS: found 9757 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9689 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9662 intra-atom interactions NBONDS: found 9678 intra-atom interactions NBONDS: found 9723 intra-atom interactions NBONDS: found 9723 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9756 intra-atom interactions NBONDS: found 9730 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15990.041 E(kin)=6130.352 temperature=3037.847 | | Etotal =9859.689 grad(E)=86.065 E(BOND)=2022.705 E(ANGL)=3022.144 | | E(DIHE)=0.000 E(IMPR)=1398.247 E(VDW )=78.636 E(CDIH)=518.657 | | E(NOE )=2716.034 E(PLAN)=103.267 | ------------------------------------------------------------------------------- NBONDS: found 9697 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9774 intra-atom interactions NBONDS: found 9791 intra-atom interactions NBONDS: found 9812 intra-atom interactions NBONDS: found 9908 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9885 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15685.095 E(kin)=6099.840 temperature=3022.727 | | Etotal =9585.254 grad(E)=82.271 E(BOND)=1823.935 E(ANGL)=3007.130 | | E(DIHE)=0.000 E(IMPR)=1360.905 E(VDW )=95.694 E(CDIH)=448.592 | | E(NOE )=2800.562 E(PLAN)=48.437 | ------------------------------------------------------------------------------- NBONDS: found 9882 intra-atom interactions NBONDS: found 9902 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10037 intra-atom interactions NBONDS: found 9949 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15947.966 E(kin)=5997.268 temperature=2971.898 | | Etotal =9950.698 grad(E)=84.261 E(BOND)=2100.181 E(ANGL)=2903.775 | | E(DIHE)=0.000 E(IMPR)=1398.313 E(VDW )=87.023 E(CDIH)=536.258 | | E(NOE )=2857.910 E(PLAN)=67.239 | ------------------------------------------------------------------------------- NBONDS: found 9970 intra-atom interactions NBONDS: found 9910 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9881 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9780 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9777 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15692.630 E(kin)=6133.007 temperature=3039.162 | | Etotal =9559.623 grad(E)=84.750 E(BOND)=2138.994 E(ANGL)=2687.177 | | E(DIHE)=0.000 E(IMPR)=1390.622 E(VDW )=54.857 E(CDIH)=466.233 | | E(NOE )=2747.180 E(PLAN)=74.560 | ------------------------------------------------------------------------------- NBONDS: found 9749 intra-atom interactions NBONDS: found 9728 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9709 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9694 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17122.296 E(kin)=6039.526 temperature=2992.839 | | Etotal =11082.770 grad(E)=94.259 E(BOND)=1756.441 E(ANGL)=2948.036 | | E(DIHE)=0.000 E(IMPR)=2832.241 E(VDW )=249.232 E(CDIH)=489.102 | | E(NOE )=2739.919 E(PLAN)=67.799 | ------------------------------------------------------------------------------- NBONDS: found 9729 intra-atom interactions NBONDS: found 9663 intra-atom interactions NBONDS: found 9619 intra-atom interactions NBONDS: found 9583 intra-atom interactions NBONDS: found 9554 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9575 intra-atom interactions NBONDS: found 9614 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16452.866 E(kin)=6189.240 temperature=3067.028 | | Etotal =10263.626 grad(E)=88.132 E(BOND)=1925.185 E(ANGL)=3006.576 | | E(DIHE)=0.000 E(IMPR)=1594.307 E(VDW )=268.329 E(CDIH)=450.776 | | E(NOE )=2902.763 E(PLAN)=115.691 | ------------------------------------------------------------------------------- NBONDS: found 9624 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9740 intra-atom interactions NBONDS: found 9758 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9861 intra-atom interactions NBONDS: found 9881 intra-atom interactions NBONDS: found 9885 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9937 intra-atom interactions NBONDS: found 9959 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15797.507 E(kin)=6022.943 temperature=2984.621 | | Etotal =9774.564 grad(E)=88.776 E(BOND)=2058.242 E(ANGL)=2783.694 | | E(DIHE)=0.000 E(IMPR)=1155.769 E(VDW )=282.407 E(CDIH)=414.330 | | E(NOE )=2998.833 E(PLAN)=81.289 | ------------------------------------------------------------------------------- NBONDS: found 9984 intra-atom interactions NBONDS: found 9985 intra-atom interactions NBONDS: found 10009 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10033 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15656.858 E(kin)=6033.547 temperature=2989.876 | | Etotal =9623.311 grad(E)=90.037 E(BOND)=1953.867 E(ANGL)=2766.344 | | E(DIHE)=0.000 E(IMPR)=1080.253 E(VDW )=293.426 E(CDIH)=373.428 | | E(NOE )=3037.583 E(PLAN)=118.409 | ------------------------------------------------------------------------------- NBONDS: found 10036 intra-atom interactions NBONDS: found 10025 intra-atom interactions NBONDS: found 10008 intra-atom interactions NBONDS: found 9987 intra-atom interactions NBONDS: found 9971 intra-atom interactions NBONDS: found 9990 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 9962 intra-atom interactions NBONDS: found 9884 intra-atom interactions NBONDS: found 9860 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15120.077 E(kin)=6014.439 temperature=2980.407 | | Etotal =9105.639 grad(E)=91.270 E(BOND)=1905.649 E(ANGL)=2701.504 | | E(DIHE)=0.000 E(IMPR)=1063.174 E(VDW )=283.922 E(CDIH)=268.827 | | E(NOE )=2829.722 E(PLAN)=52.840 | ------------------------------------------------------------------------------- NBONDS: found 9834 intra-atom interactions NBONDS: found 9835 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9791 intra-atom interactions NBONDS: found 9800 intra-atom interactions NBONDS: found 9811 intra-atom interactions NBONDS: found 9816 intra-atom interactions NBONDS: found 9818 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9864 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15044.621 E(kin)=6223.954 temperature=3084.230 | | Etotal =8820.667 grad(E)=89.920 E(BOND)=1851.104 E(ANGL)=2579.498 | | E(DIHE)=0.000 E(IMPR)=960.900 E(VDW )=276.005 E(CDIH)=252.910 | | E(NOE )=2814.803 E(PLAN)=85.449 | ------------------------------------------------------------------------------- NBONDS: found 9860 intra-atom interactions NBONDS: found 9908 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9883 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9866 intra-atom interactions NBONDS: found 9903 intra-atom interactions NBONDS: found 9900 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14980.633 E(kin)=5969.064 temperature=2957.922 | | Etotal =9011.569 grad(E)=93.396 E(BOND)=1908.709 E(ANGL)=2897.423 | | E(DIHE)=0.000 E(IMPR)=955.048 E(VDW )=269.533 E(CDIH)=242.249 | | E(NOE )=2663.308 E(PLAN)=75.299 | ------------------------------------------------------------------------------- NBONDS: found 9926 intra-atom interactions NBONDS: found 9934 intra-atom interactions NBONDS: found 9894 intra-atom interactions NBONDS: found 9894 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9939 intra-atom interactions NBONDS: found 9930 intra-atom interactions NBONDS: found 9911 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15103.897 E(kin)=6006.264 temperature=2976.356 | | Etotal =9097.633 grad(E)=91.418 E(BOND)=2152.345 E(ANGL)=2591.906 | | E(DIHE)=0.000 E(IMPR)=922.306 E(VDW )=265.567 E(CDIH)=304.952 | | E(NOE )=2798.324 E(PLAN)=62.232 | ------------------------------------------------------------------------------- NBONDS: found 9944 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 10012 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 10057 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8764 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20591.303 E(kin)=6066.066 temperature=3005.990 | | Etotal =14525.237 grad(E)=178.921 E(BOND)=3909.722 E(ANGL)=5419.279 | | E(DIHE)=0.000 E(IMPR)=2021.296 E(VDW )=29.098 E(CDIH)=330.178 | | E(NOE )=2731.063 E(PLAN)=84.603 | ------------------------------------------------------------------------------- NBONDS: found 8834 intra-atom interactions NBONDS: found 8859 intra-atom interactions NBONDS: found 8900 intra-atom interactions NBONDS: found 8939 intra-atom interactions NBONDS: found 8985 intra-atom interactions NBONDS: found 9025 intra-atom interactions NBONDS: found 9058 intra-atom interactions NBONDS: found 9033 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16551.325 E(kin)=6434.300 temperature=3188.466 | | Etotal =10117.025 grad(E)=138.434 E(BOND)=2062.935 E(ANGL)=3168.407 | | E(DIHE)=0.000 E(IMPR)=1288.865 E(VDW )=32.197 E(CDIH)=277.640 | | E(NOE )=3186.143 E(PLAN)=100.838 | ------------------------------------------------------------------------------- NBONDS: found 8998 intra-atom interactions NBONDS: found 9035 intra-atom interactions NBONDS: found 9077 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9143 intra-atom interactions NBONDS: found 9155 intra-atom interactions NBONDS: found 9166 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15905.574 E(kin)=6221.954 temperature=3083.240 | | Etotal =9683.620 grad(E)=131.337 E(BOND)=2139.193 E(ANGL)=2905.058 | | E(DIHE)=0.000 E(IMPR)=1179.943 E(VDW )=34.882 E(CDIH)=186.502 | | E(NOE )=3138.019 E(PLAN)=100.024 | ------------------------------------------------------------------------------- NBONDS: found 9192 intra-atom interactions NBONDS: found 9228 intra-atom interactions NBONDS: found 9268 intra-atom interactions NBONDS: found 9267 intra-atom interactions NBONDS: found 9320 intra-atom interactions NBONDS: found 9346 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9426 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15882.338 E(kin)=6000.951 temperature=2973.723 | | Etotal =9881.387 grad(E)=133.139 E(BOND)=2230.815 E(ANGL)=2872.554 | | E(DIHE)=0.000 E(IMPR)=1266.126 E(VDW )=42.353 E(CDIH)=187.673 | | E(NOE )=3210.428 E(PLAN)=71.440 | ------------------------------------------------------------------------------- NBONDS: found 9498 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9487 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9558 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9677 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15858.449 E(kin)=5999.183 temperature=2972.847 | | Etotal =9859.266 grad(E)=132.125 E(BOND)=2058.380 E(ANGL)=2969.097 | | E(DIHE)=0.000 E(IMPR)=1250.997 E(VDW )=46.198 E(CDIH)=214.672 | | E(NOE )=3203.893 E(PLAN)=116.029 | ------------------------------------------------------------------------------- NBONDS: found 9687 intra-atom interactions NBONDS: found 9676 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9766 intra-atom interactions NBONDS: found 9792 intra-atom interactions NBONDS: found 9773 intra-atom interactions NBONDS: found 9788 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15851.461 E(kin)=5899.438 temperature=2923.419 | | Etotal =9952.023 grad(E)=141.670 E(BOND)=2098.105 E(ANGL)=3064.923 | | E(DIHE)=0.000 E(IMPR)=1304.462 E(VDW )=49.537 E(CDIH)=215.531 | | E(NOE )=3140.938 E(PLAN)=78.527 | ------------------------------------------------------------------------------- NBONDS: found 9798 intra-atom interactions NBONDS: found 9853 intra-atom interactions NBONDS: found 9878 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9914 intra-atom interactions NBONDS: found 9938 intra-atom interactions NBONDS: found 9986 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15834.621 E(kin)=6109.972 temperature=3027.748 | | Etotal =9724.649 grad(E)=133.521 E(BOND)=1980.472 E(ANGL)=2910.089 | | E(DIHE)=0.000 E(IMPR)=1068.769 E(VDW )=55.299 E(CDIH)=212.951 | | E(NOE )=3422.860 E(PLAN)=74.209 | ------------------------------------------------------------------------------- NBONDS: found 10006 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10086 intra-atom interactions NBONDS: found 10106 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10102 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15692.046 E(kin)=5913.209 temperature=2930.243 | | Etotal =9778.837 grad(E)=133.678 E(BOND)=2012.088 E(ANGL)=2911.749 | | E(DIHE)=0.000 E(IMPR)=1126.357 E(VDW )=56.337 E(CDIH)=165.820 | | E(NOE )=3430.145 E(PLAN)=76.341 | ------------------------------------------------------------------------------- NBONDS: found 10167 intra-atom interactions NBONDS: found 10131 intra-atom interactions NBONDS: found 10086 intra-atom interactions NBONDS: found 10100 intra-atom interactions NBONDS: found 10101 intra-atom interactions NBONDS: found 10113 intra-atom interactions NBONDS: found 10107 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15840.879 E(kin)=6153.496 temperature=3049.315 | | Etotal =9687.383 grad(E)=130.387 E(BOND)=2084.276 E(ANGL)=2820.615 | | E(DIHE)=0.000 E(IMPR)=1089.199 E(VDW )=57.003 E(CDIH)=176.123 | | E(NOE )=3385.180 E(PLAN)=74.987 | ------------------------------------------------------------------------------- NBONDS: found 10057 intra-atom interactions NBONDS: found 10009 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 9900 intra-atom interactions NBONDS: found 9915 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9853 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=15807.869 E(kin)=6081.408 temperature=3013.593 | | Etotal =9726.461 grad(E)=131.761 E(BOND)=1955.461 E(ANGL)=2878.516 | | E(DIHE)=0.000 E(IMPR)=1024.352 E(VDW )=54.264 E(CDIH)=155.137 | | E(NOE )=3568.986 E(PLAN)=89.745 | ------------------------------------------------------------------------------- NBONDS: found 9802 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9834 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9846 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=15809.760 E(kin)=5983.981 temperature=2965.314 | | Etotal =9825.779 grad(E)=129.680 E(BOND)=2096.030 E(ANGL)=3088.816 | | E(DIHE)=0.000 E(IMPR)=956.030 E(VDW )=53.680 E(CDIH)=119.785 | | E(NOE )=3425.222 E(PLAN)=86.215 | ------------------------------------------------------------------------------- NBONDS: found 9906 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10063 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=15652.979 E(kin)=6007.727 temperature=2977.081 | | Etotal =9645.252 grad(E)=132.730 E(BOND)=1906.160 E(ANGL)=2925.545 | | E(DIHE)=0.000 E(IMPR)=1208.783 E(VDW )=54.222 E(CDIH)=192.835 | | E(NOE )=3290.658 E(PLAN)=67.050 | ------------------------------------------------------------------------------- NBONDS: found 10099 intra-atom interactions NBONDS: found 10162 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10128 intra-atom interactions NBONDS: found 10041 intra-atom interactions NBONDS: found 9989 intra-atom interactions NBONDS: found 9965 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=15793.390 E(kin)=6031.794 temperature=2989.007 | | Etotal =9761.596 grad(E)=129.910 E(BOND)=1945.780 E(ANGL)=2942.656 | | E(DIHE)=0.000 E(IMPR)=1055.054 E(VDW )=53.166 E(CDIH)=200.356 | | E(NOE )=3472.849 E(PLAN)=91.735 | ------------------------------------------------------------------------------- NBONDS: found 9963 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9835 intra-atom interactions NBONDS: found 9730 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=15645.958 E(kin)=5976.283 temperature=2961.499 | | Etotal =9669.675 grad(E)=129.638 E(BOND)=2005.854 E(ANGL)=2938.672 | | E(DIHE)=0.000 E(IMPR)=1049.184 E(VDW )=50.589 E(CDIH)=183.947 | | E(NOE )=3369.533 E(PLAN)=71.897 | ------------------------------------------------------------------------------- NBONDS: found 9779 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9792 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9701 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9722 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=15797.295 E(kin)=6026.562 temperature=2986.415 | | Etotal =9770.733 grad(E)=132.168 E(BOND)=2007.633 E(ANGL)=3028.432 | | E(DIHE)=0.000 E(IMPR)=944.498 E(VDW )=48.676 E(CDIH)=146.068 | | E(NOE )=3512.412 E(PLAN)=83.013 | ------------------------------------------------------------------------------- NBONDS: found 9747 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9719 intra-atom interactions NBONDS: found 9747 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9776 intra-atom interactions NBONDS: found 