X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 20:09:49 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=88959.143737793 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 20:09:37 created by user: COOR>ATOM 1 P GUA 1 13.500 6.309 5.965 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.258 4.042 8.878 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 = 2.5010 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8454 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3510 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1978 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1986 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4384 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4667 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1291 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8966 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4226 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3972 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3478 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4513 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3146 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3758 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3516 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0189 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0737 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7382 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2348 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3833 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 14644 intra-atom interactions NBONDS: found 14702 intra-atom interactions NBONDS: found 14896 intra-atom interactions NBONDS: found 15035 intra-atom interactions NBONDS: found 15226 intra-atom interactions NBONDS: found 15433 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =116998.519 grad(E)=366.524 E(BOND)=15956.633 E(VDW )=9899.564 | | E(CDIH)=5054.031 E(NOE )=85532.845 E(PLAN)=555.447 | ------------------------------------------------------------------------------- NBONDS: found 15536 intra-atom interactions NBONDS: found 15633 intra-atom interactions NBONDS: found 15648 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =66764.303 grad(E)=155.844 E(BOND)=4180.059 E(VDW )=7651.874 | | E(CDIH)=3910.076 E(NOE )=50657.309 E(PLAN)=364.985 | ------------------------------------------------------------------------------- NBONDS: found 15647 intra-atom interactions NBONDS: found 15696 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =47857.315 grad(E)=118.538 E(BOND)=2321.513 E(VDW )=5849.279 | | E(CDIH)=3161.870 E(NOE )=36213.919 E(PLAN)=310.734 | ------------------------------------------------------------------------------- NBONDS: found 15657 intra-atom interactions NBONDS: found 15675 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =37448.635 grad(E)=100.149 E(BOND)=1560.388 E(VDW )=4736.230 | | E(CDIH)=3134.430 E(NOE )=27708.935 E(PLAN)=308.653 | ------------------------------------------------------------------------------- NBONDS: found 15676 intra-atom interactions NBONDS: found 15675 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =30234.209 grad(E)=84.373 E(BOND)=1199.666 E(VDW )=3833.382 | | E(CDIH)=2427.852 E(NOE )=22468.430 E(PLAN)=304.880 | ------------------------------------------------------------------------------- NBONDS: found 15631 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =25305.681 grad(E)=82.477 E(BOND)=1027.607 E(VDW )=2845.194 | | E(CDIH)=2409.864 E(NOE )=18702.152 E(PLAN)=320.864 | ------------------------------------------------------------------------------- NBONDS: found 15540 intra-atom interactions NBONDS: found 15477 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =22542.950 grad(E)=71.739 E(BOND)=673.818 E(VDW )=2548.623 | | E(CDIH)=2252.664 E(NOE )=16769.816 E(PLAN)=298.029 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =19799.920 grad(E)=51.519 E(BOND)=599.391 E(VDW )=2148.167 | | E(CDIH)=1767.628 E(NOE )=15030.608 E(PLAN)=254.126 | ------------------------------------------------------------------------------- NBONDS: found 15383 intra-atom interactions NBONDS: found 15246 intra-atom interactions NBONDS: found 15381 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =18415.297 grad(E)=39.546 E(BOND)=458.840 E(VDW )=1701.815 | | E(CDIH)=1629.501 E(NOE )=14386.452 E(PLAN)=238.688 | ------------------------------------------------------------------------------- NBONDS: found 15244 intra-atom interactions NBONDS: found 15340 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =17276.000 grad(E)=38.042 E(BOND)=398.528 E(VDW )=1399.493 | | E(CDIH)=1558.457 E(NOE )=13682.954 E(PLAN)=236.568 | ------------------------------------------------------------------------------- NBONDS: found 15306 intra-atom interactions NBONDS: found 14991 intra-atom interactions NBONDS: found 15272 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16976.528 grad(E)=31.940 E(BOND)=352.616 E(VDW )=1318.967 | | E(CDIH)=1718.143 E(NOE )=13351.054 E(PLAN)=235.747 | ------------------------------------------------------------------------------- NBONDS: found 15110 intra-atom interactions NBONDS: found 15249 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16733.987 grad(E)=37.667 E(BOND)=341.119 E(VDW )=1243.789 | | E(CDIH)=1767.705 E(NOE )=13144.001 E(PLAN)=237.372 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16733.481 grad(E)=37.645 E(BOND)=341.113 E(VDW )=1243.719 | | E(CDIH)=1767.498 E(NOE )=13143.777 E(PLAN)=237.374 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16733.438 grad(E)=37.644 E(BOND)=341.112 E(VDW )=1243.713 | | E(CDIH)=1767.480 E(NOE )=13143.758 E(PLAN)=237.374 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16733.438 grad(E)=37.644 E(BOND)=341.112 E(VDW )=1243.713 | | E(CDIH)=1767.480 E(NOE )=13143.758 E(PLAN)=237.374 | ------------------------------------------------------------------------------- %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 15226 intra-atom interactions NBONDS: found 15143 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =115037.639 grad(E)=401.793 E(BOND)=14946.529 E(ANGL)=74978.246 | | E(VDW )=3550.297 E(CDIH)=3333.138 E(NOE )=17774.738 E(PLAN)=454.692 | ------------------------------------------------------------------------------- NBONDS: found 15029 intra-atom interactions NBONDS: found 15007 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =75986.629 grad(E)=218.392 E(BOND)=5082.327 E(ANGL)=40056.412 | | E(VDW )=3856.199 E(CDIH)=3860.975 E(NOE )=22625.074 E(PLAN)=505.641 | ------------------------------------------------------------------------------- NBONDS: found 14979 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =62186.908 grad(E)=139.408 E(BOND)=3187.486 E(ANGL)=27486.155 | | E(VDW )=3924.042 E(CDIH)=4177.867 E(NOE )=22871.528 E(PLAN)=539.828 | ------------------------------------------------------------------------------- NBONDS: found 14981 intra-atom interactions NBONDS: found 14923 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =55255.401 grad(E)=100.477 E(BOND)=2638.351 E(ANGL)=22299.525 | | E(VDW )=3947.409 E(CDIH)=4255.010 E(NOE )=21579.750 E(PLAN)=535.356 | ------------------------------------------------------------------------------- NBONDS: found 14791 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =49703.797 grad(E)=81.484 E(BOND)=1933.474 E(ANGL)=18307.647 | | E(VDW )=3645.817 E(CDIH)=3990.708 E(NOE )=21297.864 E(PLAN)=528.288 | ------------------------------------------------------------------------------- NBONDS: found 14731 intra-atom interactions NBONDS: found 14656 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =45087.236 grad(E)=97.153 E(BOND)=1743.710 E(ANGL)=14835.964 | | E(VDW )=3102.598 E(CDIH)=3912.710 E(NOE )=20968.155 E(PLAN)=524.098 | ------------------------------------------------------------------------------- NBONDS: found 14536 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42047.229 grad(E)=59.721 E(BOND)=1567.542 E(ANGL)=12908.077 | | E(VDW )=2686.212 E(CDIH)=3902.039 E(NOE )=20462.836 E(PLAN)=520.523 | ------------------------------------------------------------------------------- NBONDS: found 14452 intra-atom interactions NBONDS: found 14361 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =39321.047 grad(E)=52.964 E(BOND)=1490.939 E(ANGL)=11422.768 | | E(VDW )=2308.449 E(CDIH)=3853.119 E(NOE )=19707.834 E(PLAN)=537.937 | ------------------------------------------------------------------------------- NBONDS: found 14266 intra-atom interactions NBONDS: found 14201 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =36738.000 grad(E)=73.128 E(BOND)=1561.502 E(ANGL)=10541.680 | | E(VDW )=1945.462 E(CDIH)=3632.648 E(NOE )=18513.717 E(PLAN)=542.990 | ------------------------------------------------------------------------------- NBONDS: found 14159 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =34546.567 grad(E)=50.892 E(BOND)=1394.314 E(ANGL)=9256.984 | | E(VDW )=1748.934 E(CDIH)=3539.167 E(NOE )=18076.033 E(PLAN)=531.136 | ------------------------------------------------------------------------------- NBONDS: found 14090 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =33351.122 grad(E)=38.868 E(BOND)=1330.533 E(ANGL)=8766.321 | | E(VDW )=1623.386 E(CDIH)=3575.782 E(NOE )=17535.751 E(PLAN)=519.349 | ------------------------------------------------------------------------------- NBONDS: found 14001 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =32014.910 grad(E)=38.889 E(BOND)=1188.601 E(ANGL)=7975.334 | | E(VDW )=1488.809 E(CDIH)=3632.852 E(NOE )=17220.046 E(PLAN)=509.266 | ------------------------------------------------------------------------------- NBONDS: found 13943 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =31254.556 grad(E)=34.789 E(BOND)=1103.876 E(ANGL)=7753.925 | | E(VDW )=1403.914 E(CDIH)=3649.016 E(NOE )=16835.592 E(PLAN)=508.233 | ------------------------------------------------------------------------------- NBONDS: found 13816 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =30710.201 grad(E)=32.128 E(BOND)=1098.302 E(ANGL)=7693.215 | | E(VDW )=1311.928 E(CDIH)=3652.600 E(NOE )=16453.364 E(PLAN)=500.792 | ------------------------------------------------------------------------------- NBONDS: found 13650 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =30109.147 grad(E)=31.470 E(BOND)=1100.700 E(ANGL)=7496.945 | | E(VDW )=1221.147 E(CDIH)=3644.541 E(NOE )=16160.072 E(PLAN)=485.741 | ------------------------------------------------------------------------------- NBONDS: found 13519 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =29301.197 grad(E)=39.650 E(BOND)=1160.818 E(ANGL)=7266.322 | | E(VDW )=1025.082 E(CDIH)=3597.526 E(NOE )=15787.503 E(PLAN)=463.946 | ------------------------------------------------------------------------------- NBONDS: found 13395 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =28666.934 grad(E)=35.561 E(BOND)=1123.145 E(ANGL)=7036.717 | | E(VDW )=908.262 E(CDIH)=3544.773 E(NOE )=15614.512 E(PLAN)=439.525 | ------------------------------------------------------------------------------- NBONDS: found 13254 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =27905.762 grad(E)=28.076 E(BOND)=1034.556 E(ANGL)=6670.431 | | E(VDW )=876.009 E(CDIH)=3496.116 E(NOE )=15395.052 E(PLAN)=433.598 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =27373.020 grad(E)=26.335 E(BOND)=992.488 E(ANGL)=6425.855 | | E(VDW )=822.157 E(CDIH)=3437.534 E(NOE )=15260.682 E(PLAN)=434.303 | ------------------------------------------------------------------------------- NBONDS: found 13170 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =26975.150 grad(E)=27.082 E(BOND)=988.015 E(ANGL)=6321.497 | | E(VDW )=765.967 E(CDIH)=3387.821 E(NOE )=15080.029 E(PLAN)=431.821 | ------------------------------------------------------------------------------- NBONDS: found 13039 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =26712.854 grad(E)=20.139 E(BOND)=949.687 E(ANGL)=6290.129 | | E(VDW )=708.341 E(CDIH)=3350.618 E(NOE )=14985.535 E(PLAN)=428.545 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =26509.168 grad(E)=16.727 E(BOND)=946.258 E(ANGL)=6232.650 | | E(VDW )=651.891 E(CDIH)=3315.472 E(NOE )=14959.843 E(PLAN)=403.054 | ------------------------------------------------------------------------------- NBONDS: found 12908 intra-atom interactions NBONDS: found 12857 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =26162.082 grad(E)=25.306 E(BOND)=939.863 E(ANGL)=6241.021 | | E(VDW )=579.025 E(CDIH)=3283.879 E(NOE )=14771.159 E(PLAN)=347.134 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =25803.227 grad(E)=19.925 E(BOND)=930.889 E(ANGL)=6157.051 | | E(VDW )=550.895 E(CDIH)=3246.851 E(NOE )=14602.276 E(PLAN)=315.265 | ------------------------------------------------------------------------------- NBONDS: found 12772 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =25528.769 grad(E)=20.605 E(BOND)=904.536 E(ANGL)=6035.543 | | E(VDW )=546.031 E(CDIH)=3225.035 E(NOE )=14505.227 E(PLAN)=312.397 | ------------------------------------------------------------------------------- NBONDS: found 12665 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =25308.639 grad(E)=20.817 E(BOND)=898.125 E(ANGL)=5881.318 | | E(VDW )=515.175 E(CDIH)=3220.312 E(NOE )=14475.500 E(PLAN)=318.209 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =25151.829 grad(E)=20.470 E(BOND)=901.268 E(ANGL)=5859.640 | | E(VDW )=469.808 E(CDIH)=3208.687 E(NOE )=14400.628 E(PLAN)=311.798 | ------------------------------------------------------------------------------- NBONDS: found 12532 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =25019.385 grad(E)=15.771 E(BOND)=867.463 E(ANGL)=5801.788 | | E(VDW )=461.866 E(CDIH)=3202.254 E(NOE )=14380.804 E(PLAN)=305.211 | ------------------------------------------------------------------------------- NBONDS: found 12403 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =24889.555 grad(E)=16.057 E(BOND)=862.426 E(ANGL)=5799.783 | | E(VDW )=472.621 E(CDIH)=3172.026 E(NOE )=14282.426 E(PLAN)=300.273 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =24762.656 grad(E)=14.012 E(BOND)=847.373 E(ANGL)=5742.157 | | E(VDW )=489.344 E(CDIH)=3157.665 E(NOE )=14218.177 E(PLAN)=307.938 | ------------------------------------------------------------------------------- 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= 7044151.74 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : -0.22564 0.23715 0.01197 ang. mom. [amu A/ps] : -14882.01163-249197.03122 -47729.56424 kin. ener. [Kcal/mol] : 8.68079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12316 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36501.932 E(kin)=6066.652 temperature=3006.281 | | Etotal =30435.280 grad(E)=80.972 E(BOND)=84.737 E(ANGL)=574.216 | | E(DIHE)=0.000 E(IMPR)=11603.202 E(VDW )=489.344 E(CDIH)=3157.665 | | E(NOE )=14218.177 E(PLAN)=307.938 | ------------------------------------------------------------------------------- NBONDS: found 12335 intra-atom interactions NBONDS: found 12325 intra-atom interactions NBONDS: found 12268 intra-atom interactions NBONDS: found 12198 intra-atom interactions NBONDS: found 12206 intra-atom interactions NBONDS: found 12164 intra-atom interactions NBONDS: found 12145 intra-atom interactions NBONDS: found 12158 intra-atom interactions NBONDS: found 12228 intra-atom interactions NBONDS: found 12243 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32873.642 E(kin)=6852.046 temperature=3395.476 | | Etotal =26021.596 grad(E)=71.974 E(BOND)=3321.890 E(ANGL)=5498.863 | | E(DIHE)=0.000 E(IMPR)=6485.453 E(VDW )=463.409 E(CDIH)=1891.883 | | E(NOE )=8202.839 E(PLAN)=157.260 | ------------------------------------------------------------------------------- NBONDS: found 12258 intra-atom interactions NBONDS: found 12287 intra-atom interactions NBONDS: found 12300 intra-atom interactions NBONDS: found 12376 intra-atom interactions NBONDS: found 12444 intra-atom interactions NBONDS: found 12416 intra-atom interactions NBONDS: found 12381 intra-atom interactions NBONDS: found 12357 intra-atom interactions NBONDS: found 12305 intra-atom interactions NBONDS: found 12249 intra-atom interactions NBONDS: found 12201 intra-atom interactions NBONDS: found 12129 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29374.021 E(kin)=6651.382 temperature=3296.039 | | Etotal =22722.638 grad(E)=66.481 E(BOND)=2748.651 E(ANGL)=4643.558 | | E(DIHE)=0.000 E(IMPR)=6583.209 E(VDW )=394.345 E(CDIH)=1386.019 | | E(NOE )=6801.390 E(PLAN)=165.466 | ------------------------------------------------------------------------------- NBONDS: found 12076 intra-atom interactions NBONDS: found 12048 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 11985 intra-atom interactions NBONDS: found 11951 intra-atom interactions NBONDS: found 11903 intra-atom interactions NBONDS: found 11919 intra-atom interactions NBONDS: found 11939 intra-atom interactions NBONDS: found 11875 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27884.412 E(kin)=6412.825 temperature=3177.824 | | Etotal =21471.588 grad(E)=62.797 E(BOND)=2636.528 E(ANGL)=4741.426 | | E(DIHE)=0.000 E(IMPR)=6408.484 E(VDW )=339.585 E(CDIH)=1249.271 | | E(NOE )=5986.290 E(PLAN)=110.004 | ------------------------------------------------------------------------------- NBONDS: found 11826 intra-atom interactions NBONDS: found 11767 intra-atom interactions NBONDS: found 11733 intra-atom interactions NBONDS: found 11729 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11729 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11709 intra-atom interactions NBONDS: found 11633 intra-atom interactions NBONDS: found 11619 intra-atom interactions NBONDS: found 11639 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26654.514 E(kin)=6179.947 temperature=3062.423 | | Etotal =20474.567 grad(E)=63.373 E(BOND)=2311.487 E(ANGL)=4172.616 | | E(DIHE)=0.000 E(IMPR)=6757.471 E(VDW )=310.035 E(CDIH)=1290.770 | | E(NOE )=5531.573 E(PLAN)=100.614 | ------------------------------------------------------------------------------- NBONDS: found 11683 intra-atom interactions NBONDS: found 11659 intra-atom interactions NBONDS: found 11621 intra-atom interactions NBONDS: found 11594 intra-atom interactions NBONDS: found 11567 intra-atom interactions NBONDS: found 11554 intra-atom interactions NBONDS: found 11493 intra-atom interactions NBONDS: found 11477 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26090.688 E(kin)=6356.843 temperature=3150.082 | | Etotal =19733.845 grad(E)=63.445 E(BOND)=2226.646 E(ANGL)=4160.348 | | E(DIHE)=0.000 E(IMPR)=6155.854 E(VDW )=243.689 E(CDIH)=1333.023 | | E(NOE )=5485.104 E(PLAN)=129.180 | ------------------------------------------------------------------------------- NBONDS: found 11484 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11544 intra-atom interactions NBONDS: found 11541 intra-atom interactions NBONDS: found 11549 intra-atom interactions NBONDS: found 11557 intra-atom interactions NBONDS: found 11586 intra-atom interactions NBONDS: found 11578 intra-atom interactions NBONDS: found 11596 intra-atom interactions NBONDS: found 11616 intra-atom interactions NBONDS: found 11661 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25742.459 E(kin)=6414.895 temperature=3178.850 | | Etotal =19327.564 grad(E)=63.621 E(BOND)=2353.439 E(ANGL)=4148.978 | | E(DIHE)=0.000 E(IMPR)=6258.198 E(VDW )=323.153 E(CDIH)=1055.676 | | E(NOE )=5065.225 E(PLAN)=122.895 | ------------------------------------------------------------------------------- NBONDS: found 11628 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11642 intra-atom interactions NBONDS: found 11677 intra-atom interactions NBONDS: found 11664 intra-atom interactions NBONDS: found 11663 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11735 intra-atom interactions NBONDS: found 11766 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25381.550 E(kin)=6128.129 temperature=3036.745 | | Etotal =19253.421 grad(E)=64.990 E(BOND)=2535.173 E(ANGL)=3840.546 | | E(DIHE)=0.000 E(IMPR)=6145.152 E(VDW )=275.043 E(CDIH)=1163.882 | | E(NOE )=5143.015 E(PLAN)=150.609 | ------------------------------------------------------------------------------- NBONDS: found 11750 intra-atom interactions NBONDS: found 11744 intra-atom interactions NBONDS: found 11735 intra-atom interactions NBONDS: found 11683 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11687 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38178.105 E(kin)=5808.419 temperature=2878.315 | | Etotal =32369.686 grad(E)=122.305 E(BOND)=4957.365 E(ANGL)=8235.265 | | E(DIHE)=0.000 E(IMPR)=12636.186 E(VDW )=257.804 E(CDIH)=1097.518 | | E(NOE )=5018.865 E(PLAN)=166.683 | ------------------------------------------------------------------------------- NBONDS: found 11627 intra-atom interactions NBONDS: found 11652 intra-atom interactions NBONDS: found 11678 intra-atom interactions NBONDS: found 11678 intra-atom interactions NBONDS: found 11634 intra-atom interactions NBONDS: found 11640 intra-atom interactions NBONDS: found 11728 intra-atom interactions NBONDS: found 11724 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35528.405 E(kin)=7035.372 temperature=3486.322 | | Etotal =28493.033 grad(E)=98.792 E(BOND)=2962.457 E(ANGL)=5861.477 | | E(DIHE)=0.000 E(IMPR)=11143.920 E(VDW )=523.051 E(CDIH)=1745.444 | | E(NOE )=5940.797 E(PLAN)=315.887 | ------------------------------------------------------------------------------- NBONDS: found 11744 intra-atom interactions NBONDS: found 11742 intra-atom interactions NBONDS: found 11727 intra-atom interactions NBONDS: found 11743 intra-atom interactions NBONDS: found 11715 intra-atom interactions NBONDS: found 11697 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11564 intra-atom interactions NBONDS: found 11572 intra-atom interactions NBONDS: found 11556 intra-atom interactions NBONDS: found 11567 intra-atom interactions NBONDS: found 11585 intra-atom interactions NBONDS: found 11610 intra-atom interactions NBONDS: found 11636 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33295.895 E(kin)=6227.081 temperature=3085.780 | | Etotal =27068.814 grad(E)=93.911 E(BOND)=2586.430 E(ANGL)=5311.645 | | E(DIHE)=0.000 E(IMPR)=11248.088 E(VDW )=227.310 E(CDIH)=1532.281 | | E(NOE )=5912.198 E(PLAN)=250.862 | ------------------------------------------------------------------------------- NBONDS: found 11671 intra-atom interactions NBONDS: found 11656 intra-atom interactions NBONDS: found 11605 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11577 intra-atom interactions NBONDS: found 11563 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11508 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11487 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33123.262 E(kin)=6196.135 temperature=3070.445 | | Etotal =26927.127 grad(E)=95.086 E(BOND)=2392.533 E(ANGL)=5470.667 | | E(DIHE)=0.000 E(IMPR)=10973.512 E(VDW )=512.391 E(CDIH)=1463.973 | | E(NOE )=5888.043 E(PLAN)=226.009 | ------------------------------------------------------------------------------- NBONDS: found 11462 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11368 intra-atom interactions NBONDS: found 11272 intra-atom interactions NBONDS: found 11230 intra-atom interactions NBONDS: found 11236 intra-atom interactions NBONDS: found 11265 intra-atom interactions NBONDS: found 11264 intra-atom interactions NBONDS: found 11296 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32928.634 E(kin)=6156.118 temperature=3050.615 | | Etotal =26772.516 grad(E)=96.353 E(BOND)=2693.136 E(ANGL)=5383.336 | | E(DIHE)=0.000 E(IMPR)=11050.620 E(VDW )=377.727 E(CDIH)=1473.277 | | E(NOE )=5595.979 E(PLAN)=198.440 | ------------------------------------------------------------------------------- NBONDS: found 11327 intra-atom interactions NBONDS: found 11368 intra-atom interactions NBONDS: found 11379 intra-atom interactions NBONDS: found 11414 intra-atom interactions NBONDS: found 11444 intra-atom interactions NBONDS: found 11392 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11401 intra-atom interactions NBONDS: found 11443 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=32779.243 E(kin)=6250.006 temperature=3097.140 | | Etotal =26529.237 grad(E)=94.477 E(BOND)=2712.842 E(ANGL)=5081.587 | | E(DIHE)=0.000 E(IMPR)=11058.922 E(VDW )=366.821 E(CDIH)=1529.359 | | E(NOE )=5533.625 E(PLAN)=246.080 | ------------------------------------------------------------------------------- NBONDS: found 11366 intra-atom interactions NBONDS: found 11303 intra-atom interactions NBONDS: found 11289 intra-atom interactions NBONDS: found 11322 intra-atom interactions NBONDS: found 11334 intra-atom interactions NBONDS: found 11312 intra-atom interactions NBONDS: found 11328 intra-atom interactions NBONDS: found 11283 intra-atom interactions NBONDS: found 11284 intra-atom interactions NBONDS: found 11289 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32636.207 E(kin)=5783.757 temperature=2866.094 | | Etotal =26852.450 grad(E)=96.394 E(BOND)=2894.104 E(ANGL)=4909.846 | | E(DIHE)=0.000 E(IMPR)=11358.956 E(VDW )=330.827 E(CDIH)=1297.834 | | E(NOE )=5836.582 E(PLAN)=224.300 | ------------------------------------------------------------------------------- NBONDS: found 11351 intra-atom interactions NBONDS: found 11345 intra-atom interactions NBONDS: found 11319 intra-atom interactions NBONDS: found 11317 intra-atom interactions NBONDS: found 11272 intra-atom interactions NBONDS: found 11285 intra-atom interactions NBONDS: found 11312 intra-atom interactions NBONDS: found 11278 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=32638.079 E(kin)=5941.575 temperature=2944.300 | | Etotal =26696.504 grad(E)=95.537 E(BOND)=2553.587 E(ANGL)=5361.945 | | E(DIHE)=0.000 E(IMPR)=10883.075 E(VDW )=337.444 E(CDIH)=1621.231 | | E(NOE )=5780.105 E(PLAN)=159.118 | ------------------------------------------------------------------------------- NBONDS: found 11272 intra-atom interactions NBONDS: found 11236 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11220 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11235 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=43661.003 E(kin)=5868.780 temperature=2908.227 | | Etotal =37792.223 grad(E)=118.334 E(BOND)=2769.380 E(ANGL)=5288.179 | | E(DIHE)=0.000 E(IMPR)=21908.897 E(VDW )=338.763 E(CDIH)=1574.717 | | E(NOE )=5734.279 E(PLAN)=178.008 | ------------------------------------------------------------------------------- NBONDS: found 11248 intra-atom interactions NBONDS: found 11294 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11355 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11468 intra-atom interactions NBONDS: found 11467 intra-atom interactions NBONDS: found 11515 intra-atom interactions NBONDS: found 11526 intra-atom interactions NBONDS: found 11547 intra-atom interactions NBONDS: found 11591 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11695 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=38230.124 E(kin)=7980.329 temperature=3954.588 | | Etotal =30249.795 grad(E)=101.358 E(BOND)=3210.284 E(ANGL)=8423.742 | | E(DIHE)=0.000 E(IMPR)=9099.435 E(VDW )=406.971 E(CDIH)=1790.670 | | E(NOE )=7159.108 E(PLAN)=159.586 | ------------------------------------------------------------------------------- NBONDS: found 11733 intra-atom interactions NBONDS: found 11768 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11790 intra-atom interactions NBONDS: found 11876 intra-atom interactions NBONDS: found 11875 intra-atom interactions NBONDS: found 11912 intra-atom interactions NBONDS: found 11955 intra-atom interactions NBONDS: found 11969 intra-atom interactions NBONDS: found 11986 intra-atom interactions NBONDS: found 12043 intra-atom interactions NBONDS: found 12085 intra-atom interactions NBONDS: found 12108 intra-atom interactions NBONDS: found 12121 intra-atom interactions NBONDS: found 12158 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34557.028 E(kin)=8263.278 temperature=4094.801 | | Etotal =26293.751 grad(E)=104.735 E(BOND)=3287.931 E(ANGL)=7633.480 | | E(DIHE)=0.000 E(IMPR)=4535.862 E(VDW )=460.762 E(CDIH)=1785.343 | | E(NOE )=8418.085 E(PLAN)=172.288 | ------------------------------------------------------------------------------- NBONDS: found 12173 intra-atom interactions NBONDS: found 12233 intra-atom interactions NBONDS: found 12264 intra-atom interactions NBONDS: found 12297 intra-atom interactions NBONDS: found 12379 intra-atom interactions NBONDS: found 12385 intra-atom interactions NBONDS: found 12460 intra-atom interactions NBONDS: found 12515 intra-atom interactions NBONDS: found 12584 intra-atom interactions NBONDS: found 12645 intra-atom interactions NBONDS: found 12696 intra-atom interactions NBONDS: found 12696 intra-atom interactions NBONDS: found 12683 intra-atom interactions NBONDS: found 12724 intra-atom interactions NBONDS: found 12734 intra-atom interactions NBONDS: found 12759 intra-atom interactions NBONDS: found 12784 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33950.302 E(kin)=8398.531 temperature=4161.825 | | Etotal =25551.771 grad(E)=117.419 E(BOND)=3698.350 E(ANGL)=6924.886 | | E(DIHE)=0.000 E(IMPR)=3652.283 E(VDW )=505.149 E(CDIH)=1962.087 | | E(NOE )=8531.122 E(PLAN)=277.894 | ------------------------------------------------------------------------------- NBONDS: found 12803 intra-atom interactions NBONDS: found 12806 intra-atom interactions NBONDS: found 12807 intra-atom interactions NBONDS: found 12850 intra-atom interactions NBONDS: found 12827 intra-atom interactions NBONDS: found 12838 intra-atom interactions NBONDS: found 12856 intra-atom interactions NBONDS: found 12818 intra-atom interactions NBONDS: found 12797 intra-atom interactions NBONDS: found 12805 intra-atom interactions NBONDS: found 12782 intra-atom interactions NBONDS: found 12780 intra-atom interactions NBONDS: found 12773 intra-atom interactions NBONDS: found 12765 intra-atom interactions NBONDS: found 12780 intra-atom interactions NBONDS: found 12755 intra-atom interactions NBONDS: found 12772 intra-atom interactions NBONDS: found 12781 intra-atom interactions NBONDS: found 12770 intra-atom interactions NBONDS: found 12830 intra-atom interactions NBONDS: found 12846 intra-atom interactions NBONDS: found 12862 intra-atom interactions NBONDS: found 12847 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30866.995 E(kin)=6691.796 temperature=3316.066 | | Etotal =24175.199 grad(E)=111.421 E(BOND)=3330.549 E(ANGL)=6660.631 | | E(DIHE)=0.000 E(IMPR)=2952.776 E(VDW )=496.321 E(CDIH)=1946.450 | | E(NOE )=8553.977 E(PLAN)=234.495 | ------------------------------------------------------------------------------- NBONDS: found 12877 intra-atom interactions NBONDS: found 12918 intra-atom interactions NBONDS: found 12926 intra-atom interactions NBONDS: found 12936 intra-atom interactions NBONDS: found 12987 intra-atom interactions NBONDS: found 13003 intra-atom interactions NBONDS: found 13017 intra-atom interactions NBONDS: found 13039 intra-atom interactions NBONDS: found 13042 intra-atom interactions NBONDS: found 13037 intra-atom interactions NBONDS: found 13055 intra-atom interactions NBONDS: found 13096 intra-atom interactions NBONDS: found 13139 intra-atom interactions NBONDS: found 13155 intra-atom interactions NBONDS: found 13155 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29090.669 E(kin)=6608.777 temperature=3274.927 | | Etotal =22481.892 grad(E)=98.540 E(BOND)=3304.926 E(ANGL)=6491.983 | | E(DIHE)=0.000 E(IMPR)=2737.665 E(VDW )=505.869 E(CDIH)=1402.598 | | E(NOE )=7859.317 E(PLAN)=179.534 | ------------------------------------------------------------------------------- NBONDS: found 13186 intra-atom interactions NBONDS: found 13156 intra-atom interactions NBONDS: found 13169 intra-atom interactions NBONDS: found 13217 intra-atom interactions NBONDS: found 13251 intra-atom interactions NBONDS: found 13326 intra-atom interactions NBONDS: found 13383 intra-atom interactions NBONDS: found 13352 intra-atom interactions NBONDS: found 13346 intra-atom interactions NBONDS: found 13365 intra-atom interactions NBONDS: found 13367 intra-atom interactions NBONDS: found 13334 intra-atom interactions NBONDS: found 13335 intra-atom interactions NBONDS: found 13338 intra-atom interactions NBONDS: found 13373 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29900.521 