9869 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=15801.955 E(kin)=6127.335 temperature=3036.352 | | Etotal =9674.620 grad(E)=130.399 E(BOND)=2207.027 E(ANGL)=2755.227 | | E(DIHE)=0.000 E(IMPR)=906.333 E(VDW )=47.967 E(CDIH)=133.723 | | E(NOE )=3563.510 E(PLAN)=60.833 | ------------------------------------------------------------------------------- NBONDS: found 9898 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9828 intra-atom interactions NBONDS: found 9883 intra-atom interactions NBONDS: found 9862 intra-atom interactions NBONDS: found 9910 intra-atom interactions NBONDS: found 9869 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=15875.429 E(kin)=6206.759 temperature=3075.710 | | Etotal =9668.669 grad(E)=131.500 E(BOND)=2061.549 E(ANGL)=2902.994 | | E(DIHE)=0.000 E(IMPR)=936.443 E(VDW )=48.728 E(CDIH)=141.796 | | E(NOE )=3498.177 E(PLAN)=78.984 | ------------------------------------------------------------------------------- NBONDS: found 9891 intra-atom interactions NBONDS: found 9867 intra-atom interactions NBONDS: found 9876 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9878 intra-atom interactions NBONDS: found 9879 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=15810.828 E(kin)=5980.406 temperature=2963.542 | | Etotal =9830.422 grad(E)=133.360 E(BOND)=2081.533 E(ANGL)=2972.786 | | E(DIHE)=0.000 E(IMPR)=997.682 E(VDW )=49.621 E(CDIH)=169.322 | | E(NOE )=3479.416 E(PLAN)=80.062 | ------------------------------------------------------------------------------- NBONDS: found 9864 intra-atom interactions NBONDS: found 9909 intra-atom interactions NBONDS: found 9897 intra-atom interactions NBONDS: found 10002 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 9944 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9858 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=14981.665 E(kin)=7231.082 temperature=3583.305 | | Etotal =7750.582 grad(E)=128.354 E(BOND)=1914.570 E(ANGL)=2716.092 | | E(DIHE)=0.000 E(IMPR)=686.457 E(VDW )=43.226 E(CDIH)=51.832 | | E(NOE )=2293.553 E(PLAN)=44.852 | ------------------------------------------------------------------------------- NBONDS: found 9841 intra-atom interactions NBONDS: found 9808 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9780 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9730 intra-atom interactions NBONDS: found 9723 intra-atom interactions NBONDS: found 9744 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9759 intra-atom interactions NBONDS: found 9740 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=12228.366 E(kin)=5911.605 temperature=2929.448 | | Etotal =6316.761 grad(E)=122.745 E(BOND)=1816.323 E(ANGL)=2405.446 | | E(DIHE)=0.000 E(IMPR)=660.754 E(VDW )=39.379 E(CDIH)=64.767 | | E(NOE )=1268.598 E(PLAN)=61.495 | ------------------------------------------------------------------------------- NBONDS: found 9695 intra-atom interactions NBONDS: found 9649 intra-atom interactions NBONDS: found 9630 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9570 intra-atom interactions NBONDS: found 9497 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9483 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9542 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11779.308 E(kin)=6305.267 temperature=3124.524 | | Etotal =5474.042 grad(E)=115.527 E(BOND)=1719.785 E(ANGL)=2152.871 | | E(DIHE)=0.000 E(IMPR)=634.641 E(VDW )=41.460 E(CDIH)=65.904 | | E(NOE )=823.276 E(PLAN)=36.104 | ------------------------------------------------------------------------------- NBONDS: found 9578 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9666 intra-atom interactions NBONDS: found 9620 intra-atom interactions NBONDS: found 9611 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9693 intra-atom interactions NBONDS: found 9717 intra-atom interactions NBONDS: found 9737 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11712.746 E(kin)=6053.248 temperature=2999.638 | | Etotal =5659.499 grad(E)=117.863 E(BOND)=1756.497 E(ANGL)=2375.310 | | E(DIHE)=0.000 E(IMPR)=604.977 E(VDW )=46.034 E(CDIH)=27.797 | | E(NOE )=809.498 E(PLAN)=39.386 | ------------------------------------------------------------------------------- NBONDS: found 9777 intra-atom interactions NBONDS: found 9831 intra-atom interactions NBONDS: found 9832 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9822 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9785 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11687.418 E(kin)=5982.700 temperature=2964.679 | | Etotal =5704.718 grad(E)=120.258 E(BOND)=2017.855 E(ANGL)=2210.894 | | E(DIHE)=0.000 E(IMPR)=562.893 E(VDW )=50.543 E(CDIH)=39.655 | | E(NOE )=774.977 E(PLAN)=47.901 | ------------------------------------------------------------------------------- NBONDS: found 9766 intra-atom interactions NBONDS: found 9774 intra-atom interactions NBONDS: found 9770 intra-atom interactions NBONDS: found 9756 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9719 intra-atom interactions NBONDS: found 9734 intra-atom interactions NBONDS: found 9791 intra-atom interactions NBONDS: found 9820 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11634.746 E(kin)=6017.813 temperature=2982.079 | | Etotal =5616.933 grad(E)=120.702 E(BOND)=1931.373 E(ANGL)=2100.168 | | E(DIHE)=0.000 E(IMPR)=647.577 E(VDW )=53.489 E(CDIH)=123.231 | | E(NOE )=715.176 E(PLAN)=45.920 | ------------------------------------------------------------------------------- NBONDS: found 9830 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9889 intra-atom interactions NBONDS: found 9952 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 10024 intra-atom interactions NBONDS: found 9980 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11783.985 E(kin)=5867.029 temperature=2907.359 | | Etotal =5916.956 grad(E)=122.951 E(BOND)=1719.927 E(ANGL)=2318.989 | | E(DIHE)=0.000 E(IMPR)=697.948 E(VDW )=57.238 E(CDIH)=146.554 | | E(NOE )=919.000 E(PLAN)=57.301 | ------------------------------------------------------------------------------- NBONDS: found 10049 intra-atom interactions NBONDS: found 10072 intra-atom interactions NBONDS: found 10074 intra-atom interactions NBONDS: found 10069 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 10025 intra-atom interactions NBONDS: found 10058 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11789.517 E(kin)=5938.713 temperature=2942.882 | | Etotal =5850.804 grad(E)=123.502 E(BOND)=1833.573 E(ANGL)=2365.900 | | E(DIHE)=0.000 E(IMPR)=707.600 E(VDW )=55.466 E(CDIH)=65.360 | | E(NOE )=756.701 E(PLAN)=66.205 | ------------------------------------------------------------------------------- NBONDS: found 10082 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10070 intra-atom interactions NBONDS: found 9986 intra-atom interactions NBONDS: found 10027 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10024 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11733.308 E(kin)=5932.630 temperature=2939.867 | | Etotal =5800.679 grad(E)=123.360 E(BOND)=1719.564 E(ANGL)=2386.171 | | E(DIHE)=0.000 E(IMPR)=711.681 E(VDW )=53.136 E(CDIH)=40.244 | | E(NOE )=850.021 E(PLAN)=39.862 | ------------------------------------------------------------------------------- NBONDS: found 10033 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10048 intra-atom interactions NBONDS: found 10055 intra-atom interactions NBONDS: found 10052 intra-atom interactions NBONDS: found 10078 intra-atom interactions NBONDS: found 10048 intra-atom interactions NBONDS: found 10033 intra-atom interactions NBONDS: found 10064 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11730.911 E(kin)=6168.256 temperature=3056.630 | | Etotal =5562.656 grad(E)=123.425 E(BOND)=1750.551 E(ANGL)=2229.975 | | E(DIHE)=0.000 E(IMPR)=615.784 E(VDW )=55.088 E(CDIH)=57.352 | | E(NOE )=805.785 E(PLAN)=48.121 | ------------------------------------------------------------------------------- NBONDS: found 10032 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10048 intra-atom interactions NBONDS: found 10029 intra-atom interactions NBONDS: found 10070 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10078 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11654.604 E(kin)=6023.798 temperature=2985.045 | | Etotal =5630.806 grad(E)=120.384 E(BOND)=1668.371 E(ANGL)=2290.113 | | E(DIHE)=0.000 E(IMPR)=697.056 E(VDW )=53.936 E(CDIH)=49.108 | | E(NOE )=818.817 E(PLAN)=53.405 | ------------------------------------------------------------------------------- NBONDS: found 10061 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10170 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10179 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11710.591 E(kin)=5767.846 temperature=2858.210 | | Etotal =5942.744 grad(E)=130.447 E(BOND)=2005.070 E(ANGL)=2228.564 | | E(DIHE)=0.000 E(IMPR)=762.760 E(VDW )=53.648 E(CDIH)=90.389 | | E(NOE )=757.249 E(PLAN)=45.065 | ------------------------------------------------------------------------------- NBONDS: found 10171 intra-atom interactions NBONDS: found 10159 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10178 intra-atom interactions NBONDS: found 10207 intra-atom interactions NBONDS: found 10205 intra-atom interactions NBONDS: found 10214 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10235 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11716.244 E(kin)=6088.723 temperature=3017.218 | | Etotal =5627.521 grad(E)=126.342 E(BOND)=1707.861 E(ANGL)=2359.961 | | E(DIHE)=0.000 E(IMPR)=759.879 E(VDW )=55.503 E(CDIH)=50.726 | | E(NOE )=660.154 E(PLAN)=33.437 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10250 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18957.795 E(kin)=6088.723 temperature=3017.218 | | Etotal =12869.072 grad(E)=311.245 E(BOND)=4269.652 E(ANGL)=5899.903 | | E(DIHE)=0.000 E(IMPR)=1899.697 E(VDW )=55.503 E(CDIH)=50.726 | | E(NOE )=660.154 E(PLAN)=33.437 | ------------------------------------------------------------------------------- NBONDS: found 10254 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10279 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10269 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10293 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13010.319 E(kin)=6543.564 temperature=3242.611 | | Etotal =6466.755 grad(E)=206.265 E(BOND)=2208.534 E(ANGL)=2762.590 | | E(DIHE)=0.000 E(IMPR)=782.011 E(VDW )=56.371 E(CDIH)=57.892 | | E(NOE )=558.507 E(PLAN)=40.850 | ------------------------------------------------------------------------------- NBONDS: found 10398 intra-atom interactions NBONDS: found 10442 intra-atom interactions NBONDS: found 10481 intra-atom interactions NBONDS: found 10496 intra-atom interactions NBONDS: found 10507 intra-atom interactions NBONDS: found 10545 intra-atom interactions NBONDS: found 10657 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12266.420 E(kin)=5963.854 temperature=2955.340 | | Etotal =6302.566 grad(E)=210.817 E(BOND)=2036.236 E(ANGL)=2676.079 | | E(DIHE)=0.000 E(IMPR)=832.998 E(VDW )=60.689 E(CDIH)=58.837 | | E(NOE )=607.161 E(PLAN)=30.566 | ------------------------------------------------------------------------------- NBONDS: found 10678 intra-atom interactions NBONDS: found 10691 intra-atom interactions NBONDS: found 10712 intra-atom interactions NBONDS: found 10698 intra-atom interactions NBONDS: found 10684 intra-atom interactions NBONDS: found 10713 intra-atom interactions NBONDS: found 10752 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12106.834 E(kin)=6050.198 temperature=2998.127 | | Etotal =6056.637 grad(E)=211.878 E(BOND)=1925.398 E(ANGL)=2616.439 | | E(DIHE)=0.000 E(IMPR)=886.153 E(VDW )=62.698 E(CDIH)=52.576 | | E(NOE )=469.665 E(PLAN)=43.709 | ------------------------------------------------------------------------------- NBONDS: found 10773 intra-atom interactions NBONDS: found 10727 intra-atom interactions NBONDS: found 10725 intra-atom interactions NBONDS: found 10702 intra-atom interactions NBONDS: found 10749 intra-atom interactions NBONDS: found 10758 intra-atom interactions NBONDS: found 10730 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12113.309 E(kin)=6217.482 temperature=3081.023 | | Etotal =5895.828 grad(E)=207.233 E(BOND)=2167.133 E(ANGL)=2335.235 | | E(DIHE)=0.000 E(IMPR)=687.265 E(VDW )=67.012 E(CDIH)=83.273 | | E(NOE )=504.031 E(PLAN)=51.880 | ------------------------------------------------------------------------------- NBONDS: found 10768 intra-atom interactions NBONDS: found 10842 intra-atom interactions NBONDS: found 10884 intra-atom interactions NBONDS: found 10881 intra-atom interactions NBONDS: found 10879 intra-atom interactions NBONDS: found 10815 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12066.221 E(kin)=5835.213 temperature=2891.593 | | Etotal =6231.008 grad(E)=214.467 E(BOND)=2134.128 E(ANGL)=2749.186 | | E(DIHE)=0.000 E(IMPR)=734.869 E(VDW )=67.990 E(CDIH)=77.527 | | E(NOE )=413.047 E(PLAN)=54.262 | ------------------------------------------------------------------------------- NBONDS: found 10856 intra-atom interactions NBONDS: found 10971 intra-atom interactions NBONDS: found 11027 intra-atom interactions NBONDS: found 10968 intra-atom interactions NBONDS: found 10918 intra-atom interactions NBONDS: found 10834 intra-atom interactions NBONDS: found 10844 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12150.400 E(kin)=5964.439 temperature=2955.630 | | Etotal =6185.960 grad(E)=211.490 E(BOND)=1975.685 E(ANGL)=2724.672 | | E(DIHE)=0.000 E(IMPR)=769.237 E(VDW )=66.274 E(CDIH)=80.481 | | E(NOE )=550.159 E(PLAN)=19.453 | ------------------------------------------------------------------------------- NBONDS: found 10878 intra-atom interactions NBONDS: found 10961 intra-atom interactions NBONDS: found 10968 intra-atom interactions NBONDS: found 10959 intra-atom interactions NBONDS: found 10983 intra-atom interactions NBONDS: found 10969 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12051.683 E(kin)=5800.797 temperature=2874.538 | | Etotal =6250.886 grad(E)=215.498 E(BOND)=2131.265 E(ANGL)=2636.419 | | E(DIHE)=0.000 E(IMPR)=781.165 E(VDW )=64.927 E(CDIH)=53.459 | | E(NOE )=548.032 E(PLAN)=35.620 | ------------------------------------------------------------------------------- NBONDS: found 10910 intra-atom interactions NBONDS: found 10875 intra-atom interactions NBONDS: found 10893 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:17-Aug-96 18:11:13 created by user: X-PLOR>ATOM 1 P GUA 1 12.534 4.260 9.546 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 12.539 4.127 9.231 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 15.639 2.482 6.501 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.665 4.043 6.878 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 14.808 1.905 7.071 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 11.913 6.349 7.262 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.109 2.980 6.840 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 10.616 5.494 6.250 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 12.282 4.024 6.021 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.956 4.607 5.062 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 9.995 3.997 5.932 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.858 3.448 4.557 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.900 2.407 5.839 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 10.567 4.170 5.395 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.444 3.971 3.705 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 10.198 5.520 4.511 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.680 3.952 3.049 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.433 4.025 1.319 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.270 4.181 2.304 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.255 1.327 3.695 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 9.860 2.951 1.770 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.226 2.955 2.039 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.915 4.069 0.739 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.387 4.459 1.714 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.462 4.518 0.654 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.181 4.527 1.718 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.678 3.695 2.150 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 11.608 4.049 3.440 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.303 5.025 2.994 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 8.446 4.790 4.849 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.813 4.215 4.355 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.080 4.680 5.569 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.680 0.773 7.091 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.687 3.280 6.953 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 11.216 2.322 5.169 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 9.829 1.742 7.814 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.966 3.916 6.442 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 11.854 -0.702 7.749 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 10.523 2.406 8.525 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.226 0.347 7.382 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.245 2.827 7.006 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.768 2.265 6.114 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.343 1.752 5.792 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.823 1.366 6.065 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 10.012 1.226 6.314 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.540 1.050 5.604 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.503 0.694 5.139 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 7.993 1.371 4.956 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.329 -0.131 4.690 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 8.450 3.268 3.787 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.188 1.331 2.806 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 8.687 2.633 1.126 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.044 0.949 2.221 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.890 -0.550 1.865 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.302 0.972 1.758 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.354 2.256 1.672 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 7.662 1.887 1.428 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 8.963 2.598 1.735 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.675 3.312 0.816 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.694 0.903 2.733 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 9.366 2.999 4.176 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.551 -0.120 4.593 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.897 2.061 3.413 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 8.581 0.784 4.881 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.989 0.955 4.137 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 9.125 2.069 4.559 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.292 0.724 5.355 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.517 1.685 5.141 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.276 2.580 5.009 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 9.152 -0.211 5.688 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.111 -2.146 6.550 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.470 -0.284 7.565 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.202 -2.306 6.919 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.931 -2.903 5.484 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.514 -3.195 4.903 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.152 -1.437 5.318 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.278 -2.579 6.147 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.681 -3.127 5.283 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.775 -2.619 5.459 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.167 -2.513 3.587 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.541 -2.398 3.765 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.378 -0.782 3.966 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.698 -0.532 3.776 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.599 -0.210 3.673 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.593 -0.913 4.612 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.724 0.701 3.034 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.273 -1.144 1.625 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 6.230 1.663 2.766 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.571 1.462 3.246 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.289 1.895 1.992 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.822 2.132 0.910 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.114 1.230 1.272 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.989 0.459 3.925 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.804 1.928 3.483 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.233 -2.314 4.338 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 7.160 -2.990 3.023 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.424 -2.468 5.013 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.389 -3.202 3.915 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.960 -3.316 3.770 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.233 -2.151 4.056 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.240 -2.874 5.608 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.076 -4.710 5.539 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.420 -6.546 5.004 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.649 -4.259 5.904 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.259 -4.190 4.659 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.749 -5.143 3.878 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 5.781 -3.777 4.324 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.343 -5.401 4.203 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 6.269 -5.370 2.175 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 4.623 -3.513 4.124 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.865 -4.066 2.297 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.091 -4.347 2.328 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.878 -3.633 1.534 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.689 -1.946 2.969 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.438 -1.541 2.085 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.383 -2.966 0.112 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.314 -3.492 -0.272 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 5.380 -2.970 -1.072 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.634 -1.435 0.562 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.051 1.090 0.695 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.451 0.811 0.839 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.524 1.803 1.121 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.499 0.775 -0.265 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 6.126 -1.136 1.939 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.332 -2.193 2.759 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.528 -2.123 2.649 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 4.747 -1.835 3.587 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.095 -4.082 3.103 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.997 -4.060 2.293 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.180 -3.808 3.559 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.566 -4.958 2.269 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.225 -4.747 2.759 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.064 -3.885 3.099 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 3.742 -4.227 3.589 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.591 -6.579 3.036 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 3.947 -5.921 4.754 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.257 -7.011 2.934 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.171 -5.365 4.611 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.914 -6.750 0.896 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.716 -5.546 2.498 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.738 -6.129 2.721 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.771 -5.194 2.019 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.684 -6.556 0.481 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 1.971 -4.566 0.710 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.486 -5.721 0.565 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.561 -4.490 0.061 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.154 -3.105 1.958 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.161 -3.373 1.931 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.281 -4.285 -1.958 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.754 -2.806 -1.812 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.279 -2.457 -1.389 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.090 -3.681 -2.074 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.881 -2.005 -1.755 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.437 -1.189 -0.103 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.352 -0.257 -0.406 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.969 0.367 2.128 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.457 0.625 0.677 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.410 -2.414 1.393 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.812 -2.770 2.276 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.439 -3.585 2.565 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.208 -3.644 0.207 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.623 -4.509 1.814 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.487 -4.819 1.262 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.469 -6.052 -0.176 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.619 -6.050 -1.620 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 1.868 -6.605 0.228 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 2.746 -5.734 -0.148 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.115 -6.270 0.232 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 2.086 -8.019 -0.359 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 2.214 -7.384 2.282 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.819 -8.296 0.162 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-5.284 -2.895 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -7.426 -5.561 -2.308 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.486 -7.333 -0.829 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -5.730 -6.250 -1.751 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -6.738 -6.059 -1.627 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -7.463 -5.206 -2.581 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.108 -5.174 -1.279 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.833 -6.215 -2.815 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -7.092 -5.126 -0.233 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.402 -6.032 0.016 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -5.507 -5.686 -0.997 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.659 -3.832 -0.246 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.062 -5.921 -3.444 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.761 -6.746 -3.169 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.890 -5.737 -2.551 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.008 -5.987 0.729 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.191 -7.398 -1.378 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.585 -7.265 0.251 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.744 -7.025 -1.954 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.694 -5.330 -1.446 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.148 -4.405 0.863 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.923 -6.037 -1.250 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -6.546 -4.520 1.011 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.745 -4.994 -1.840 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.574 -7.021 0.617 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.681 -6.018 -0.327 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.561 -5.213 -1.075 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -8.092 -6.289 -0.411 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -9.398 -6.381 -1.710 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.818 -6.994 -2.231 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.424 -7.108 2.003 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.536 -6.029 -1.257 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.125 -6.272 -0.185 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.363 -5.340 1.426 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.238 -6.000 -0.145 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.446 -4.924 3.225 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.382 -5.713 -0.531 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.287 -4.333 2.921 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -9.763 -3.846 2.559 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.132 -2.703 -0.413 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -8.911 -4.026 2.116 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.750 -5.190 1.679 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.455 -4.599 2.387 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.514 -5.289 2.431 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.885 -5.154 0.972 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.735 -5.221 2.377 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.574 -6.158 2.186 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.490 -6.009 0.893 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.599 -5.082 2.791 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.205 -5.392 2.055 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.863 -5.151 1.534 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.332 -4.267 2.659 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.278 -3.210 1.002 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.512 -3.933 3.561 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -9.994 -4.173 5.160 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.358 -4.916 0.866 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.027 -4.434 0.993 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -10.873 -5.235 3.701 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.933 -5.886 0.462 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -13.644 -5.963 0.053 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -14.187 -6.792 -0.268 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.502 -4.080 1.956 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.698 -3.712 2.478 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.127 -4.823 1.406 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.205 -5.121 2.529 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.530 -2.978 1.982 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.963 -2.343 -0.154 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -13.760 -2.757 3.943 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -12.368 -2.720 5.066 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.359 -2.780 3.690 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -13.479 -3.536 5.558 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.814 -3.161 3.336 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -12.496 -2.077 5.058 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.520 -2.972 3.791 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -16.074 -2.756 4.101 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.961 -3.450 1.286 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.268 -3.713 4.990 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -13.805 -2.630 8.231 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.465 -4.176 -0.231 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -14.965 -5.696 6.309 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.727 -3.179 4.901 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -13.509 -3.769 4.880 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -14.264 -3.166 1.469 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.914 -1.859 3.328 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.523 -3.238 -0.915 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 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342 C4 ADE 11 -14.759 -1.239 2.079 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.628 -0.246 0.816 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -15.551 0.255 -1.945 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -12.710 2.899 5.672 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.908 0.149 -2.154 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.808 -1.174 1.469 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -13.799 -0.454 6.470 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.120 -0.533 4.181 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.587 1.100 5.117 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.250 -1.636 -1.464 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.456 -1.133 3.551 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.224 -0.410 3.702 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.883 -1.311 2.227 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.206 1.670 2.357 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -14.111 1.343 1.476 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.492 1.256 -0.288 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -15.014 2.660 -1.329 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -15.062 0.165 1.538 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.416 0.915 1.354 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.603 1.910 1.582 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.040 3.021 3.331 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.825 4.055 4.637 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.522 2.789 5.064 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.502 3.495 4.392 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.989 5.010 3.859 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.331 4.011 -0.299 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -13.516 5.023 -0.785 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.524 5.350 3.197 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.544 5.509 1.037 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -12.489 4.803 -0.230 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -10.309 4.565 3.331 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.132 3.943 3.274 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.815 4.351 1.623 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.720 2.795 -0.518 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -12.859 2.724 0.420 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.677 4.895 2.498 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.147 5.286 0.369 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.630 4.999 -0.015 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -14.741 5.099 -0.297 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.730 4.801 4.676 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -12.819 4.645 2.195 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -13.274 5.325 1.693 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.297 4.240 3.341 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.011 5.515 2.907 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -11.098 4.672 -1.661 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.071 4.405 0.554 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -10.153 6.029 3.869 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -11.200 6.649 2.035 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.640 5.144 0.416 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.986 5.616 2.093 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.207 5.973 4.119 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -8.884 7.102 4.959 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -8.921 7.316 3.877 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.725 4.565 3.351 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.225 7.404 3.569 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.302 7.518 3.003 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.560 7.803 2.468 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.182 6.998 2.634 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.821 6.376 0.109 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -8.033 7.315 -0.093 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -6.937 6.469 1.774 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.169 5.473 1.484 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.661 6.008 0.501 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.452 5.895 1.337 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -8.570 5.655 -0.494 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -8.196 7.534 -1.253 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -5.948 7.004 -0.437 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.493 7.191 -0.053 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.909 6.240 -1.434 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.631 8.563 0.153 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.190 8.304 3.212 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -9.487 8.570 0.070 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.764 7.012 -0.784 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.547 5.660 -0.324 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.447 5.468 2.977 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.661 5.097 2.542 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.712 7.171 2.256 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.107 6.023 0.074 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -5.918 6.194 2.893 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.718 7.638 1.706 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.869 7.017 1.077 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.626 5.496 -1.230 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -5.884 6.457 2.415 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.701 7.667 -0.611 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.244 6.902 -1.877 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.293 8.617 1.866 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -4.999 7.867 0.638 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.650 7.840 -1.156 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -6.080 7.519 -1.300 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.111 7.486 -2.568 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.647 7.862 -1.410 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -3.944 7.012 -0.915 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.779 7.395 -1.289 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.278 6.858 -2.752 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.545 5.760 0.590 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.310 7.329 -0.212 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -6.235 6.017 -4.233 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.890 5.837 -3.146 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.566 7.100 -3.632 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.485 4.870 -3.326 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.456 6.489 -3.697 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -4.236 8.399 0.453 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -4.270 8.615 -2.225 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.438 7.081 -4.716 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -6.195 6.198 -5.265 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -4.547 7.341 1.258 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.319 7.252 1.331 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -3.816 7.252 0.885 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -5.059 4.683 0.242 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.023 7.563 -0.660 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.005 7.219 -1.255 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -5.101 7.409 -1.527 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.862 8.224 -1.716 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.953 6.972 -1.875 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.807 6.230 -2.153 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.849 6.450 -3.057 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -2.329 8.025 -3.043 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.685 7.251 -4.842 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -2.435 8.869 -1.811 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.709 7.034 -2.523 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.037 6.660 -3.301 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.629 5.637 -4.706 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -1.603 6.915 -1.988 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.408 5.927 -1.928 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.774 5.293 -4.462 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.422 5.147 -4.187 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -1.754 5.405 -3.846 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.901 3.473 -2.547 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.282 3.747 -2.921 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.459 3.663 -1.552 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.672 4.318 -0.875 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.291 3.418 -2.200 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.550 2.321 -2.810 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -1.996 3.043 -0.083 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.247 3.507 0.266 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.603 3.052 1.031 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.229 2.949 0.891 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.211 2.622 0.954 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -1.995 4.191 -0.439 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.528 3.711 0.518 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -0.612 4.756 -2.881 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.261 3.744 -2.089 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -0.970 4.503 -3.949 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.807 3.246 -4.627 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.298 5.133 -2.788 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -0.744 5.215 -0.816 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.203 4.447 -4.700 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -0.915 4.837 -7.038 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.165 6.125 -6.228 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -2.865 4.329 -7.378 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.787 4.203 -5.592 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.250 3.152 -6.620 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.528 4.513 -5.607 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -1.214 3.172 -5.936 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.110 3.745 -5.560 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.441 2.508 -5.429 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.492 1.818 -4.631 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -1.265 1.278 -5.862 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.289 1.056 -4.505 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.099 2.765 -3.972 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.628 3.732 -3.294 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -1.691 2.499 -3.044 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.661 0.970 -3.578 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.378 0.149 -3.494 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.729 1.592 -1.586 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.521 2.640 -0.911 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.009 3.106 0.012 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.203 2.135 -0.866 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.380 1.252 -0.476 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.088 3.647 -2.027 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.272 2.847 -1.004 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.433 1.875 -5.430 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.284 1.298 -4.681 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.607 1.592 -4.868 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 1.130 1.870 -5.792 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.224 2.181 -6.018 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.048 3.425 -4.611 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.406 2.359 -6.203 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.536 2.166 -7.432 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.588 2.370 -8.391 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 -0.138 1.915 -8.117 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 0.386 1.590 -6.681 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 0.376 -0.576 -6.660 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.902 -0.089 -6.487 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.945 1.578 -5.910 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.763 -0.475 -6.821 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 0.617 -0.101 -5.077 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 0.725 -1.034 -5.569 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.811 -0.651 -4.805 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.200 -1.720 -3.960 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.265 -0.204 -4.110 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.094 1.885 -3.683 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.135 0.932 -3.232 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.742 -0.938 -3.224 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.092 -1.115 -3.064 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.925 1.435 -2.263 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.314 2.539 -1.833 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.749 1.704 -0.213 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.695 1.993 -0.083 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.656 0.681 -1.087 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.468 2.173 -3.048 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.200 2.254 -2.036 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.314 -0.715 -5.380 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.769 0.387 -3.801 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 3.403 -0.173 -5.196 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 3.041 -0.501 -5.029 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.511 0.465 -5.876 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.464 1.048 -4.979 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 3.031 0.500 -6.078 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 4.064 0.195 -6.786 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.280 0.992 -8.118 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.554 0.337 -7.758 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 2.742 -2.324 -6.121 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.987 -1.174 -6.965 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.718 -2.173 -5.498 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.342 -0.739 -6.593 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.330 -1.989 -6.130 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 3.436 -1.719 -5.747 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.794 -1.900 -5.438 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.351 -2.432 -3.909 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.561 -2.355 -4.065 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.624 -1.008 -4.604 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.694 0.015 -4.046 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.166 -0.493 -4.358 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.718 -0.178 -2.606 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.717 -1.097 -4.056 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.087 0.329 -1.933 