E(kin)=6730.112 temperature=3335.053 | | Etotal =23170.410 grad(E)=107.634 E(BOND)=3428.923 E(ANGL)=6444.851 | | E(DIHE)=0.000 E(IMPR)=2945.190 E(VDW )=505.365 E(CDIH)=1644.023 | | E(NOE )=8022.973 E(PLAN)=179.086 | ------------------------------------------------------------------------------- NBONDS: found 13443 intra-atom interactions NBONDS: found 13535 intra-atom interactions NBONDS: found 13603 intra-atom interactions NBONDS: found 13650 intra-atom interactions NBONDS: found 13695 intra-atom interactions NBONDS: found 13711 intra-atom interactions NBONDS: found 13698 intra-atom interactions NBONDS: found 13710 intra-atom interactions NBONDS: found 13709 intra-atom interactions NBONDS: found 13760 intra-atom interactions NBONDS: found 13803 intra-atom interactions NBONDS: found 13868 intra-atom interactions NBONDS: found 13941 intra-atom interactions NBONDS: found 13964 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29810.521 E(kin)=6516.705 temperature=3229.301 | | Etotal =23293.816 grad(E)=115.291 E(BOND)=3433.836 E(ANGL)=6565.094 | | E(DIHE)=0.000 E(IMPR)=2544.344 E(VDW )=531.201 E(CDIH)=1854.946 | | E(NOE )=8212.735 E(PLAN)=151.659 | ------------------------------------------------------------------------------- NBONDS: found 13993 intra-atom interactions NBONDS: found 13996 intra-atom interactions NBONDS: found 13991 intra-atom interactions NBONDS: found 14014 intra-atom interactions NBONDS: found 14078 intra-atom interactions NBONDS: found 14090 intra-atom interactions NBONDS: found 14155 intra-atom interactions NBONDS: found 14230 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12944 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=40075.186 E(kin)=6427.263 temperature=3184.979 | | Etotal =33647.923 grad(E)=207.357 E(BOND)=6132.906 E(ANGL)=12597.851 | | E(DIHE)=0.000 E(IMPR)=4969.933 E(VDW )=106.247 E(CDIH)=1663.778 | | E(NOE )=8008.044 E(PLAN)=169.164 | ------------------------------------------------------------------------------- NBONDS: found 13040 intra-atom interactions NBONDS: found 13109 intra-atom interactions NBONDS: found 13175 intra-atom interactions NBONDS: found 13237 intra-atom interactions NBONDS: found 13338 intra-atom interactions NBONDS: found 13447 intra-atom interactions NBONDS: found 13549 intra-atom interactions NBONDS: found 13603 intra-atom interactions NBONDS: found 13630 intra-atom interactions NBONDS: found 13650 intra-atom interactions NBONDS: found 13702 intra-atom interactions NBONDS: found 13759 intra-atom interactions NBONDS: found 13819 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34728.715 E(kin)=6606.925 temperature=3274.009 | | Etotal =28121.790 grad(E)=142.862 E(BOND)=3777.945 E(ANGL)=7760.688 | | E(DIHE)=0.000 E(IMPR)=3569.718 E(VDW )=122.646 E(CDIH)=1946.035 | | E(NOE )=10770.801 E(PLAN)=173.957 | ------------------------------------------------------------------------------- NBONDS: found 13823 intra-atom interactions NBONDS: found 13870 intra-atom interactions NBONDS: found 13909 intra-atom interactions NBONDS: found 13927 intra-atom interactions NBONDS: found 13988 intra-atom interactions NBONDS: found 14003 intra-atom interactions NBONDS: found 13974 intra-atom interactions NBONDS: found 14041 intra-atom interactions NBONDS: found 14095 intra-atom interactions NBONDS: found 14145 intra-atom interactions NBONDS: found 14193 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33630.987 E(kin)=6852.253 temperature=3395.579 | | Etotal =26778.734 grad(E)=126.709 E(BOND)=3046.126 E(ANGL)=7360.902 | | E(DIHE)=0.000 E(IMPR)=3352.683 E(VDW )=128.663 E(CDIH)=1697.122 | | E(NOE )=10916.067 E(PLAN)=277.171 | ------------------------------------------------------------------------------- NBONDS: found 14264 intra-atom interactions NBONDS: found 14293 intra-atom interactions NBONDS: found 14241 intra-atom interactions NBONDS: found 14188 intra-atom interactions NBONDS: found 14217 intra-atom interactions NBONDS: found 14294 intra-atom interactions NBONDS: found 14322 intra-atom interactions NBONDS: found 14314 intra-atom interactions NBONDS: found 14287 intra-atom interactions NBONDS: found 14294 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33451.817 E(kin)=5970.811 temperature=2958.787 | | Etotal =27481.007 grad(E)=135.338 E(BOND)=3238.813 E(ANGL)=8472.852 | | E(DIHE)=0.000 E(IMPR)=3201.209 E(VDW )=127.516 E(CDIH)=2063.037 | | E(NOE )=10164.027 E(PLAN)=213.554 | ------------------------------------------------------------------------------- NBONDS: found 14355 intra-atom interactions NBONDS: found 14330 intra-atom interactions NBONDS: found 14377 intra-atom interactions NBONDS: found 14410 intra-atom interactions NBONDS: found 14480 intra-atom interactions NBONDS: found 14564 intra-atom interactions NBONDS: found 14616 intra-atom interactions NBONDS: found 14651 intra-atom interactions NBONDS: found 14732 intra-atom interactions NBONDS: found 14760 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=33151.687 E(kin)=5881.020 temperature=2914.292 | | Etotal =27270.667 grad(E)=134.776 E(BOND)=3303.341 E(ANGL)=7612.121 | | E(DIHE)=0.000 E(IMPR)=3306.051 E(VDW )=141.316 E(CDIH)=1944.235 | | E(NOE )=10714.412 E(PLAN)=249.192 | ------------------------------------------------------------------------------- NBONDS: found 14860 intra-atom interactions NBONDS: found 14965 intra-atom interactions NBONDS: found 15011 intra-atom interactions NBONDS: found 15028 intra-atom interactions NBONDS: found 15123 intra-atom interactions NBONDS: found 15091 intra-atom interactions NBONDS: found 15060 intra-atom interactions NBONDS: found 15038 intra-atom interactions NBONDS: found 14976 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=33114.530 E(kin)=6052.549 temperature=2999.292 | | Etotal =27061.981 grad(E)=129.089 E(BOND)=3298.438 E(ANGL)=7412.729 | | E(DIHE)=0.000 E(IMPR)=3167.003 E(VDW )=141.926 E(CDIH)=2045.921 | | E(NOE )=10664.003 E(PLAN)=331.962 | ------------------------------------------------------------------------------- NBONDS: found 14974 intra-atom interactions NBONDS: found 14996 intra-atom interactions NBONDS: found 15002 intra-atom interactions NBONDS: found 15033 intra-atom interactions NBONDS: found 15065 intra-atom interactions NBONDS: found 15101 intra-atom interactions NBONDS: found 15195 intra-atom interactions NBONDS: found 15297 intra-atom interactions NBONDS: found 15324 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=33222.525 E(kin)=5936.551 temperature=2941.811 | | Etotal =27285.974 grad(E)=135.205 E(BOND)=3264.422 E(ANGL)=8026.566 | | E(DIHE)=0.000 E(IMPR)=3044.646 E(VDW )=145.917 E(CDIH)=1859.830 | | E(NOE )=10671.148 E(PLAN)=273.445 | ------------------------------------------------------------------------------- NBONDS: found 15409 intra-atom interactions NBONDS: found 15444 intra-atom interactions NBONDS: found 15391 intra-atom interactions NBONDS: found 15383 intra-atom interactions NBONDS: found 15345 intra-atom interactions NBONDS: found 15307 intra-atom interactions NBONDS: found 15314 intra-atom interactions NBONDS: found 15335 intra-atom interactions NBONDS: found 15353 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33086.244 E(kin)=6056.664 temperature=3001.331 | | Etotal =27029.580 grad(E)=134.659 E(BOND)=3572.328 E(ANGL)=7735.858 | | E(DIHE)=0.000 E(IMPR)=3360.782 E(VDW )=148.902 E(CDIH)=1826.968 | | E(NOE )=10067.770 E(PLAN)=316.971 | ------------------------------------------------------------------------------- NBONDS: found 15375 intra-atom interactions NBONDS: found 15510 intra-atom interactions NBONDS: found 15554 intra-atom interactions NBONDS: found 15575 intra-atom interactions NBONDS: found 15678 intra-atom interactions NBONDS: found 15728 intra-atom interactions NBONDS: found 15770 intra-atom interactions NBONDS: found 15800 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=33277.409 E(kin)=6170.151 temperature=3057.569 | | Etotal =27107.258 grad(E)=146.195 E(BOND)=3149.317 E(ANGL)=7835.627 | | E(DIHE)=0.000 E(IMPR)=3413.258 E(VDW )=155.981 E(CDIH)=1974.808 | | E(NOE )=10284.304 E(PLAN)=293.963 | ------------------------------------------------------------------------------- NBONDS: found 15822 intra-atom interactions NBONDS: found 15829 intra-atom interactions NBONDS: found 15779 intra-atom interactions NBONDS: found 15812 intra-atom interactions NBONDS: found 15855 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15821 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=33035.588 E(kin)=5855.767 temperature=2901.779 | | Etotal =27179.821 grad(E)=139.903 E(BOND)=3471.325 E(ANGL)=8106.943 | | E(DIHE)=0.000 E(IMPR)=3170.295 E(VDW )=155.071 E(CDIH)=1724.235 | | E(NOE )=10147.003 E(PLAN)=404.950 | ------------------------------------------------------------------------------- NBONDS: found 15832 intra-atom interactions NBONDS: found 15884 intra-atom interactions NBONDS: found 15898 intra-atom interactions NBONDS: found 15940 intra-atom interactions NBONDS: found 15906 intra-atom interactions NBONDS: found 15817 intra-atom interactions NBONDS: found 15790 intra-atom interactions NBONDS: found 15770 intra-atom interactions NBONDS: found 15844 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=33042.408 E(kin)=6350.741 temperature=3147.059 | | Etotal =26691.667 grad(E)=133.537 E(BOND)=3340.349 E(ANGL)=7552.076 | | E(DIHE)=0.000 E(IMPR)=3112.354 E(VDW )=154.733 E(CDIH)=1892.395 | | E(NOE )=10258.489 E(PLAN)=381.272 | ------------------------------------------------------------------------------- NBONDS: found 15891 intra-atom interactions NBONDS: found 15897 intra-atom interactions NBONDS: found 15833 intra-atom interactions NBONDS: found 15845 intra-atom interactions NBONDS: found 15814 intra-atom interactions NBONDS: found 15824 intra-atom interactions NBONDS: found 15859 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=32915.465 E(kin)=6094.968 temperature=3020.313 | | Etotal =26820.497 grad(E)=134.335 E(BOND)=3047.387 E(ANGL)=8072.756 | | E(DIHE)=0.000 E(IMPR)=3198.989 E(VDW )=153.371 E(CDIH)=1824.845 | | E(NOE )=10199.332 E(PLAN)=323.817 | ------------------------------------------------------------------------------- NBONDS: found 15922 intra-atom interactions NBONDS: found 15957 intra-atom interactions NBONDS: found 15997 intra-atom interactions NBONDS: found 16031 intra-atom interactions NBONDS: found 16033 intra-atom interactions NBONDS: found 16066 intra-atom interactions NBONDS: found 16132 intra-atom interactions NBONDS: found 16219 intra-atom interactions NBONDS: found 16241 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=32869.242 E(kin)=6162.780 temperature=3053.916 | | Etotal =26706.462 grad(E)=139.703 E(BOND)=3087.743 E(ANGL)=8073.805 | | E(DIHE)=0.000 E(IMPR)=3028.908 E(VDW )=159.912 E(CDIH)=1774.758 | | E(NOE )=10239.186 E(PLAN)=342.149 | ------------------------------------------------------------------------------- NBONDS: found 16278 intra-atom interactions NBONDS: found 16324 intra-atom interactions NBONDS: found 16377 intra-atom interactions NBONDS: found 16445 intra-atom interactions NBONDS: found 16499 intra-atom interactions NBONDS: found 16559 intra-atom interactions NBONDS: found 16627 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=32728.759 E(kin)=6090.839 temperature=3018.266 | | Etotal =26637.920 grad(E)=134.756 E(BOND)=2767.408 E(ANGL)=7922.468 | | E(DIHE)=0.000 E(IMPR)=3195.853 E(VDW )=172.538 E(CDIH)=1842.011 | | E(NOE )=10365.119 E(PLAN)=372.523 | ------------------------------------------------------------------------------- NBONDS: found 16724 intra-atom interactions NBONDS: found 16775 intra-atom interactions NBONDS: found 16757 intra-atom interactions NBONDS: found 16716 intra-atom interactions NBONDS: found 16617 intra-atom interactions NBONDS: found 16489 intra-atom interactions NBONDS: found 16482 intra-atom interactions NBONDS: found 16502 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=32825.537 E(kin)=6111.143 temperature=3028.328 | | Etotal =26714.394 grad(E)=129.660 E(BOND)=3072.811 E(ANGL)=7853.552 | | E(DIHE)=0.000 E(IMPR)=2886.313 E(VDW )=165.860 E(CDIH)=1921.117 | | E(NOE )=10439.759 E(PLAN)=374.982 | ------------------------------------------------------------------------------- NBONDS: found 16589 intra-atom interactions NBONDS: found 16605 intra-atom interactions NBONDS: found 16522 intra-atom interactions NBONDS: found 16441 intra-atom interactions NBONDS: found 16402 intra-atom interactions NBONDS: found 16371 intra-atom interactions NBONDS: found 16383 intra-atom interactions NBONDS: found 16350 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=32709.943 E(kin)=6066.431 temperature=3006.171 | | Etotal =26643.512 grad(E)=133.871 E(BOND)=3063.975 E(ANGL)=7978.044 | | E(DIHE)=0.000 E(IMPR)=3159.924 E(VDW )=160.781 E(CDIH)=1655.590 | | E(NOE )=10278.365 E(PLAN)=346.833 | ------------------------------------------------------------------------------- NBONDS: found 16408 intra-atom interactions NBONDS: found 16492 intra-atom interactions NBONDS: found 16495 intra-atom interactions NBONDS: found 16558 intra-atom interactions NBONDS: found 16507 intra-atom interactions NBONDS: found 16459 intra-atom interactions NBONDS: found 16462 intra-atom interactions NBONDS: found 16495 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=32664.003 E(kin)=6067.654 temperature=3006.777 | | Etotal =26596.350 grad(E)=129.688 E(BOND)=3214.489 E(ANGL)=8160.476 | | E(DIHE)=0.000 E(IMPR)=2888.505 E(VDW )=157.652 E(CDIH)=1633.085 | | E(NOE )=10151.326 E(PLAN)=390.816 | ------------------------------------------------------------------------------- NBONDS: found 16422 intra-atom interactions NBONDS: found 16398 intra-atom interactions NBONDS: found 16351 intra-atom interactions NBONDS: found 16312 intra-atom interactions NBONDS: found 16399 intra-atom interactions NBONDS: found 16415 intra-atom interactions NBONDS: found 16440 intra-atom interactions NBONDS: found 16544 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=32694.666 E(kin)=6050.239 temperature=2998.147 | | Etotal =26644.427 grad(E)=133.558 E(BOND)=3279.417 E(ANGL)=7859.116 | | E(DIHE)=0.000 E(IMPR)=2961.625 E(VDW )=166.811 E(CDIH)=1594.798 | | E(NOE )=10455.790 E(PLAN)=326.871 | ------------------------------------------------------------------------------- NBONDS: found 16598 intra-atom interactions NBONDS: found 16593 intra-atom interactions NBONDS: found 16663 intra-atom interactions NBONDS: found 16683 intra-atom interactions NBONDS: found 16736 intra-atom interactions NBONDS: found 16771 intra-atom interactions NBONDS: found 16803 intra-atom interactions NBONDS: found 16836 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=32740.438 E(kin)=6296.414 temperature=3120.137 | | Etotal =26444.024 grad(E)=126.806 E(BOND)=3037.540 E(ANGL)=8144.070 | | E(DIHE)=0.000 E(IMPR)=3369.879 E(VDW )=170.041 E(CDIH)=1608.014 | | E(NOE )=9793.781 E(PLAN)=320.701 | ------------------------------------------------------------------------------- NBONDS: found 16882 intra-atom interactions NBONDS: found 16988 intra-atom interactions NBONDS: found 17013 intra-atom interactions NBONDS: found 17149 intra-atom interactions NBONDS: found 17250 intra-atom interactions NBONDS: found 17319 intra-atom interactions NBONDS: found 17335 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=32919.552 E(kin)=6236.568 temperature=3090.481 | | Etotal =26682.983 grad(E)=134.616 E(BOND)=3050.552 E(ANGL)=8330.299 | | E(DIHE)=0.000 E(IMPR)=2896.182 E(VDW )=178.077 E(CDIH)=1716.444 | | E(NOE )=10142.179 E(PLAN)=369.250 | ------------------------------------------------------------------------------- NBONDS: found 17354 intra-atom interactions NBONDS: found 17408 intra-atom interactions NBONDS: found 17448 intra-atom interactions NBONDS: found 17362 intra-atom interactions NBONDS: found 17279 intra-atom interactions NBONDS: found 17308 intra-atom interactions NBONDS: found 17275 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=32855.520 E(kin)=6164.789 temperature=3054.912 | | Etotal =26690.731 grad(E)=135.094 E(BOND)=3268.094 E(ANGL)=7828.882 | | E(DIHE)=0.000 E(IMPR)=2929.769 E(VDW )=172.237 E(CDIH)=1610.185 | | E(NOE )=10448.849 E(PLAN)=432.716 | ------------------------------------------------------------------------------- NBONDS: found 17308 intra-atom interactions NBONDS: found 17322 intra-atom interactions NBONDS: found 17412 intra-atom interactions NBONDS: found 17480 intra-atom interactions NBONDS: found 17669 intra-atom interactions NBONDS: found 17721 intra-atom interactions NBONDS: found 17724 intra-atom interactions NBONDS: found 17803 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=32745.067 E(kin)=6086.832 temperature=3016.281 | | Etotal =26658.235 grad(E)=133.531 E(BOND)=3042.565 E(ANGL)=8097.705 | | E(DIHE)=0.000 E(IMPR)=3311.712 E(VDW )=181.151 E(CDIH)=1571.300 | | E(NOE )=10068.781 E(PLAN)=385.020 | ------------------------------------------------------------------------------- NBONDS: found 17757 intra-atom interactions NBONDS: found 17778 intra-atom interactions NBONDS: found 17840 intra-atom interactions NBONDS: found 17875 intra-atom interactions NBONDS: found 17926 intra-atom interactions NBONDS: found 17941 intra-atom interactions NBONDS: found 17961 intra-atom interactions NBONDS: found 18031 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=32676.152 E(kin)=5975.860 temperature=2961.290 | | Etotal =26700.292 grad(E)=133.931 E(BOND)=3206.073 E(ANGL)=7925.963 | | E(DIHE)=0.000 E(IMPR)=3112.001 E(VDW )=187.217 E(CDIH)=1714.691 | | E(NOE )=10181.573 E(PLAN)=372.773 | ------------------------------------------------------------------------------- NBONDS: found 18122 intra-atom interactions NBONDS: found 18149 intra-atom interactions NBONDS: found 18180 intra-atom interactions NBONDS: found 18232 intra-atom interactions NBONDS: found 18296 intra-atom interactions NBONDS: found 18359 intra-atom interactions NBONDS: found 18338 intra-atom interactions NBONDS: found 18325 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=32713.320 E(kin)=6193.279 temperature=3069.030 | | Etotal =26520.041 grad(E)=130.282 E(BOND)=3263.600 E(ANGL)=7886.684 | | E(DIHE)=0.000 E(IMPR)=2946.261 E(VDW )=192.754 E(CDIH)=1705.011 | | E(NOE )=10068.844 E(PLAN)=456.888 | ------------------------------------------------------------------------------- NBONDS: found 18315 intra-atom interactions NBONDS: found 18338 intra-atom interactions NBONDS: found 18379 intra-atom interactions NBONDS: found 18386 intra-atom interactions NBONDS: found 18384 intra-atom interactions NBONDS: found 18424 intra-atom interactions NBONDS: found 18473 intra-atom interactions NBONDS: found 18561 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=32680.140 E(kin)=5850.248 temperature=2899.043 | | Etotal =26829.892 grad(E)=138.890 E(BOND)=3168.849 E(ANGL)=8318.079 | | E(DIHE)=0.000 E(IMPR)=3242.537 E(VDW )=199.159 E(CDIH)=1783.894 | | E(NOE )=9775.626 E(PLAN)=341.748 | ------------------------------------------------------------------------------- NBONDS: found 18537 intra-atom interactions NBONDS: found 18529 intra-atom interactions NBONDS: found 18552 intra-atom interactions NBONDS: found 18642 intra-atom interactions NBONDS: found 18696 intra-atom interactions NBONDS: found 18684 intra-atom interactions NBONDS: found 18743 intra-atom interactions NBONDS: found 18762 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=32677.621 E(kin)=6380.878 temperature=3161.993 | | Etotal =26296.743 grad(E)=125.647 E(BOND)=2956.123 E(ANGL)=8267.105 | | E(DIHE)=0.000 E(IMPR)=2954.295 E(VDW )=206.972 E(CDIH)=1805.212 | | E(NOE )=9786.711 E(PLAN)=320.325 | ------------------------------------------------------------------------------- NBONDS: found 18797 intra-atom interactions NBONDS: found 18746 intra-atom interactions NBONDS: found 18713 intra-atom interactions NBONDS: found 18708 intra-atom interactions NBONDS: found 18625 intra-atom interactions NBONDS: found 18641 intra-atom interactions NBONDS: found 18738 intra-atom interactions NBONDS: found 18824 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=32774.599 E(kin)=5923.833 temperature=2935.508 | | Etotal =26850.766 grad(E)=138.552 E(BOND)=3211.084 E(ANGL)=8477.184 | | E(DIHE)=0.000 E(IMPR)=2834.724 E(VDW )=205.420 E(CDIH)=1758.664 | | E(NOE )=10016.722 E(PLAN)=346.968 | ------------------------------------------------------------------------------- NBONDS: found 18873 intra-atom interactions NBONDS: found 18908 intra-atom interactions NBONDS: found 18937 intra-atom interactions NBONDS: found 18928 intra-atom interactions NBONDS: found 18951 intra-atom interactions NBONDS: found 19025 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19153 intra-atom interactions NBONDS: found 19238 intra-atom interactions NBONDS: found 19260 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=32987.293 E(kin)=6251.024 temperature=3097.645 | | Etotal =26736.269 grad(E)=136.923 E(BOND)=3235.665 E(ANGL)=8178.225 | | E(DIHE)=0.000 E(IMPR)=2959.988 E(VDW )=211.342 E(CDIH)=1602.327 | | E(NOE )=10191.438 E(PLAN)=357.283 | ------------------------------------------------------------------------------- NBONDS: found 19270 intra-atom interactions NBONDS: found 19260 intra-atom interactions NBONDS: found 19246 intra-atom interactions NBONDS: found 19190 intra-atom interactions NBONDS: found 19202 intra-atom interactions NBONDS: found 19227 intra-atom interactions NBONDS: found 19250 intra-atom interactions NBONDS: found 19268 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=32781.457 E(kin)=5911.814 temperature=2929.552 | | Etotal =26869.643 grad(E)=135.178 E(BOND)=3268.575 E(ANGL)=8090.325 | | E(DIHE)=0.000 