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.037 0.203 -0.423 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.498 1.461 -2.101 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.434 1.673 -1.120 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.246 2.185 -1.866 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.239 0.770 -2.979 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.209 -2.747 -5.019 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 4.815 -1.785 -2.978 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.970 -1.675 -4.959 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.301 -2.043 -4.192 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 4.385 -2.203 -5.488 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.658 -0.111 -5.649 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.289 0.751 -5.182 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.508 -1.490 -7.037 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 7.302 -0.191 -7.644 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 5.647 -0.483 -7.275 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.208 -0.941 -6.223 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.446 -1.376 -5.335 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 7.528 -3.274 -4.408 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.955 1.572 -5.332 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.466 -1.700 -4.449 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 6.574 -1.967 -4.681 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.892 -2.367 -4.802 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.978 -1.550 -3.460 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.116 -2.748 -2.361 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.509 -0.267 -3.023 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.265 0.738 -2.121 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.087 0.062 -0.906 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.927 -1.356 -0.732 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.309 -0.964 -0.223 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.508 -1.502 -0.480 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.133 -0.901 0.841 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.827 1.364 -0.599 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.427 0.450 0.394 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.512 -2.445 -0.521 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.609 0.646 -0.350 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 8.356 -0.892 -2.151 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.582 -0.187 -3.092 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.089 -1.339 -3.756 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.996 -0.053 -2.994 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.830 -2.499 -3.961 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.834 -2.131 -3.621 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.603 -2.037 -4.167 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 9.395 -3.280 -1.581 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 9.088 -0.832 -4.576 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.198 -0.778 -3.843 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 7.881 -3.194 -3.590 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.679 -0.434 -6.044 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 8.947 -3.968 -5.413 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 8.853 -3.282 -6.112 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.335 -1.954 -4.108 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.777 -2.548 -3.959 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 10.004 -2.255 -2.209 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.019 -0.083 -4.395 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.964 -1.892 -3.268 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.345 -3.018 -2.375 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 11.349 -0.659 -2.417 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.757 -1.501 -1.411 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.557 -1.436 -0.902 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.872 -1.559 -1.142 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.096 0.052 -2.174 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.529 -0.785 -2.415 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.175 1.594 -1.572 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 10.415 -0.307 0.871 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 8.827 1.100 -0.172 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.299 2.342 -1.956 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 9.558 2.231 -1.337 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.985 1.420 -1.617 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.344 2.259 0.203 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.772 0.045 -2.939 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.572 0.250 -2.275 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.897 -2.609 -0.480 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.487 -0.738 -0.519 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 12.020 -3.233 -1.090 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.826 0.064 -1.319 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.371 -2.596 -2.146 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.458 -0.789 -2.069 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 12.188 -1.999 -1.446 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.855 -3.250 -1.941 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.284 -2.815 -3.624 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 12.987 0.816 -3.586 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.283 -1.728 -2.851 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.719 -1.497 -1.505 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.418 -2.489 -2.297 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.103 -1.536 -0.672 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.824 0.601 -2.130 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.279 -0.944 -0.097 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 11.811 3.719 -0.655 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.133 2.770 -0.821 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.180 0.088 -0.601 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.039 3.391 -0.414 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.613 0.247 -1.447 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.571 1.233 -1.060 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 13.317 2.183 0.181 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.145 1.616 2.050 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.455 1.764 -0.234 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.743 2.637 -1.259 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.580 2.792 -0.897 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.288 2.366 0.085 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 8.750 2.678 -0.135 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.932 1.677 -0.904 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.395 1.438 -1.677 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.326 1.483 -0.128 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.419 2.178 -1.232 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.536 3.381 -0.145 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.774 -0.015 1.651 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 14.265 1.277 -1.129 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 14.355 -1.290 -1.802 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.012 -0.633 -0.945 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.812 1.926 -2.611 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 =5885.384 grad(E)=208.500 E(BOND)=1937.086 E(ANGL)=2618.492 | | E(DIHE)=0.000 E(IMPR)=689.358 E(VDW )=62.947 E(CDIH)=58.680 | | E(NOE )=489.956 E(PLAN)=28.866 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 5885.38 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 18098 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =28125.157 grad(E)=174.703 E(BOND)=2410.451 E(ANGL)=7971.539 | | E(DIHE)=0.000 E(IMPR)=1781.846 E(VDW )=202.245 E(CDIH)=1279.308 | | E(NOE )=14166.474 E(PLAN)=313.295 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 28125.2 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10855 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14265.445 E(kin)=6084.541 temperature=3015.145 | | Etotal =8180.905 grad(E)=243.898 E(BOND)=1937.086 E(ANGL)=2618.492 | | E(DIHE)=0.000 E(IMPR)=689.358 E(VDW )=69.953 E(CDIH)=2347.193 | | E(NOE )=489.956 E(PLAN)=28.866 | ------------------------------------------------------------------------------- NBONDS: found 10857 intra-atom interactions NBONDS: found 10818 intra-atom interactions NBONDS: found 10800 intra-atom interactions NBONDS: found 10812 intra-atom interactions NBONDS: found 10790 intra-atom interactions NBONDS: found 10760 intra-atom interactions NBONDS: found 10741 intra-atom interactions NBONDS: found 10634 intra-atom interactions NBONDS: found 10614 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10494 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10407 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11993.772 E(kin)=6127.716 temperature=3036.541 | | Etotal =5866.057 grad(E)=199.533 E(BOND)=1864.495 E(ANGL)=2549.716 | | E(DIHE)=0.000 E(IMPR)=689.313 E(VDW )=60.232 E(CDIH)=67.741 | | E(NOE )=618.092 E(PLAN)=16.467 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02934 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10393 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12000.452 E(kin)=6127.716 temperature=3036.541 | | Etotal =5872.736 grad(E)=199.533 E(BOND)=1864.495 E(ANGL)=2549.716 | | E(DIHE)=0.000 E(IMPR)=689.313 E(VDW )=66.912 E(CDIH)=67.741 | | E(NOE )=618.092 E(PLAN)=16.467 | ------------------------------------------------------------------------------- NBONDS: found 10422 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10396 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10336 intra-atom interactions NBONDS: found 10308 intra-atom interactions NBONDS: found 10310 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10312 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10290 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11687.939 E(kin)=5828.455 temperature=2888.244 | | Etotal =5859.484 grad(E)=203.822 E(BOND)=1922.476 E(ANGL)=2496.952 | | E(DIHE)=0.000 E(IMPR)=756.918 E(VDW )=60.611 E(CDIH)=21.877 | | E(NOE )=577.874 E(PLAN)=22.776 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995946 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10289 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11694.603 E(kin)=5828.455 temperature=2888.244 | | Etotal =5866.147 grad(E)=203.823 E(BOND)=1922.476 E(ANGL)=2496.952 | | E(DIHE)=0.000 E(IMPR)=756.918 E(VDW )=67.275 E(CDIH)=21.877 | | E(NOE )=577.874 E(PLAN)=22.776 | ------------------------------------------------------------------------------- NBONDS: found 10257 intra-atom interactions NBONDS: found 10264 intra-atom interactions NBONDS: found 10264 intra-atom interactions NBONDS: found 10196 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10038 intra-atom interactions NBONDS: found 9986 intra-atom interactions NBONDS: found 9960 intra-atom interactions NBONDS: found 9946 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11276.405 E(kin)=5913.957 temperature=2930.614 | | Etotal =5362.448 grad(E)=197.931 E(BOND)=1723.468 E(ANGL)=2271.813 | | E(DIHE)=0.000 E(IMPR)=723.313 E(VDW )=56.961 E(CDIH)=20.601 | | E(NOE )=520.133 E(PLAN)=46.159 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02829 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9920 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11282.614 E(kin)=5913.957 temperature=2930.614 | | Etotal =5368.657 grad(E)=197.931 E(BOND)=1723.468 E(ANGL)=2271.813 | | E(DIHE)=0.000 E(IMPR)=723.313 E(VDW )=63.170 E(CDIH)=20.601 | | E(NOE )=520.133 E(PLAN)=46.159 | ------------------------------------------------------------------------------- NBONDS: found 9944 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9900 intra-atom interactions NBONDS: found 9882 intra-atom interactions NBONDS: found 9918 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9866 intra-atom interactions NBONDS: found 9788 intra-atom interactions NBONDS: found 9776 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11160.669 E(kin)=5778.807 temperature=2863.641 | | Etotal =5381.863 grad(E)=193.258 E(BOND)=1794.939 E(ANGL)=2421.610 | | E(DIHE)=0.000 E(IMPR)=641.518 E(VDW )=56.922 E(CDIH)=4.325 | | E(NOE )=424.631 E(PLAN)=37.918 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02273 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9770 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11166.849 E(kin)=5778.807 temperature=2863.641 | | Etotal =5388.042 grad(E)=193.259 E(BOND)=1794.939 E(ANGL)=2421.610 | | E(DIHE)=0.000 E(IMPR)=641.518 E(VDW )=63.101 E(CDIH)=4.325 | | E(NOE )=424.631 E(PLAN)=37.918 | ------------------------------------------------------------------------------- NBONDS: found 9818 intra-atom interactions NBONDS: found 9799 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9839 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9804 intra-atom interactions NBONDS: found 9755 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11132.651 E(kin)=5526.679 temperature=2738.701 | | Etotal =5605.973 grad(E)=203.826 E(BOND)=1841.575 E(ANGL)=2306.391 | | E(DIHE)=0.000 E(IMPR)=834.511 E(VDW )=63.532 E(CDIH)=21.555 | | E(NOE )=502.676 E(PLAN)=35.732 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995891 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9717 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11139.503 E(kin)=5526.679 temperature=2738.701 | | Etotal =5612.825 grad(E)=203.827 E(BOND)=1841.575 E(ANGL)=2306.391 | | E(DIHE)=0.000 E(IMPR)=834.511 E(VDW )=70.384 E(CDIH)=21.555 | | E(NOE )=502.676 E(PLAN)=35.732 | ------------------------------------------------------------------------------- NBONDS: found 9685 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9562 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9472 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10741.477 E(kin)=5647.115 temperature=2798.383 | | Etotal =5094.362 grad(E)=198.266 E(BOND)=1727.345 E(ANGL)=2123.655 | | E(DIHE)=0.000 E(IMPR)=719.469 E(VDW )=67.366 E(CDIH)=29.381 | | E(NOE )=398.391 E(PLAN)=28.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03644 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9477 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10748.754 E(kin)=5647.115 temperature=2798.383 | | Etotal =5101.638 grad(E)=198.267 E(BOND)=1727.345 E(ANGL)=2123.655 | | E(DIHE)=0.000 E(IMPR)=719.469 E(VDW )=74.642 E(CDIH)=29.381 | | E(NOE )=398.391 E(PLAN)=28.754 | ------------------------------------------------------------------------------- NBONDS: found 9536 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9492 intra-atom interactions NBONDS: found 9548 intra-atom interactions NBONDS: found 9530 intra-atom interactions NBONDS: found 9474 intra-atom interactions NBONDS: found 9481 intra-atom interactions NBONDS: found 9431 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10507.051 E(kin)=5361.809 temperature=2657.001 | | Etotal =5145.242 grad(E)=198.654 E(BOND)=1794.552 E(ANGL)=2219.796 | | E(DIHE)=0.000 E(IMPR)=655.829 E(VDW )=65.858 E(CDIH)=12.369 | | E(NOE )=370.834 E(PLAN)=26.004 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00264 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9428 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10514.102 E(kin)=5361.809 temperature=2657.001 | | Etotal =5152.293 grad(E)=198.655 E(BOND)=1794.552 E(ANGL)=2219.796 | | E(DIHE)=0.000 E(IMPR)=655.829 E(VDW )=72.909 E(CDIH)=12.369 | | E(NOE )=370.834 E(PLAN)=26.004 | ------------------------------------------------------------------------------- NBONDS: found 9301 intra-atom interactions NBONDS: found 9220 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9123 intra-atom interactions NBONDS: found 9129 intra-atom interactions NBONDS: found 9154 intra-atom interactions NBONDS: found 9110 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10324.881 E(kin)=5229.144 temperature=2591.260 | | Etotal =5095.737 grad(E)=192.019 E(BOND)=1850.956 E(ANGL)=2086.417 | | E(DIHE)=0.000 E(IMPR)=721.498 E(VDW )=54.321 E(CDIH)=22.990 | | E(NOE )=337.803 E(PLAN)=21.752 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996639 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9108 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10330.519 E(kin)=5229.144 temperature=2591.260 | | Etotal =5101.376 grad(E)=192.019 E(BOND)=1850.956 E(ANGL)=2086.417 | | E(DIHE)=0.000 E(IMPR)=721.498 E(VDW )=59.960 E(CDIH)=22.990 | | E(NOE )=337.803 E(PLAN)=21.752 | ------------------------------------------------------------------------------- NBONDS: found 9142 intra-atom interactions NBONDS: found 9038 intra-atom interactions NBONDS: found 8934 intra-atom interactions NBONDS: found 8960 intra-atom interactions NBONDS: found 9011 intra-atom interactions NBONDS: found 8963 intra-atom interactions NBONDS: found 8892 intra-atom interactions NBONDS: found 8821 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10147.819 E(kin)=5129.898 temperature=2542.080 | | Etotal =5017.921 grad(E)=194.730 E(BOND)=1711.704 E(ANGL)=2196.750 | | E(DIHE)=0.000 E(IMPR)=589.049 E(VDW )=52.254 E(CDIH)=2.550 | | E(NOE )=435.379 E(PLAN)=30.235 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996894 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8817 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10153.136 E(kin)=5129.898 temperature=2542.080 | | Etotal =5023.238 grad(E)=194.731 E(BOND)=1711.704 E(ANGL)=2196.750 | | E(DIHE)=0.000 E(IMPR)=589.049 E(VDW )=57.572 E(CDIH)=2.550 | | E(NOE )=435.379 E(PLAN)=30.235 | ------------------------------------------------------------------------------- NBONDS: found 8780 intra-atom interactions NBONDS: found 8693 intra-atom interactions NBONDS: found 8672 intra-atom interactions NBONDS: found 8620 intra-atom interactions NBONDS: found 8599 intra-atom interactions NBONDS: found 8537 intra-atom interactions NBONDS: found 8519 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9946.678 E(kin)=5156.233 temperature=2555.130 | | Etotal =4790.445 grad(E)=186.652 E(BOND)=1548.207 E(ANGL)=2019.801 | | E(DIHE)=0.000 E(IMPR)=749.077 E(VDW )=49.756 E(CDIH)=16.757 | | E(NOE )=361.938 E(PLAN)=44.910 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02205 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8464 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9951.716 E(kin)=5156.233 temperature=2555.130 | | Etotal =4795.483 grad(E)=186.652 E(BOND)=1548.207 E(ANGL)=2019.801 | | E(DIHE)=0.000 E(IMPR)=749.077 E(VDW )=54.794 E(CDIH)=16.757 | | E(NOE )=361.938 E(PLAN)=44.910 | ------------------------------------------------------------------------------- NBONDS: found 8395 intra-atom interactions NBONDS: found 8323 intra-atom interactions NBONDS: found 8298 intra-atom interactions NBONDS: found 8350 intra-atom interactions NBONDS: found 8329 intra-atom interactions NBONDS: found 8349 intra-atom interactions NBONDS: found 8285 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9818.634 E(kin)=4824.821 temperature=2390.901 | | Etotal =4993.813 grad(E)=187.875 E(BOND)=1588.407 E(ANGL)=2104.593 | | E(DIHE)=0.000 E(IMPR)=771.847 E(VDW )=63.437 E(CDIH)=21.569 | | E(NOE )=412.631 E(PLAN)=31.329 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975878 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8316 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9825.328 E(kin)=4824.821 temperature=2390.901 | | Etotal =5000.507 grad(E)=187.877 E(BOND)=1588.407 E(ANGL)=2104.593 | | E(DIHE)=0.000 E(IMPR)=771.847 E(VDW )=70.131 E(CDIH)=21.569 | | E(NOE )=412.631 E(PLAN)=31.329 | ------------------------------------------------------------------------------- NBONDS: found 8313 intra-atom interactions NBONDS: found 8341 intra-atom interactions NBONDS: found 8355 intra-atom interactions NBONDS: found 8343 intra-atom interactions NBONDS: found 8327 intra-atom interactions NBONDS: found 8328 intra-atom interactions NBONDS: found 8393 intra-atom interactions NBONDS: found 8353 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9676.845 E(kin)=4912.889 temperature=2434.543 | | Etotal =4763.956 grad(E)=190.262 E(BOND)=1594.623 E(ANGL)=2117.713 | | E(DIHE)=0.000 E(IMPR)=614.093 E(VDW )=69.900 E(CDIH)=30.181 | | E(NOE )=317.802 E(PLAN)=19.644 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01439 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8324 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9684.151 E(kin)=4912.889 temperature=2434.543 | | Etotal =4771.263 grad(E)=190.263 E(BOND)=1594.623 E(ANGL)=2117.713 | | E(DIHE)=0.000 E(IMPR)=614.093 E(VDW )=77.206 E(CDIH)=30.181 | | E(NOE )=317.802 E(PLAN)=19.644 | ------------------------------------------------------------------------------- NBONDS: found 8295 intra-atom interactions NBONDS: found 8254 intra-atom interactions NBONDS: found 8217 intra-atom interactions NBONDS: found 8199 intra-atom interactions NBONDS: found 8228 intra-atom interactions NBONDS: found 8164 intra-atom interactions NBONDS: found 8076 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9434.214 E(kin)=4685.519 temperature=2321.871 | | Etotal =4748.695 grad(E)=187.003 E(BOND)=1555.191 E(ANGL)=1988.642 | | E(DIHE)=0.000 E(IMPR)=696.210 E(VDW )=54.985 E(CDIH)=15.462 | | E(NOE )=406.513 E(PLAN)=31.692 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988030 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8037 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9439.726 E(kin)=4685.519 temperature=2321.871 | | Etotal =4754.207 grad(E)=187.005 E(BOND)=1555.191 E(ANGL)=1988.642 | | E(DIHE)=0.000 E(IMPR)=696.210 E(VDW )=60.497 E(CDIH)=15.462 | | E(NOE )=406.513 E(PLAN)=31.692 | ------------------------------------------------------------------------------- NBONDS: found 8051 intra-atom interactions NBONDS: found 7992 intra-atom interactions NBONDS: found 8035 intra-atom interactions NBONDS: found 8086 intra-atom interactions NBONDS: found 8111 intra-atom interactions NBONDS: found 8084 intra-atom interactions NBONDS: found 8054 intra-atom interactions NBONDS: found 8148 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9356.856 E(kin)=4400.178 temperature=2180.473 | | Etotal =4956.678 grad(E)=190.447 E(BOND)=1739.548 E(ANGL)=2028.050 | | E(DIHE)=0.000 E(IMPR)=725.135 E(VDW )=62.458 E(CDIH)=14.151 | | E(NOE )=356.735 E(PLAN)=30.599 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948032 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8169 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9363.155 E(kin)=4400.178 temperature=2180.473 | | Etotal =4962.977 grad(E)=190.448 E(BOND)=1739.548 E(ANGL)=2028.050 | | E(DIHE)=0.000 E(IMPR)=725.135 E(VDW )=68.757 E(CDIH)=14.151 | | E(NOE )=356.735 E(PLAN)=30.599 | ------------------------------------------------------------------------------- NBONDS: found 8195 intra-atom interactions NBONDS: found 8172 intra-atom interactions NBONDS: found 8191 intra-atom interactions NBONDS: found 8225 intra-atom interactions NBONDS: found 8249 intra-atom interactions NBONDS: found 8267 intra-atom interactions NBONDS: found 8270 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9088.477 E(kin)=4528.106 temperature=2243.867 | | Etotal =4560.371 grad(E)=181.657 E(BOND)=1443.684 E(ANGL)=2008.600 | | E(DIHE)=0.000 E(IMPR)=616.636 E(VDW )=73.597 E(CDIH)=20.011 | | E(NOE )=361.813 E(PLAN)=36.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997274 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8216 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9095.976 E(kin)=4528.106 temperature=2243.867 | | Etotal =4567.870 grad(E)=181.659 E(BOND)=1443.684 E(ANGL)=2008.600 | | E(DIHE)=0.000 E(IMPR)=616.636 E(VDW )=81.095 E(CDIH)=20.011 | | E(NOE )=361.813 E(PLAN)=36.031 | ------------------------------------------------------------------------------- NBONDS: found 8163 intra-atom interactions NBONDS: found 8213 intra-atom interactions NBONDS: found 8211 intra-atom interactions NBONDS: found 8231 intra-atom interactions NBONDS: found 8216 intra-atom interactions NBONDS: found 8225 intra-atom interactions NBONDS: found 8250 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8907.236 E(kin)=4526.529 temperature=2243.085 | | Etotal =4380.708 grad(E)=179.674 E(BOND)=1421.595 E(ANGL)=2008.667 | | E(DIHE)=0.000 E(IMPR)=478.512 E(VDW )=78.196 E(CDIH)=22.659 | | E(NOE )=346.945 E(PLAN)=24.134 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01958 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8237 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8915.150 E(kin)=4526.529 temperature=2243.085 | | Etotal =4388.621 grad(E)=179.677 E(BOND)=1421.595 E(ANGL)=2008.667 | | E(DIHE)=0.000 E(IMPR)=478.512 E(VDW )=86.109 E(CDIH)=22.659 | | E(NOE )=346.945 E(PLAN)=24.134 | ------------------------------------------------------------------------------- NBONDS: found 8230 intra-atom interactions NBONDS: found 8268 intra-atom interactions NBONDS: found 8244 intra-atom interactions NBONDS: found 8250 intra-atom interactions NBONDS: found 8264 intra-atom interactions NBONDS: found 8319 intra-atom interactions NBONDS: found 8307 intra-atom interactions NBONDS: found 8268 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8698.557 E(kin)=4131.804 temperature=2047.482 | | Etotal =4566.753 grad(E)=186.797 E(BOND)=1484.122 E(ANGL)=1979.383 | | E(DIHE)=0.000 E(IMPR)=620.983 E(VDW )=87.000 E(CDIH)=26.485 | | E(NOE )=344.970 E(PLAN)=23.811 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.952317 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8268 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8707.440 E(kin)=4131.804 temperature=2047.482 | | Etotal =4575.636 grad(E)=186.799 E(BOND)=1484.122 E(ANGL)=1979.383 | | E(DIHE)=0.000 E(IMPR)=620.983 E(VDW )=95.882 E(CDIH)=26.485 | | E(NOE )=344.970 E(PLAN)=23.811 | ------------------------------------------------------------------------------- NBONDS: found 8221 intra-atom interactions NBONDS: found 8267 intra-atom interactions NBONDS: found 8252 intra-atom interactions NBONDS: found 8219 intra-atom interactions NBONDS: found 8144 intra-atom interactions NBONDS: found 8174 intra-atom interactions NBONDS: found 8192 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8430.909 E(kin)=4258.345 temperature=2110.189 | | Etotal =4172.563 grad(E)=174.191 E(BOND)=1398.891 E(ANGL)=1776.376 | | E(DIHE)=0.000 E(IMPR)=592.625 E(VDW )=90.621 E(CDIH)=6.366 | | E(NOE )=283.172 E(PLAN)=24.512 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00485 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8219 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8440.081 E(kin)=4258.345 temperature=2110.189 | | Etotal =4181.736 grad(E)=174.191 E(BOND)=1398.891 E(ANGL)=1776.376 | | E(DIHE)=0.000 E(IMPR)=592.625 E(VDW )=99.794 E(CDIH)=6.366 | | E(NOE )=283.172 E(PLAN)=24.512 | ------------------------------------------------------------------------------- NBONDS: found 8231 intra-atom interactions NBONDS: found 8238 intra-atom interactions NBONDS: found 8241 intra-atom interactions NBONDS: found 8282 intra-atom interactions NBONDS: found 8286 intra-atom interactions NBONDS: found 8255 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8290.058 E(kin)=4147.489 temperature=2055.255 | | Etotal =4142.569 grad(E)=171.413 E(BOND)=1367.026 E(ANGL)=1824.580 | | E(DIHE)=0.000 E(IMPR)=505.906 E(VDW )=122.533 E(CDIH)=11.295 | | E(NOE )=268.752 E(PLAN)=42.477 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00256 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8268 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8302.778 E(kin)=4147.489 temperature=2055.255 | | Etotal =4155.289 grad(E)=171.416 E(BOND)=1367.026 E(ANGL)=1824.580 | | E(DIHE)=0.000 E(IMPR)=505.906 E(VDW )=135.253 E(CDIH)=11.295 | | E(NOE )=268.752 E(PLAN)=42.477 | ------------------------------------------------------------------------------- NBONDS: found 8306 intra-atom interactions NBONDS: found 8314 intra-atom interactions NBONDS: found 8323 intra-atom interactions NBONDS: found 8269 intra-atom interactions NBONDS: found 8278 intra-atom interactions NBONDS: found 8275 intra-atom interactions NBONDS: found 8237 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8139.302 E(kin)=4066.689 temperature=2015.215 | | Etotal =4072.613 grad(E)=172.656 E(BOND)=1370.365 E(ANGL)=1682.450 | | E(DIHE)=0.000 E(IMPR)=565.717 E(VDW )=110.125 E(CDIH)=12.436 | | E(NOE )=299.013 E(PLAN)=32.507 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00761 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8231 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8150.625 E(kin)=4066.689 temperature=2015.215 | | Etotal =4083.936 grad(E)=172.658 E(BOND)=1370.365 E(ANGL)=1682.450 | | E(DIHE)=0.000 E(IMPR)=565.717 E(VDW )=121.448 E(CDIH)=12.436 | | E(NOE )=299.013 E(PLAN)=32.507 | ------------------------------------------------------------------------------- NBONDS: found 8223 intra-atom interactions NBONDS: found 8243 intra-atom interactions NBONDS: found 8191 intra-atom interactions NBONDS: found 8137 intra-atom interactions NBONDS: found 8202 intra-atom interactions NBONDS: found 8200 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7868.415 E(kin)=3951.042 temperature=1957.907 | | Etotal =3917.373 grad(E)=176.568 E(BOND)=1340.284 E(ANGL)=1720.246 | | E(DIHE)=0.000 E(IMPR)=545.367 E(VDW )=92.071 E(CDIH)=3.148 | | E(NOE )=195.854 E(PLAN)=20.403 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00405 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8198 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7877.400 E(kin)=3951.042 temperature=1957.907 | | Etotal =3926.358 grad(E)=176.570 E(BOND)=1340.284 E(ANGL)=1720.246 | | E(DIHE)=0.000 E(IMPR)=545.367 E(VDW )=101.055 E(CDIH)=3.148 | | E(NOE )=195.854 E(PLAN)=20.403 | ------------------------------------------------------------------------------- NBONDS: found 8156 intra-atom interactions NBONDS: found 8116 intra-atom interactions NBONDS: found 8077 intra-atom interactions NBONDS: found 8096 intra-atom interactions NBONDS: found 8114 intra-atom interactions NBONDS: found 8074 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7787.909 E(kin)=3814.270 temperature=1890.131 | | Etotal =3973.640 grad(E)=168.667 E(BOND)=1288.020 E(ANGL)=1597.082 | | E(DIHE)=0.000 E(IMPR)=633.576 E(VDW )=84.649 E(CDIH)=14.455 | | E(NOE )=328.318 E(PLAN)=27.540 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994806 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8047 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7795.913 E(kin)=3814.270 temperature=1890.131 | | Etotal =3981.644 grad(E)=168.666 E(BOND)=1288.020 E(ANGL)=1597.082 | | E(DIHE)=0.000 E(IMPR)=633.576 E(VDW )=92.653 E(CDIH)=14.455 | | E(NOE )=328.318 E(PLAN)=27.540 | ------------------------------------------------------------------------------- NBONDS: found 8064 intra-atom interactions NBONDS: found 8064 intra-atom interactions NBONDS: found 8026 intra-atom interactions NBONDS: found 8023 intra-atom interactions NBONDS: found 7997 intra-atom interactions NBONDS: found 7978 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7538.290 E(kin)=3768.559 temperature=1867.479 | | Etotal =3769.731 grad(E)=166.692 E(BOND)=1176.801 E(ANGL)=1654.147 | | E(DIHE)=0.000 E(IMPR)=500.193 E(VDW )=92.674 E(CDIH)=4.766 | | E(NOE )=316.178 E(PLAN)=24.971 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00945 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7981 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7547.100 E(kin)=3768.559 temperature=1867.479 | | Etotal =3778.541 grad(E)=166.696 E(BOND)=1176.801 E(ANGL)=1654.147 | | E(DIHE)=0.000 E(IMPR)=500.193 E(VDW )=101.484 E(CDIH)=4.766 | | E(NOE )=316.178 E(PLAN)=24.971 | ------------------------------------------------------------------------------- NBONDS: found 7934 intra-atom interactions NBONDS: found 7937 intra-atom interactions NBONDS: found 7940 intra-atom interactions NBONDS: found 7920 intra-atom interactions NBONDS: found 7935 intra-atom interactions NBONDS: found 7918 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7348.425 E(kin)=3623.712 temperature=1795.701 | | Etotal =3724.713 grad(E)=161.991 E(BOND)=1285.027 E(ANGL)=1555.506 | | E(DIHE)=0.000 E(IMPR)=466.295 E(VDW )=103.259 E(CDIH)=21.121 | | E(NOE )=262.585 E(PLAN)=30.920 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997612 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7916 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7358.440 E(kin)=3623.712 temperature=1795.701 | | Etotal =3734.728 grad(E)=161.992 E(BOND)=1285.027 E(ANGL)=1555.506 | | E(DIHE)=0.000 E(IMPR)=466.295 E(VDW )=113.275 E(CDIH)=21.121 | | E(NOE )=262.585 E(PLAN)=30.920 | ------------------------------------------------------------------------------- NBONDS: found 7873 intra-atom interactions NBONDS: found 7883 intra-atom interactions NBONDS: found 7867 intra-atom interactions NBONDS: found 7892 intra-atom interactions NBONDS: found 7931 intra-atom interactions NBONDS: found 7904 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7168.072 E(kin)=3540.205 temperature=1754.320 | | Etotal =3627.867 grad(E)=160.577 E(BOND)=1105.490 E(ANGL)=1636.966 | | E(DIHE)=0.000 E(IMPR)=430.645 E(VDW )=109.306 E(CDIH)=13.721 | | E(NOE )=300.294 E(PLAN)=31.444 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00247 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7883 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7178.681 E(kin)=3540.205 temperature=1754.320 | | Etotal =3638.476 grad(E)=160.582 E(BOND)=1105.490 E(ANGL)=1636.966 | | E(DIHE)=0.000 E(IMPR)=430.645 E(VDW )=119.915 E(CDIH)=13.721 | | E(NOE )=300.294 E(PLAN)=31.444 | ------------------------------------------------------------------------------- NBONDS: found 7843 intra-atom interactions NBONDS: found 7822 intra-atom interactions NBONDS: found 7775 intra-atom interactions NBONDS: found 7759 intra-atom interactions NBONDS: found 7786 intra-atom interactions NBONDS: found 7770 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6955.655 E(kin)=3308.066 temperature=1639.286 | | Etotal =3647.588 grad(E)=158.483 E(BOND)=1193.009 E(ANGL)=1594.897 | | E(DIHE)=0.000 E(IMPR)=441.294 E(VDW )=100.885 E(CDIH)=16.208 | | E(NOE )=275.886 E(PLAN)=25.