E(IMPR)=3218.505 E(VDW )=206.964 E(CDIH)=1795.551 | | E(NOE )=9928.236 E(PLAN)=361.488 | ------------------------------------------------------------------------------- NBONDS: found 19229 intra-atom interactions NBONDS: found 19245 intra-atom interactions NBONDS: found 19265 intra-atom interactions NBONDS: found 19281 intra-atom interactions NBONDS: found 19293 intra-atom interactions NBONDS: found 19298 intra-atom interactions NBONDS: found 19292 intra-atom interactions NBONDS: found 19267 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=32680.250 E(kin)=6117.027 temperature=3031.244 | | Etotal =26563.223 grad(E)=131.643 E(BOND)=3089.438 E(ANGL)=8126.190 | | E(DIHE)=0.000 E(IMPR)=3155.342 E(VDW )=212.216 E(CDIH)=1735.355 | | E(NOE )=9789.480 E(PLAN)=455.201 | ------------------------------------------------------------------------------- NBONDS: found 19293 intra-atom interactions NBONDS: found 19290 intra-atom interactions NBONDS: found 19346 intra-atom interactions NBONDS: found 19315 intra-atom interactions NBONDS: found 19291 intra-atom interactions NBONDS: found 19294 intra-atom interactions NBONDS: found 19369 intra-atom interactions NBONDS: found 19433 intra-atom interactions NBONDS: found 19393 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=32786.890 E(kin)=5894.666 temperature=2921.055 | | Etotal =26892.224 grad(E)=131.734 E(BOND)=3172.940 E(ANGL)=8313.371 | | E(DIHE)=0.000 E(IMPR)=3087.582 E(VDW )=212.308 E(CDIH)=1851.427 | | E(NOE )=9922.024 E(PLAN)=332.572 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 19393 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=54647.730 E(kin)=5894.666 temperature=2921.055 | | Etotal =48753.064 grad(E)=328.133 E(BOND)=7932.350 E(ANGL)=20783.428 | | E(DIHE)=0.000 E(IMPR)=7718.956 E(VDW )=212.308 E(CDIH)=1851.427 | | E(NOE )=9922.024 E(PLAN)=332.572 | ------------------------------------------------------------------------------- NBONDS: found 19421 intra-atom interactions NBONDS: found 19396 intra-atom interactions NBONDS: found 19481 intra-atom interactions NBONDS: found 19587 intra-atom interactions NBONDS: found 19566 intra-atom interactions NBONDS: found 19563 intra-atom interactions NBONDS: found 19517 intra-atom interactions NBONDS: found 19600 intra-atom interactions NBONDS: found 19629 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=45271.393 E(kin)=7355.196 temperature=3644.808 | | Etotal =37916.198 grad(E)=213.732 E(BOND)=3537.730 E(ANGL)=13522.219 | | E(DIHE)=0.000 E(IMPR)=2288.936 E(VDW )=225.831 E(CDIH)=1944.691 | | E(NOE )=15860.976 E(PLAN)=535.816 | ------------------------------------------------------------------------------- NBONDS: found 19625 intra-atom interactions NBONDS: found 19677 intra-atom interactions NBONDS: found 19768 intra-atom interactions NBONDS: found 19827 intra-atom interactions NBONDS: found 19911 intra-atom interactions NBONDS: found 19943 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 20040 intra-atom interactions NBONDS: found 20004 intra-atom interactions NBONDS: found 19985 intra-atom interactions NBONDS: found 19944 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=41848.897 E(kin)=6734.112 temperature=3337.035 | | Etotal =35114.784 grad(E)=194.949 E(BOND)=3055.601 E(ANGL)=12187.926 | | E(DIHE)=0.000 E(IMPR)=2065.344 E(VDW )=232.490 E(CDIH)=2064.525 | | E(NOE )=15021.092 E(PLAN)=487.807 | ------------------------------------------------------------------------------- NBONDS: found 19806 intra-atom interactions NBONDS: found 19783 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19668 intra-atom interactions NBONDS: found 19730 intra-atom interactions NBONDS: found 19780 intra-atom interactions NBONDS: found 19797 intra-atom interactions NBONDS: found 19877 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=43064.593 E(kin)=6866.522 temperature=3402.650 | | Etotal =36198.071 grad(E)=233.496 E(BOND)=3365.312 E(ANGL)=11957.913 | | E(DIHE)=0.000 E(IMPR)=1848.239 E(VDW )=230.962 E(CDIH)=2253.593 | | E(NOE )=16043.039 E(PLAN)=499.013 | ------------------------------------------------------------------------------- NBONDS: found 19902 intra-atom interactions NBONDS: found 19937 intra-atom interactions NBONDS: found 20001 intra-atom interactions NBONDS: found 20104 intra-atom interactions NBONDS: found 20179 intra-atom interactions NBONDS: found 20231 intra-atom interactions NBONDS: found 20313 intra-atom interactions NBONDS: found 20309 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=42361.156 E(kin)=5978.058 temperature=2962.379 | | Etotal =36383.098 grad(E)=281.087 E(BOND)=3529.632 E(ANGL)=12345.929 | | E(DIHE)=0.000 E(IMPR)=1485.756 E(VDW )=234.111 E(CDIH)=2218.829 | | E(NOE )=16092.773 E(PLAN)=476.067 | ------------------------------------------------------------------------------- NBONDS: found 20247 intra-atom interactions NBONDS: found 20255 intra-atom interactions NBONDS: found 20281 intra-atom interactions NBONDS: found 20241 intra-atom interactions NBONDS: found 20197 intra-atom interactions NBONDS: found 20309 intra-atom interactions NBONDS: found 20428 intra-atom interactions NBONDS: found 20452 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=41351.164 E(kin)=6448.065 temperature=3195.287 | | Etotal =34903.099 grad(E)=248.807 E(BOND)=3108.852 E(ANGL)=10455.522 | | E(DIHE)=0.000 E(IMPR)=2502.390 E(VDW )=242.258 E(CDIH)=2141.888 | | E(NOE )=15975.918 E(PLAN)=476.271 | ------------------------------------------------------------------------------- NBONDS: found 20507 intra-atom interactions NBONDS: found 20513 intra-atom interactions NBONDS: found 20527 intra-atom interactions NBONDS: found 20537 intra-atom interactions NBONDS: found 20503 intra-atom interactions NBONDS: found 20510 intra-atom interactions NBONDS: found 20533 intra-atom interactions NBONDS: found 20576 intra-atom interactions NBONDS: found 20597 intra-atom interactions NBONDS: found 20616 intra-atom interactions NBONDS: found 20619 intra-atom interactions NBONDS: found 20618 intra-atom interactions NBONDS: found 20620 intra-atom interactions NBONDS: found 20603 intra-atom interactions NBONDS: found 20631 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=40848.427 E(kin)=6944.843 temperature=3441.461 | | Etotal =33903.584 grad(E)=247.337 E(BOND)=3638.104 E(ANGL)=11083.911 | | E(DIHE)=0.000 E(IMPR)=1672.702 E(VDW )=247.996 E(CDIH)=2087.800 | | E(NOE )=14723.635 E(PLAN)=449.436 | ------------------------------------------------------------------------------- NBONDS: found 20670 intra-atom interactions NBONDS: found 20697 intra-atom interactions NBONDS: found 20668 intra-atom interactions NBONDS: found 20733 intra-atom interactions NBONDS: found 20856 intra-atom interactions NBONDS: found 20851 intra-atom interactions NBONDS: found 20793 intra-atom interactions NBONDS: found 20812 intra-atom interactions NBONDS: found 20839 intra-atom interactions NBONDS: found 20841 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=39618.325 E(kin)=6195.562 temperature=3070.161 | | Etotal =33422.763 grad(E)=237.763 E(BOND)=3175.892 E(ANGL)=10730.760 | | E(DIHE)=0.000 E(IMPR)=1743.861 E(VDW )=247.155 E(CDIH)=2124.199 | | E(NOE )=15033.760 E(PLAN)=367.137 | ------------------------------------------------------------------------------- NBONDS: found 20900 intra-atom interactions NBONDS: found 20921 intra-atom interactions NBONDS: found 20903 intra-atom interactions NBONDS: found 20877 intra-atom interactions NBONDS: found 20899 intra-atom interactions NBONDS: found 20897 intra-atom interactions NBONDS: found 20876 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 20:09:37 created by user: COOR>ATOM 1 P GUA 1 13.500 6.309 5.965 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.258 4.042 8.878 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 = 2.8179 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8234 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1035 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7844 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9326 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1115 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7765 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0472 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5984 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6594 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4603 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4416 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2795 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4055 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3549 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9996 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7858 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9263 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5824 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0437 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2634 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 15606 intra-atom interactions NBONDS: found 15683 intra-atom interactions NBONDS: found 15769 intra-atom interactions NBONDS: found 15833 intra-atom interactions NBONDS: found 15957 intra-atom interactions NBONDS: found 16040 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =119874.555 grad(E)=331.645 E(BOND)=14877.193 E(VDW )=13405.645 | | E(CDIH)=4577.517 E(NOE )=86502.643 E(PLAN)=511.556 | ------------------------------------------------------------------------------- NBONDS: found 16059 intra-atom interactions NBONDS: found 16087 intra-atom interactions NBONDS: found 16050 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =62435.110 grad(E)=196.981 E(BOND)=5953.082 E(VDW )=9266.636 | | E(CDIH)=3350.471 E(NOE )=43574.960 E(PLAN)=289.961 | ------------------------------------------------------------------------------- NBONDS: found 16052 intra-atom interactions NBONDS: found 15971 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =41930.425 grad(E)=131.943 E(BOND)=2660.544 E(VDW )=6782.544 | | E(CDIH)=2924.066 E(NOE )=29347.651 E(PLAN)=215.620 | ------------------------------------------------------------------------------- NBONDS: found 15904 intra-atom interactions NBONDS: found 15811 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =31574.810 grad(E)=89.479 E(BOND)=1377.414 E(VDW )=4940.519 | | E(CDIH)=2622.307 E(NOE )=22361.461 E(PLAN)=273.109 | ------------------------------------------------------------------------------- NBONDS: found 15719 intra-atom interactions NBONDS: found 15677 intra-atom interactions NBONDS: found 15617 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =24543.633 grad(E)=74.149 E(BOND)=1030.320 E(VDW )=3709.589 | | E(CDIH)=2047.950 E(NOE )=17473.354 E(PLAN)=282.419 | ------------------------------------------------------------------------------- NBONDS: found 15535 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =20350.401 grad(E)=75.260 E(BOND)=686.934 E(VDW )=2719.293 | | E(CDIH)=2086.607 E(NOE )=14547.736 E(PLAN)=309.831 | ------------------------------------------------------------------------------- NBONDS: found 15373 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =17398.714 grad(E)=49.002 E(BOND)=569.148 E(VDW )=2358.258 | | E(CDIH)=1665.991 E(NOE )=12529.166 E(PLAN)=276.151 | ------------------------------------------------------------------------------- NBONDS: found 15287 intra-atom interactions NBONDS: found 15196 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =15644.943 grad(E)=48.410 E(BOND)=541.412 E(VDW )=2181.044 | | E(CDIH)=1497.718 E(NOE )=11201.673 E(PLAN)=223.095 | ------------------------------------------------------------------------------- NBONDS: found 15101 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =14908.023 grad(E)=43.919 E(BOND)=531.557 E(VDW )=2054.696 | | E(CDIH)=1429.553 E(NOE )=10683.982 E(PLAN)=208.236 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =14890.985 grad(E)=42.899 E(BOND)=524.874 E(VDW )=2053.137 | | E(CDIH)=1428.847 E(NOE )=10676.133 E(PLAN)=207.994 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =14890.946 grad(E)=42.896 E(BOND)=524.859 E(VDW )=2053.134 | | E(CDIH)=1428.845 E(NOE )=10676.115 E(PLAN)=207.993 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =14890.946 grad(E)=42.896 E(BOND)=524.858 E(VDW )=2053.134 | | E(CDIH)=1428.845 E(NOE )=10676.115 E(PLAN)=207.993 | ------------------------------------------------------------------------------- %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 15100 intra-atom interactions NBONDS: found 15050 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =105764.946 grad(E)=413.117 E(BOND)=13740.256 E(ANGL)=68702.386 | | E(VDW )=4638.423 E(CDIH)=3133.498 E(NOE )=15100.389 E(PLAN)=449.994 | ------------------------------------------------------------------------------- NBONDS: found 14998 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =73557.281 grad(E)=167.453 E(BOND)=5241.846 E(ANGL)=40472.843 | | E(VDW )=5298.065 E(CDIH)=3410.661 E(NOE )=18652.647 E(PLAN)=481.218 | ------------------------------------------------------------------------------- NBONDS: found 14911 intra-atom interactions NBONDS: found 14885 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =61559.079 grad(E)=122.827 E(BOND)=3653.469 E(ANGL)=28594.561 | | E(VDW )=5644.972 E(CDIH)=3640.326 E(NOE )=19547.493 E(PLAN)=478.260 | ------------------------------------------------------------------------------- NBONDS: found 14831 intra-atom interactions NBONDS: found 14753 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =54538.517 grad(E)=99.128 E(BOND)=3115.773 E(ANGL)=23087.265 | | E(VDW )=5234.871 E(CDIH)=3644.161 E(NOE )=18983.362 E(PLAN)=473.086 | ------------------------------------------------------------------------------- NBONDS: found 14660 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =48417.656 grad(E)=107.401 E(BOND)=2594.640 E(ANGL)=19034.531 | | E(VDW )=4678.664 E(CDIH)=3562.426 E(NOE )=18057.835 E(PLAN)=489.560 | ------------------------------------------------------------------------------- NBONDS: found 14548 intra-atom interactions NBONDS: found 14363 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =44262.670 grad(E)=73.194 E(BOND)=2397.056 E(ANGL)=16941.504 | | E(VDW )=3942.498 E(CDIH)=3409.490 E(NOE )=17038.764 E(PLAN)=533.359 | ------------------------------------------------------------------------------- NBONDS: found 14195 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =40603.817 grad(E)=82.612 E(BOND)=2119.629 E(ANGL)=15062.461 | | E(VDW )=3440.079 E(CDIH)=3268.675 E(NOE )=16156.271 E(PLAN)=556.701 | ------------------------------------------------------------------------------- NBONDS: found 14056 intra-atom interactions NBONDS: found 13934 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =38146.764 grad(E)=59.001 E(BOND)=1849.088 E(ANGL)=14193.044 | | E(VDW )=3172.364 E(CDIH)=3207.977 E(NOE )=15150.759 E(PLAN)=573.533 | ------------------------------------------------------------------------------- NBONDS: found 13809 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35149.322 grad(E)=70.279 E(BOND)=1830.882 E(ANGL)=13052.238 | | E(VDW )=2887.376 E(CDIH)=3152.064 E(NOE )=13660.357 E(PLAN)=566.405 | ------------------------------------------------------------------------------- NBONDS: found 13699 intra-atom interactions NBONDS: found 13543 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33160.012 grad(E)=68.059 E(BOND)=1755.571 E(ANGL)=11814.378 | | E(VDW )=2679.048 E(CDIH)=3256.781 E(NOE )=13119.922 E(PLAN)=534.312 | ------------------------------------------------------------------------------- NBONDS: found 13394 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =31206.992 grad(E)=55.804 E(BOND)=1547.703 E(ANGL)=10746.539 | | E(VDW )=2341.140 E(CDIH)=3379.493 E(NOE )=12720.184 E(PLAN)=471.933 | ------------------------------------------------------------------------------- NBONDS: found 13303 intra-atom interactions NBONDS: found 13178 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =29698.981 grad(E)=50.009 E(BOND)=1468.254 E(ANGL)=10034.659 | | E(VDW )=1897.143 E(CDIH)=3333.519 E(NOE )=12536.470 E(PLAN)=428.937 | ------------------------------------------------------------------------------- NBONDS: found 13065 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =28457.900 grad(E)=43.379 E(BOND)=1305.058 E(ANGL)=9493.694 | | E(VDW )=1657.025 E(CDIH)=3215.943 E(NOE )=12371.685 E(PLAN)=414.495 | ------------------------------------------------------------------------------- NBONDS: found 12964 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =27620.981 grad(E)=37.407 E(BOND)=1224.409 E(ANGL)=9306.523 | | E(VDW )=1554.084 E(CDIH)=3154.562 E(NOE )=11994.284 E(PLAN)=387.118 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =26845.889 grad(E)=32.851 E(BOND)=1164.338 E(ANGL)=9032.207 | | E(VDW )=1516.921 E(CDIH)=3093.029 E(NOE )=11671.842 E(PLAN)=367.552 | ------------------------------------------------------------------------------- NBONDS: found 12823 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =26225.287 grad(E)=30.952 E(BOND)=1107.961 E(ANGL)=8752.214 | | E(VDW )=1493.487 E(CDIH)=3023.247 E(NOE )=11484.358 E(PLAN)=364.022 | ------------------------------------------------------------------------------- NBONDS: found 12707 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =25447.932 grad(E)=40.901 E(BOND)=1106.338 E(ANGL)=8341.877 | | E(VDW )=1413.508 E(CDIH)=2948.376 E(NOE )=11306.070 E(PLAN)=331.763 | ------------------------------------------------------------------------------- NBONDS: found 12531 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =24540.424 grad(E)=36.459 E(BOND)=1076.580 E(ANGL)=7603.524 | | E(VDW )=1334.576 E(CDIH)=3013.824 E(NOE )=11222.370 E(PLAN)=289.549 | ------------------------------------------------------------------------------- NBONDS: found 12410 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =23942.194 grad(E)=34.003 E(BOND)=1049.785 E(ANGL)=7461.051 | | E(VDW )=1296.357 E(CDIH)=2961.705 E(NOE )=10934.813 E(PLAN)=238.483 | ------------------------------------------------------------------------------- NBONDS: found 12273 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =23481.487 grad(E)=32.226 E(BOND)=1016.958 E(ANGL)=7392.326 | | E(VDW )=1283.485 E(CDIH)=2875.794 E(NOE )=10706.741 E(PLAN)=206.182 | ------------------------------------------------------------------------------- NBONDS: found 12183 intra-atom interactions NBONDS: found 12097 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =22952.624 grad(E)=29.006 E(BOND)=964.701 E(ANGL)=7114.839 | | E(VDW )=1334.318 E(CDIH)=2859.349 E(NOE )=10490.809 E(PLAN)=188.609 | ------------------------------------------------------------------------------- NBONDS: found 12043 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =22439.374 grad(E)=29.371 E(BOND)=940.410 E(ANGL)=7001.322 | | E(VDW )=1279.790 E(CDIH)=2792.647 E(NOE )=10252.908 E(PLAN)=172.297 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =22044.661 grad(E)=27.480 E(BOND)=902.529 E(ANGL)=6942.015 | | E(VDW )=1218.537 E(CDIH)=2727.700 E(NOE )=10095.655 E(PLAN)=158.224 | ------------------------------------------------------------------------------- NBONDS: found 11873 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =21743.751 grad(E)=21.067 E(BOND)=862.194 E(ANGL)=6870.479 | | E(VDW )=1163.475 E(CDIH)=2726.695 E(NOE )=9977.520 E(PLAN)=143.388 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =21480.736 grad(E)=18.677 E(BOND)=795.335 E(ANGL)=6888.240 | | E(VDW )=1101.894 E(CDIH)=2700.755 E(NOE )=9862.513 E(PLAN)=132.000 | ------------------------------------------------------------------------------- NBONDS: found 11738 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =21288.539 grad(E)=18.426 E(BOND)=796.854 E(ANGL)=6822.506 | | E(VDW )=1074.882 E(CDIH)=2701.363 E(NOE )=9767.446 E(PLAN)=125.488 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =21074.552 grad(E)=21.020 E(BOND)=768.481 E(ANGL)=6769.242 | | E(VDW )=1047.264 E(CDIH)=2715.927 E(NOE )=9656.900 E(PLAN)=116.739 | ------------------------------------------------------------------------------- NBONDS: found 11647 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =20913.765 grad(E)=15.462 E(BOND)=789.944 E(ANGL)=6714.831 | | E(VDW )=1028.098 E(CDIH)=2711.440 E(NOE )=9560.288 E(PLAN)=109.163 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =20727.746 grad(E)=17.818 E(BOND)=776.703 E(ANGL)=6678.232 | | E(VDW )=1021.537 E(CDIH)=2712.242 E(NOE )=9441.312 E(PLAN)=97.720 | ------------------------------------------------------------------------------- NBONDS: found 11608 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =20520.786 grad(E)=17.553 E(BOND)=778.791 E(ANGL)=6598.534 | | E(VDW )=1006.559 E(CDIH)=2712.531 E(NOE )=9337.547 E(PLAN)=86.825 | ------------------------------------------------------------------------------- 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= 0.104490920E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.38321 0.11402 -0.12574 ang. mom. [amu A/ps] : 13415.36550 164491.96014 54611.12965 kin. ener. [Kcal/mol] : 14.21160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11607 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=25873.208 E(kin)=6004.429 temperature=2975.447 | | Etotal =19868.779 grad(E)=65.987 E(BOND)=77.879 E(ANGL)=659.853 | | E(DIHE)=0.000 E(IMPR)=5987.585 E(VDW )=1006.559 E(CDIH)=2712.531 | | E(NOE )=9337.547 E(PLAN)=86.825 | ------------------------------------------------------------------------------- NBONDS: found 11590 intra-atom interactions