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.964286 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7768 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6965.371 E(kin)=3308.066 temperature=1639.286 | | Etotal =3657.305 grad(E)=158.485 E(BOND)=1193.009 E(ANGL)=1594.897 | | E(DIHE)=0.000 E(IMPR)=441.294 E(VDW )=110.601 E(CDIH)=16.208 | | E(NOE )=275.886 E(PLAN)=25.409 | ------------------------------------------------------------------------------- NBONDS: found 7812 intra-atom interactions NBONDS: found 7864 intra-atom interactions NBONDS: found 7872 intra-atom interactions NBONDS: found 7887 intra-atom interactions NBONDS: found 7939 intra-atom interactions NBONDS: found 7931 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6814.328 E(kin)=3400.943 temperature=1685.310 | | Etotal =3413.385 grad(E)=153.120 E(BOND)=1172.571 E(ANGL)=1392.349 | | E(DIHE)=0.000 E(IMPR)=489.369 E(VDW )=107.993 E(CDIH)=4.436 | | E(NOE )=222.431 E(PLAN)=24.236 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02140 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7940 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6824.435 E(kin)=3400.943 temperature=1685.310 | | Etotal =3423.492 grad(E)=153.123 E(BOND)=1172.571 E(ANGL)=1392.349 | | E(DIHE)=0.000 E(IMPR)=489.369 E(VDW )=118.100 E(CDIH)=4.436 | | E(NOE )=222.431 E(PLAN)=24.236 | ------------------------------------------------------------------------------- NBONDS: found 7903 intra-atom interactions NBONDS: found 7937 intra-atom interactions NBONDS: found 7894 intra-atom interactions NBONDS: found 7869 intra-atom interactions NBONDS: found 7869 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6614.791 E(kin)=3298.528 temperature=1634.559 | | Etotal =3316.263 grad(E)=150.068 E(BOND)=1095.050 E(ANGL)=1456.258 | | E(DIHE)=0.000 E(IMPR)=412.457 E(VDW )=106.322 E(CDIH)=6.659 | | E(NOE )=219.756 E(PLAN)=19.762 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02160 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7860 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6624.518 E(kin)=3298.528 temperature=1634.559 | | Etotal =3325.989 grad(E)=150.075 E(BOND)=1095.050 E(ANGL)=1456.258 | | E(DIHE)=0.000 E(IMPR)=412.457 E(VDW )=116.048 E(CDIH)=6.659 | | E(NOE )=219.756 E(PLAN)=19.762 | ------------------------------------------------------------------------------- NBONDS: found 7844 intra-atom interactions NBONDS: found 7800 intra-atom interactions NBONDS: found 7856 intra-atom interactions NBONDS: found 7907 intra-atom interactions NBONDS: found 7916 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6390.237 E(kin)=3171.426 temperature=1571.575 | | Etotal =3218.811 grad(E)=150.483 E(BOND)=1048.658 E(ANGL)=1380.465 | | E(DIHE)=0.000 E(IMPR)=406.848 E(VDW )=101.056 E(CDIH)=32.094 | | E(NOE )=228.889 E(PLAN)=20.800 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01392 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7921 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6399.267 E(kin)=3171.426 temperature=1571.575 | | Etotal =3227.841 grad(E)=150.483 E(BOND)=1048.658 E(ANGL)=1380.465 | | E(DIHE)=0.000 E(IMPR)=406.848 E(VDW )=110.087 E(CDIH)=32.094 | | E(NOE )=228.889 E(PLAN)=20.800 | ------------------------------------------------------------------------------- NBONDS: found 7878 intra-atom interactions NBONDS: found 7884 intra-atom interactions NBONDS: found 7904 intra-atom interactions NBONDS: found 7876 intra-atom interactions NBONDS: found 7848 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6251.646 E(kin)=3026.747 temperature=1499.880 | | Etotal =3224.898 grad(E)=150.709 E(BOND)=1083.524 E(ANGL)=1354.341 | | E(DIHE)=0.000 E(IMPR)=418.308 E(VDW )=111.731 E(CDIH)=10.810 | | E(NOE )=220.650 E(PLAN)=25.534 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999920 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7825 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6261.846 E(kin)=3026.747 temperature=1499.880 | | Etotal =3235.098 grad(E)=150.715 E(BOND)=1083.524 E(ANGL)=1354.341 | | E(DIHE)=0.000 E(IMPR)=418.308 E(VDW )=121.931 E(CDIH)=10.810 | | E(NOE )=220.650 E(PLAN)=25.534 | ------------------------------------------------------------------------------- NBONDS: found 7788 intra-atom interactions NBONDS: found 7781 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7716 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6020.587 E(kin)=2896.289 temperature=1435.233 | | Etotal =3124.298 grad(E)=150.013 E(BOND)=1131.493 E(ANGL)=1277.563 | | E(DIHE)=0.000 E(IMPR)=361.813 E(VDW )=120.608 E(CDIH)=7.067 | | E(NOE )=205.447 E(PLAN)=20.307 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989816 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7684 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6031.871 E(kin)=2896.289 temperature=1435.233 | | Etotal =3135.582 grad(E)=150.014 E(BOND)=1131.493 E(ANGL)=1277.563 | | E(DIHE)=0.000 E(IMPR)=361.813 E(VDW )=131.893 E(CDIH)=7.067 | | E(NOE )=205.447 E(PLAN)=20.307 | ------------------------------------------------------------------------------- NBONDS: found 7684 intra-atom interactions NBONDS: found 7720 intra-atom interactions NBONDS: found 7747 intra-atom interactions NBONDS: found 7740 intra-atom interactions NBONDS: found 7766 intra-atom interactions NBONDS: found 7779 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5818.420 E(kin)=2874.073 temperature=1424.224 | | Etotal =2944.348 grad(E)=144.549 E(BOND)=939.826 E(ANGL)=1347.398 | | E(DIHE)=0.000 E(IMPR)=320.841 E(VDW )=115.645 E(CDIH)=17.019 | | E(NOE )=175.672 E(PLAN)=27.946 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01730 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7770 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5828.945 E(kin)=2874.073 temperature=1424.224 | | Etotal =2954.872 grad(E)=144.559 E(BOND)=939.826 E(ANGL)=1347.398 | | E(DIHE)=0.000 E(IMPR)=320.841 E(VDW )=126.169 E(CDIH)=17.019 | | E(NOE )=175.672 E(PLAN)=27.946 | ------------------------------------------------------------------------------- NBONDS: found 7753 intra-atom interactions NBONDS: found 7741 intra-atom interactions NBONDS: found 7722 intra-atom interactions NBONDS: found 7731 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5622.892 E(kin)=2664.751 temperature=1320.496 | | Etotal =2958.141 grad(E)=144.288 E(BOND)=958.491 E(ANGL)=1277.599 | | E(DIHE)=0.000 E(IMPR)=369.882 E(VDW )=115.192 E(CDIH)=2.584 | | E(NOE )=211.068 E(PLAN)=23.323 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978145 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7758 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5632.929 E(kin)=2664.751 temperature=1320.496 | | Etotal =2968.179 grad(E)=144.293 E(BOND)=958.491 E(ANGL)=1277.599 | | E(DIHE)=0.000 E(IMPR)=369.882 E(VDW )=125.230 E(CDIH)=2.584 | | E(NOE )=211.068 E(PLAN)=23.323 | ------------------------------------------------------------------------------- NBONDS: found 7764 intra-atom interactions NBONDS: found 7690 intra-atom interactions NBONDS: found 7599 intra-atom interactions NBONDS: found 7588 intra-atom interactions NBONDS: found 7593 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5439.882 E(kin)=2520.526 temperature=1249.026 | | Etotal =2919.356 grad(E)=140.778 E(BOND)=920.979 E(ANGL)=1258.800 | | E(DIHE)=0.000 E(IMPR)=365.597 E(VDW )=125.096 E(CDIH)=14.204 | | E(NOE )=218.680 E(PLAN)=16.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.960790 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7592 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5450.851 E(kin)=2520.526 temperature=1249.026 | | Etotal =2930.325 grad(E)=140.782 E(BOND)=920.979 E(ANGL)=1258.800 | | E(DIHE)=0.000 E(IMPR)=365.597 E(VDW )=136.065 E(CDIH)=14.204 | | E(NOE )=218.680 E(PLAN)=16.000 | ------------------------------------------------------------------------------- NBONDS: found 7634 intra-atom interactions NBONDS: found 7642 intra-atom interactions NBONDS: found 7641 intra-atom interactions NBONDS: found 7637 intra-atom interactions NBONDS: found 7612 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5212.912 E(kin)=2571.874 temperature=1274.472 | | Etotal =2641.038 grad(E)=135.323 E(BOND)=894.205 E(ANGL)=1047.255 | | E(DIHE)=0.000 E(IMPR)=337.420 E(VDW )=127.177 E(CDIH)=9.003 | | E(NOE )=206.119 E(PLAN)=19.860 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01958 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7612 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5224.132 E(kin)=2571.874 temperature=1274.472 | | Etotal =2652.258 grad(E)=135.322 E(BOND)=894.205 E(ANGL)=1047.255 | | E(DIHE)=0.000 E(IMPR)=337.420 E(VDW )=138.397 E(CDIH)=9.003 | | E(NOE )=206.119 E(PLAN)=19.860 | ------------------------------------------------------------------------------- NBONDS: found 7575 intra-atom interactions NBONDS: found 7555 intra-atom interactions NBONDS: found 7588 intra-atom interactions NBONDS: found 7557 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5017.052 E(kin)=2474.824 temperature=1226.379 | | Etotal =2542.228 grad(E)=136.809 E(BOND)=822.568 E(ANGL)=1082.583 | | E(DIHE)=0.000 E(IMPR)=321.395 E(VDW )=127.222 E(CDIH)=8.544 | | E(NOE )=161.377 E(PLAN)=18.540 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02198 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7579 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5027.846 E(kin)=2474.824 temperature=1226.379 | | Etotal =2553.021 grad(E)=136.815 E(BOND)=822.568 E(ANGL)=1082.583 | | E(DIHE)=0.000 E(IMPR)=321.395 E(VDW )=138.015 E(CDIH)=8.544 | | E(NOE )=161.377 E(PLAN)=18.540 | ------------------------------------------------------------------------------- NBONDS: found 7502 intra-atom interactions NBONDS: found 7534 intra-atom interactions NBONDS: found 7531 intra-atom interactions NBONDS: found 7420 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4876.109 E(kin)=2351.569 temperature=1165.301 | | Etotal =2524.540 grad(E)=136.818 E(BOND)=791.379 E(ANGL)=1065.314 | | E(DIHE)=0.000 E(IMPR)=318.200 E(VDW )=119.151 E(CDIH)=11.426 | | E(NOE )=187.275 E(PLAN)=31.793 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01331 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7469 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4886.124 E(kin)=2351.569 temperature=1165.301 | | Etotal =2534.555 grad(E)=136.816 E(BOND)=791.379 E(ANGL)=1065.314 | | E(DIHE)=0.000 E(IMPR)=318.200 E(VDW )=129.166 E(CDIH)=11.426 | | E(NOE )=187.275 E(PLAN)=31.793 | ------------------------------------------------------------------------------- NBONDS: found 7406 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7324 intra-atom interactions NBONDS: found 7396 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4629.268 E(kin)=2203.099 temperature=1091.728 | | Etotal =2426.168 grad(E)=126.540 E(BOND)=801.205 E(ANGL)=1014.248 | | E(DIHE)=0.000 E(IMPR)=272.323 E(VDW )=120.144 E(CDIH)=8.972 | | E(NOE )=188.042 E(PLAN)=21.234 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992480 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7391 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4639.361 E(kin)=2203.099 temperature=1091.728 | | Etotal =2436.262 grad(E)=126.543 E(BOND)=801.205 E(ANGL)=1014.248 | | E(DIHE)=0.000 E(IMPR)=272.323 E(VDW )=130.237 E(CDIH)=8.972 | | E(NOE )=188.042 E(PLAN)=21.234 | ------------------------------------------------------------------------------- NBONDS: found 7444 intra-atom interactions NBONDS: found 7400 intra-atom interactions NBONDS: found 7422 intra-atom interactions NBONDS: found 7391 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4439.045 E(kin)=2114.526 temperature=1047.837 | | Etotal =2324.518 grad(E)=130.236 E(BOND)=786.093 E(ANGL)=976.156 | | E(DIHE)=0.000 E(IMPR)=271.923 E(VDW )=130.439 E(CDIH)=23.174 | | E(NOE )=116.225 E(PLAN)=20.509 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997940 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7412 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4450.110 E(kin)=2114.526 temperature=1047.837 | | Etotal =2335.584 grad(E)=130.241 E(BOND)=786.093 E(ANGL)=976.156 | | E(DIHE)=0.000 E(IMPR)=271.923 E(VDW )=141.504 E(CDIH)=23.174 | | E(NOE )=116.225 E(PLAN)=20.509 | ------------------------------------------------------------------------------- NBONDS: found 7354 intra-atom interactions NBONDS: found 7378 intra-atom interactions NBONDS: found 7345 intra-atom interactions NBONDS: found 7376 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4164.518 E(kin)=2017.545 temperature=999.778 | | Etotal =2146.973 grad(E)=118.749 E(BOND)=681.161 E(ANGL)=923.382 | | E(DIHE)=0.000 E(IMPR)=226.647 E(VDW )=126.768 E(CDIH)=1.859 | | E(NOE )=166.145 E(PLAN)=21.012 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999778 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7377 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4174.647 E(kin)=2017.545 temperature=999.778 | | Etotal =2157.102 grad(E)=118.755 E(BOND)=681.161 E(ANGL)=923.382 | | E(DIHE)=0.000 E(IMPR)=226.647 E(VDW )=136.897 E(CDIH)=1.859 | | E(NOE )=166.145 E(PLAN)=21.012 | ------------------------------------------------------------------------------- NBONDS: found 7384 intra-atom interactions NBONDS: found 7424 intra-atom interactions NBONDS: found 7443 intra-atom interactions NBONDS: found 7415 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4030.868 E(kin)=1941.860 temperature=962.273 | | Etotal =2089.008 grad(E)=119.049 E(BOND)=604.647 E(ANGL)=924.551 | | E(DIHE)=0.000 E(IMPR)=263.736 E(VDW )=138.708 E(CDIH)=2.625 | | E(NOE )=139.703 E(PLAN)=15.039 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01292 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7415 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4041.798 E(kin)=1941.860 temperature=962.273 | | Etotal =2099.938 grad(E)=119.062 E(BOND)=604.647 E(ANGL)=924.551 | | E(DIHE)=0.000 E(IMPR)=263.736 E(VDW )=149.638 E(CDIH)=2.625 | | E(NOE )=139.703 E(PLAN)=15.039 | ------------------------------------------------------------------------------- NBONDS: found 7426 intra-atom interactions NBONDS: found 7355 intra-atom interactions NBONDS: found 7320 intra-atom interactions NBONDS: found 7291 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3817.385 E(kin)=1820.890 temperature=902.327 | | Etotal =1996.495 grad(E)=116.008 E(BOND)=607.015 E(ANGL)=899.744 | | E(DIHE)=0.000 E(IMPR)=217.980 E(VDW )=102.016 E(CDIH)=1.854 | | E(NOE )=152.479 E(PLAN)=15.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00259 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7313 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3824.760 E(kin)=1820.890 temperature=902.327 | | Etotal =2003.870 grad(E)=116.008 E(BOND)=607.015 E(ANGL)=899.744 | | E(DIHE)=0.000 E(IMPR)=217.980 E(VDW )=109.391 E(CDIH)=1.854 | | E(NOE )=152.479 E(PLAN)=15.409 | ------------------------------------------------------------------------------- NBONDS: found 7316 intra-atom interactions NBONDS: found 7339 intra-atom interactions NBONDS: found 7321 intra-atom interactions NBONDS: found 7336 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3567.977 E(kin)=1701.172 temperature=843.002 | | Etotal =1866.804 grad(E)=113.248 E(BOND)=589.546 E(ANGL)=797.559 | | E(DIHE)=0.000 E(IMPR)=230.371 E(VDW )=110.163 E(CDIH)=7.484 | | E(NOE )=112.263 E(PLAN)=19.419 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991767 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7350 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3576.342 E(kin)=1701.172 temperature=843.002 | | Etotal =1875.170 grad(E)=113.253 E(BOND)=589.546 E(ANGL)=797.559 | | E(DIHE)=0.000 E(IMPR)=230.371 E(VDW )=118.529 E(CDIH)=7.484 | | E(NOE )=112.263 E(PLAN)=19.419 | ------------------------------------------------------------------------------- NBONDS: found 7306 intra-atom interactions NBONDS: found 7338 intra-atom interactions NBONDS: found 7285 intra-atom interactions NBONDS: found 7303 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3363.303 E(kin)=1637.907 temperature=811.652 | | Etotal =1725.395 grad(E)=109.641 E(BOND)=537.147 E(ANGL)=741.456 | | E(DIHE)=0.000 E(IMPR)=210.571 E(VDW )=114.006 E(CDIH)=6.836 | | E(NOE )=98.631 E(PLAN)=16.748 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01456 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7294 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3371.778 E(kin)=1637.907 temperature=811.652 | | Etotal =1733.871 grad(E)=109.640 E(BOND)=537.147 E(ANGL)=741.456 | | E(DIHE)=0.000 E(IMPR)=210.571 E(VDW )=122.481 E(CDIH)=6.836 | | E(NOE )=98.631 E(PLAN)=16.748 | ------------------------------------------------------------------------------- NBONDS: found 7282 intra-atom interactions NBONDS: found 7251 intra-atom interactions NBONDS: found 7275 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3181.445 E(kin)=1539.332 temperature=762.804 | | Etotal =1642.113 grad(E)=105.687 E(BOND)=551.181 E(ANGL)=676.259 | | E(DIHE)=0.000 E(IMPR)=188.096 E(VDW )=120.235 E(CDIH)=6.380 | | E(NOE )=77.552 E(PLAN)=22.409 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01707 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7276 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3190.277 E(kin)=1539.332 temperature=762.804 | | Etotal =1650.945 grad(E)=105.703 E(BOND)=551.181 E(ANGL)=676.259 | | E(DIHE)=0.000 E(IMPR)=188.096 E(VDW )=129.068 E(CDIH)=6.380 | | E(NOE )=77.552 E(PLAN)=22.409 | ------------------------------------------------------------------------------- NBONDS: found 7233 intra-atom interactions NBONDS: found 7228 intra-atom interactions NBONDS: found 7237 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3031.986 E(kin)=1460.307 temperature=723.643 | | Etotal =1571.679 grad(E)=100.270 E(BOND)=484.873 E(ANGL)=659.463 | | E(DIHE)=0.000 E(IMPR)=178.755 E(VDW )=131.414 E(CDIH)=2.063 | | E(NOE )=91.991 E(PLAN)=23.120 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03378 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7245 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3041.839 E(kin)=1460.307 temperature=723.643 | | Etotal =1581.533 grad(E)=100.280 E(BOND)=484.873 E(ANGL)=659.463 | | E(DIHE)=0.000 E(IMPR)=178.755 E(VDW )=141.268 E(CDIH)=2.063 | | E(NOE )=91.991 E(PLAN)=23.120 | ------------------------------------------------------------------------------- NBONDS: found 7237 intra-atom interactions NBONDS: found 7240 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2833.847 E(kin)=1336.132 temperature=662.110 | | Etotal =1497.715 grad(E)=97.723 E(BOND)=424.721 E(ANGL)=653.403 | | E(DIHE)=0.000 E(IMPR)=168.273 E(VDW )=125.008 E(CDIH)=6.521 | | E(NOE )=102.369 E(PLAN)=17.419 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01863 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7206 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2842.849 E(kin)=1336.132 temperature=662.110 | | Etotal =1506.717 grad(E)=97.729 E(BOND)=424.721 E(ANGL)=653.403 | | E(DIHE)=0.000 E(IMPR)=168.273 E(VDW )=134.010 E(CDIH)=6.521 | | E(NOE )=102.369 E(PLAN)=17.419 | ------------------------------------------------------------------------------- NBONDS: found 7202 intra-atom interactions NBONDS: found 7237 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2634.596 E(kin)=1217.904 temperature=603.523 | | Etotal =1416.692 grad(E)=93.555 E(BOND)=423.130 E(ANGL)=599.991 | | E(DIHE)=0.000 E(IMPR)=161.834 E(VDW )=113.923 E(CDIH)=2.141 | | E(NOE )=95.483 E(PLAN)=20.190 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00587 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7296 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2642.876 E(kin)=1217.904 temperature=603.523 | | Etotal =1424.972 grad(E)=93.558 E(BOND)=423.130 E(ANGL)=599.991 | | E(DIHE)=0.000 E(IMPR)=161.834 E(VDW )=122.203 E(CDIH)=2.141 | | E(NOE )=95.483 E(PLAN)=20.190 | ------------------------------------------------------------------------------- NBONDS: found 7275 intra-atom interactions NBONDS: found 7342 intra-atom interactions NBONDS: found 7409 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2412.481 E(kin)=1100.027 temperature=545.109 | | Etotal =1312.454 grad(E)=88.864 E(BOND)=389.614 E(ANGL)=525.961 | | E(DIHE)=0.000 E(IMPR)=147.812 E(VDW )=136.221 E(CDIH)=5.095 | | E(NOE )=88.482 E(PLAN)=19.270 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991108 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7407 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2422.390 E(kin)=1100.027 temperature=545.109 | | Etotal =1322.363 grad(E)=88.868 E(BOND)=389.614 E(ANGL)=525.961 | | E(DIHE)=0.000 E(IMPR)=147.812 E(VDW )=146.129 E(CDIH)=5.095 | | E(NOE )=88.482 E(PLAN)=19.270 | ------------------------------------------------------------------------------- NBONDS: found 7422 intra-atom interactions NBONDS: found 7427 intra-atom interactions NBONDS: found 7403 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2237.082 E(kin)=1034.376 temperature=512.577 | | Etotal =1202.706 grad(E)=85.626 E(BOND)=346.890 E(ANGL)=477.879 | | E(DIHE)=0.000 E(IMPR)=143.049 E(VDW )=127.176 E(CDIH)=1.732 | | E(NOE )=90.933 E(PLAN)=15.046 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02515 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7399 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2245.743 E(kin)=1034.376 temperature=512.577 | | Etotal =1211.368 grad(E)=85.616 E(BOND)=346.890 E(ANGL)=477.879 | | E(DIHE)=0.000 E(IMPR)=143.049 E(VDW )=135.838 E(CDIH)=1.732 | | E(NOE )=90.933 E(PLAN)=15.046 | ------------------------------------------------------------------------------- NBONDS: found 7357 intra-atom interactions NBONDS: found 7305 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2041.447 E(kin)=911.382 temperature=451.628 | | Etotal =1130.065 grad(E)=81.133 E(BOND)=307.620 E(ANGL)=460.268 | | E(DIHE)=0.000 E(IMPR)=131.861 E(VDW )=141.171 E(CDIH)=5.398 | | E(NOE )=68.846 E(PLAN)=14.901 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00362 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7320 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2051.450 E(kin)=911.382 temperature=451.628 | | Etotal =1140.068 grad(E)=81.140 E(BOND)=307.620 E(ANGL)=460.268 | | E(DIHE)=0.000 E(IMPR)=131.861 E(VDW )=151.174 E(CDIH)=5.398 | | E(NOE )=68.846 E(PLAN)=14.901 | ------------------------------------------------------------------------------- NBONDS: found 7296 intra-atom interactions NBONDS: found 7305 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1857.963 E(kin)=834.343 temperature=413.452 | | Etotal =1023.620 grad(E)=75.259 E(BOND)=280.556 E(ANGL)=411.244 | | E(DIHE)=0.000 E(IMPR)=102.902 E(VDW )=145.221 E(CDIH)=3.733 | | E(NOE )=61.497 E(PLAN)=18.468 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03363 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7330 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1868.913 E(kin)=834.343 temperature=413.452 | | Etotal =1034.570 grad(E)=75.268 E(BOND)=280.556 E(ANGL)=411.244 | | E(DIHE)=0.000 E(IMPR)=102.902 E(VDW )=156.170 E(CDIH)=3.733 | | E(NOE )=61.497 E(PLAN)=18.468 | ------------------------------------------------------------------------------- NBONDS: found 7375 intra-atom interactions NBONDS: found 7374 intra-atom interactions NBONDS: found 7387 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1677.455 E(kin)=693.165 temperature=343.492 | | Etotal =984.290 grad(E)=74.036 E(BOND)=254.905 E(ANGL)=400.459 | | E(DIHE)=0.000 E(IMPR)=110.531 E(VDW )=143.277 E(CDIH)=9.154 | | E(NOE )=52.975 E(PLAN)=12.989 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981406 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7369 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1688.298 E(kin)=693.165 temperature=343.492 | | Etotal =995.133 grad(E)=74.055 E(BOND)=254.905 E(ANGL)=400.459 | | E(DIHE)=0.000 E(IMPR)=110.531 E(VDW )=154.120 E(CDIH)=9.154 | | E(NOE )=52.975 E(PLAN)=12.989 | ------------------------------------------------------------------------------- NBONDS: found 7355 intra-atom interactions NBONDS: found 7324 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1482.617 E(kin)=615.175 temperature=304.845 | | Etotal =867.442 grad(E)=67.662 E(BOND)=210.732 E(ANGL)=334.203 | | E(DIHE)=0.000 E(IMPR)=95.401 E(VDW )=144.052 E(CDIH)=3.175 | | E(NOE )=64.017 E(PLAN)=15.861 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01615 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =333.123 grad(E)=8.496 E(BOND)=10.920 E(ANGL)=97.786 | | E(DIHE)=0.000 E(IMPR)=23.545 E(VDW )=138.218 E(CDIH)=1.505 | | E(NOE )=46.037 E(PLAN)=15.113 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =301.563 grad(E)=2.772 E(BOND)=6.290 E(ANGL)=83.231 | | E(DIHE)=0.000 E(IMPR)=19.091 E(VDW )=134.524 E(CDIH)=1.614 | | E(NOE )=42.541 E(PLAN)=14.272 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =291.842 grad(E)=3.241 E(BOND)=5.790 E(ANGL)=80.746 | | E(DIHE)=0.000 E(IMPR)=16.803 E(VDW )=132.023 E(CDIH)=1.382 | | E(NOE )=41.672 E(PLAN)=13.426 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =285.697 grad(E)=2.746 E(BOND)=5.300 E(ANGL)=79.062 | | E(DIHE)=0.000 E(IMPR)=15.205 E(VDW )=131.006 E(CDIH)=1.518 | | E(NOE )=41.065 E(PLAN)=12.540 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =281.885 grad(E)=1.980 E(BOND)=5.049 E(ANGL)=77.642 | | E(DIHE)=0.000 E(IMPR)=14.863 E(VDW )=130.917 E(CDIH)=1.714 | | E(NOE )=39.797 E(PLAN)=11.905 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =278.941 grad(E)=1.445 E(BOND)=4.961 E(ANGL)=76.460 | | E(DIHE)=0.000 E(IMPR)=14.354 E(VDW )=130.952 E(CDIH)=1.601 | | E(NOE )=39.049 E(PLAN)=11.564 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =276.796 grad(E)=1.297 E(BOND)=4.913 E(ANGL)=75.793 | | E(DIHE)=0.000 E(IMPR)=14.069 E(VDW )=130.235 E(CDIH)=1.522 | | E(NOE )=39.086 E(PLAN)=11.178 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =274.930 grad(E)=1.006 E(BOND)=4.785 E(ANGL)=76.178 | | E(DIHE)=0.000 E(IMPR)=13.927 E(VDW )=128.552 E(CDIH)=1.390 | | E(NOE )=39.281 E(PLAN)=10.818 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =273.648 grad(E)=1.080 E(BOND)=4.796 E(ANGL)=76.148 | | E(DIHE)=0.000 E(IMPR)=13.319 E(VDW )=128.334 E(CDIH)=1.366 | | E(NOE )=38.972 E(PLAN)=10.714 | ------------------------------------------------------------------------------- NBONDS: found 7346 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =272.316 grad(E)=0.950 E(BOND)=4.720 E(ANGL)=76.091 | | E(DIHE)=0.000 E(IMPR)=12.939 E(VDW )=127.904 E(CDIH)=1.472 | | E(NOE )=38.398 E(PLAN)=10.792 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =271.258 grad(E)=0.998 E(BOND)=4.603 E(ANGL)=75.441 | | E(DIHE)=0.000 E(IMPR)=12.775 E(VDW )=128.288 E(CDIH)=1.524 | | E(NOE )=37.750 E(PLAN)=10.875 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =270.369 grad(E)=0.913 E(BOND)=4.656 E(ANGL)=74.902 | | E(DIHE)=0.000 E(IMPR)=12.818 E(VDW )=127.784 E(CDIH)=1.442 | | E(NOE )=38.005 E(PLAN)=10.763 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =269.674 grad(E)=0.917 E(BOND)=4.678 E(ANGL)=74.360 | | E(DIHE)=0.000 E(IMPR)=12.694 E(VDW )=127.761 E(CDIH)=1.324 | | E(NOE )=38.163 E(PLAN)=10.693 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =269.010 grad(E)=1.062 E(BOND)=4.703 E(ANGL)=74.250 | | E(DIHE)=0.000 E(IMPR)=12.752 E(VDW )=127.221 E(CDIH)=1.353 | | E(NOE )=38.162 E(PLAN)=10.570 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =268.429 grad(E)=0.861 E(BOND)=4.670 E(ANGL)=74.401 | | E(DIHE)=0.000 E(IMPR)=12.705 E(VDW )=126.846 E(CDIH)=1.247 | | E(NOE )=38.177 E(PLAN)=10.383 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =267.819 grad(E)=0.730 E(BOND)=4.752 E(ANGL)=74.603 | | E(DIHE)=0.000 E(IMPR)=12.677 E(VDW )=126.382 E(CDIH)=1.221 | | E(NOE )=37.981 E(PLAN)=10.203 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =267.287 grad(E)=0.761 E(BOND)=4.646 E(ANGL)=74.224 | | E(DIHE)=0.000 E(IMPR)=12.737 E(VDW )=126.730 E(CDIH)=1.181 | | E(NOE )=37.611 E(PLAN)=10.159 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =266.782 grad(E)=0.676 E(BOND)=4.711 E(ANGL)=74.080 | | E(DIHE)=0.000 E(IMPR)=12.472 E(VDW )=126.896 E(CDIH)=1.107 | | E(NOE )=37.390 E(PLAN)=10.126 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =266.334 grad(E)=0.709 E(BOND)=4.686 E(ANGL)=73.784 | | E(DIHE)=0.000 E(IMPR)=12.449 E(VDW )=126.954 E(CDIH)=1.108 | | E(NOE )=37.279 E(PLAN)=10.073 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =266.004 grad(E)=0.376 E(BOND)=4.614 E(ANGL)=73.912 | | E(DIHE)=0.000 E(IMPR)=12.472 E(VDW )=126.595 E(CDIH)=1.165 | | E(NOE )=37.253 E(PLAN)=9.994 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =265.768 grad(E)=0.496 E(BOND)=4.638 E(ANGL)=73.957 | | E(DIHE)=0.000 E(IMPR)=12.401 E(VDW )=126.626 E(CDIH)=1.192 | | E(NOE )=37.063 E(PLAN)=9.892 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =265.516 grad(E)=0.338 E(BOND)=4.666 E(ANGL)=73.979 | | E(DIHE)=0.000 E(IMPR)=12.453 E(VDW )=126.475 E(CDIH)=1.199 | | E(NOE )=36.966 E(PLAN)=9.778 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =265.259 grad(E)=0.574 E(BOND)=4.645 E(ANGL)=73.925 | | E(DIHE)=0.000 E(IMPR)=12.421 E(VDW )=126.671 E(CDIH)=1.194 | | E(NOE )=36.787 E(PLAN)=9.615 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =264.957 grad(E)=0.379 E(BOND)=4.651 E(ANGL)=73.721 | | E(DIHE)=0.000 E(IMPR)=12.394 E(VDW )=126.550 E(CDIH)=1.117 | | E(NOE )=37.075 E(PLAN)=9.450 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.168665E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.617 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.616676 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.362 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.362439 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.276 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.276 E(NOE)= 7.598 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.199878E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.150 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.150255 (real) X-PLOR>evaluate ($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 4.65062, angle 73.7207, dihedral 0, improper 12.3936, NOE 37.0746, c-dihedral 1.11686, planar 9.45004, VdW 126.55, total 264.957 RMSD: bond 1.68665E-03, angle 0.616676, dihedral 0, improper 0.362439, NOE 1.998777E-02, c-dihedral 0.150255 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 1, c-dihedral 0 Handedness -1, enantiomer discrimination 28125.2:5885.38 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 475.5443 s X-PLOR: entry time at 18:11:13 17-Aug-96 X-PLOR: exit time at 18:19:39 17-Aug-96