NBONDS: found 11605 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11467 intra-atom interactions NBONDS: found 11429 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11370 intra-atom interactions NBONDS: found 11340 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=25157.372 E(kin)=7043.136 temperature=3490.170 | | Etotal =18114.236 grad(E)=66.185 E(BOND)=2739.345 E(ANGL)=4688.532 | | E(DIHE)=0.000 E(IMPR)=3496.170 E(VDW )=597.439 E(CDIH)=1709.620 | | E(NOE )=4774.217 E(PLAN)=108.913 | ------------------------------------------------------------------------------- NBONDS: found 11348 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11294 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11274 intra-atom interactions NBONDS: found 11232 intra-atom interactions NBONDS: found 11209 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11174 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11079 intra-atom interactions NBONDS: found 11000 intra-atom interactions NBONDS: found 10942 intra-atom interactions NBONDS: found 10877 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=21910.690 E(kin)=6943.806 temperature=3440.947 | | Etotal =14966.884 grad(E)=65.591 E(BOND)=2240.453 E(ANGL)=3912.093 | | E(DIHE)=0.000 E(IMPR)=2800.611 E(VDW )=283.649 E(CDIH)=1529.134 | | E(NOE )=4083.102 E(PLAN)=117.842 | ------------------------------------------------------------------------------- NBONDS: found 10824 intra-atom interactions NBONDS: found 10787 intra-atom interactions NBONDS: found 10748 intra-atom interactions NBONDS: found 10677 intra-atom interactions NBONDS: found 10570 intra-atom interactions NBONDS: found 10521 intra-atom interactions NBONDS: found 10419 intra-atom interactions NBONDS: found 10357 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10332 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10275 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=19317.479 E(kin)=6545.857 temperature=3243.747 | | Etotal =12771.622 grad(E)=62.285 E(BOND)=2289.935 E(ANGL)=3401.949 | | E(DIHE)=0.000 E(IMPR)=2438.552 E(VDW )=270.961 E(CDIH)=858.027 | | E(NOE )=3430.087 E(PLAN)=82.111 | ------------------------------------------------------------------------------- NBONDS: found 10310 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10248 intra-atom interactions NBONDS: found 10207 intra-atom interactions NBONDS: found 10217 intra-atom interactions NBONDS: found 10236 intra-atom interactions NBONDS: found 10253 intra-atom interactions NBONDS: found 10230 intra-atom interactions NBONDS: found 10238 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=18079.040 E(kin)=6362.621 temperature=3152.946 | | Etotal =11716.419 grad(E)=62.365 E(BOND)=2170.901 E(ANGL)=3016.863 | | E(DIHE)=0.000 E(IMPR)=2346.350 E(VDW )=194.608 E(CDIH)=562.794 | | E(NOE )=3343.592 E(PLAN)=81.311 | ------------------------------------------------------------------------------- NBONDS: found 10265 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10213 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10254 intra-atom interactions NBONDS: found 10266 intra-atom interactions NBONDS: found 10268 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=17460.306 E(kin)=6218.839 temperature=3081.696 | | Etotal =11241.466 grad(E)=62.218 E(BOND)=2178.672 E(ANGL)=3427.804 | | E(DIHE)=0.000 E(IMPR)=2071.371 E(VDW )=211.540 E(CDIH)=409.469 | | E(NOE )=2863.365 E(PLAN)=79.245 | ------------------------------------------------------------------------------- NBONDS: found 10234 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10286 intra-atom interactions NBONDS: found 10328 intra-atom interactions NBONDS: found 10340 intra-atom interactions NBONDS: found 10376 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10439 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10440 intra-atom interactions NBONDS: found 10464 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17204.915 E(kin)=6022.507 temperature=2984.405 | | Etotal =11182.408 grad(E)=61.405 E(BOND)=2035.251 E(ANGL)=3559.257 | | E(DIHE)=0.000 E(IMPR)=2133.886 E(VDW )=149.469 E(CDIH)=405.554 | | E(NOE )=2853.542 E(PLAN)=45.448 | ------------------------------------------------------------------------------- NBONDS: found 10425 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10339 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10347 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10329 intra-atom interactions NBONDS: found 10338 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16897.390 E(kin)=6143.234 temperature=3044.230 | | Etotal =10754.156 grad(E)=63.096 E(BOND)=2174.563 E(ANGL)=3252.313 | | E(DIHE)=0.000 E(IMPR)=1961.373 E(VDW )=175.999 E(CDIH)=371.666 | | E(NOE )=2782.057 E(PLAN)=36.185 | ------------------------------------------------------------------------------- NBONDS: found 10404 intra-atom interactions NBONDS: found 10443 intra-atom interactions NBONDS: found 10405 intra-atom interactions NBONDS: found 10414 intra-atom interactions NBONDS: found 10390 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10390 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=23793.945 E(kin)=6237.208 temperature=3090.799 | | Etotal =17556.737 grad(E)=113.653 E(BOND)=4008.849 E(ANGL)=6624.138 | | E(DIHE)=0.000 E(IMPR)=3653.497 E(VDW )=131.224 E(CDIH)=348.299 | | E(NOE )=2741.128 E(PLAN)=49.602 | ------------------------------------------------------------------------------- NBONDS: found 10385 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10310 intra-atom interactions NBONDS: found 10347 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10248 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10240 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20024.353 E(kin)=6383.083 temperature=3163.086 | | Etotal =13641.269 grad(E)=88.055 E(BOND)=2440.863 E(ANGL)=4145.632 | | E(DIHE)=0.000 E(IMPR)=2890.329 E(VDW )=139.412 E(CDIH)=490.145 | | E(NOE )=3478.052 E(PLAN)=56.836 | ------------------------------------------------------------------------------- NBONDS: found 10270 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10306 intra-atom interactions NBONDS: found 10283 intra-atom interactions NBONDS: found 10271 intra-atom interactions NBONDS: found 10237 intra-atom interactions NBONDS: found 10270 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10276 intra-atom interactions NBONDS: found 10335 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18958.285 E(kin)=6230.201 temperature=3087.326 | | Etotal =12728.084 grad(E)=84.972 E(BOND)=2413.677 E(ANGL)=3548.299 | | E(DIHE)=0.000 E(IMPR)=2860.719 E(VDW )=183.659 E(CDIH)=445.753 | | E(NOE )=3219.502 E(PLAN)=56.476 | ------------------------------------------------------------------------------- NBONDS: found 10383 intra-atom interactions NBONDS: found 10407 intra-atom interactions NBONDS: found 10421 intra-atom interactions NBONDS: found 10405 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10548 intra-atom interactions NBONDS: found 10535 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18774.614 E(kin)=6196.118 temperature=3070.436 | | Etotal =12578.496 grad(E)=85.833 E(BOND)=2259.214 E(ANGL)=3308.372 | | E(DIHE)=0.000 E(IMPR)=2937.199 E(VDW )=222.455 E(CDIH)=476.205 | | E(NOE )=3267.881 E(PLAN)=107.170 | ------------------------------------------------------------------------------- NBONDS: found 10522 intra-atom interactions NBONDS: found 10477 intra-atom interactions NBONDS: found 10525 intra-atom interactions NBONDS: found 10518 intra-atom interactions NBONDS: found 10520 intra-atom interactions NBONDS: found 10515 intra-atom interactions NBONDS: found 10584 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10521 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=18593.514 E(kin)=5938.805 temperature=2942.927 | | Etotal =12654.709 grad(E)=87.150 E(BOND)=2339.958 E(ANGL)=3481.739 | | E(DIHE)=0.000 E(IMPR)=2971.958 E(VDW )=243.960 E(CDIH)=437.686 | | E(NOE )=3113.092 E(PLAN)=66.316 | ------------------------------------------------------------------------------- NBONDS: found 10549 intra-atom interactions NBONDS: found 10596 intra-atom interactions NBONDS: found 10523 intra-atom interactions NBONDS: found 10493 intra-atom interactions NBONDS: found 10457 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10457 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=18801.863 E(kin)=6050.116 temperature=2998.086 | | Etotal =12751.747 grad(E)=85.442 E(BOND)=2190.995 E(ANGL)=3519.247 | | E(DIHE)=0.000 E(IMPR)=3038.589 E(VDW )=231.905 E(CDIH)=445.279 | | E(NOE )=3207.016 E(PLAN)=118.716 | ------------------------------------------------------------------------------- NBONDS: found 10403 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10342 intra-atom interactions NBONDS: found 10370 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10385 intra-atom interactions NBONDS: found 10389 intra-atom interactions NBONDS: found 10406 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=19017.500 E(kin)=6112.930 temperature=3029.214 | | Etotal =12904.570 grad(E)=89.708 E(BOND)=2333.519 E(ANGL)=3560.265 | | E(DIHE)=0.000 E(IMPR)=2901.203 E(VDW )=217.998 E(CDIH)=566.395 | | E(NOE )=3264.340 E(PLAN)=60.851 | ------------------------------------------------------------------------------- NBONDS: found 10377 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10384 intra-atom interactions NBONDS: found 10345 intra-atom interactions NBONDS: found 10265 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10275 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=19018.277 E(kin)=6111.595 temperature=3028.552 | | Etotal =12906.682 grad(E)=88.883 E(BOND)=2214.120 E(ANGL)=3746.460 | | E(DIHE)=0.000 E(IMPR)=2972.342 E(VDW )=248.328 E(CDIH)=506.247 | | E(NOE )=3143.807 E(PLAN)=75.376 | ------------------------------------------------------------------------------- NBONDS: found 10273 intra-atom interactions NBONDS: found 10342 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10340 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10333 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21853.962 E(kin)=5987.349 temperature=2966.983 | | Etotal =15866.612 grad(E)=104.663 E(BOND)=2272.285 E(ANGL)=3999.965 | | E(DIHE)=0.000 E(IMPR)=5539.710 E(VDW )=286.519 E(CDIH)=516.360 | | E(NOE )=3174.315 E(PLAN)=77.457 | ------------------------------------------------------------------------------- NBONDS: found 10321 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10347 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10427 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10396 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19551.480 E(kin)=6777.923 temperature=3358.745 | | Etotal =12773.558 grad(E)=95.280 E(BOND)=2256.294 E(ANGL)=3913.551 | | E(DIHE)=0.000 E(IMPR)=2403.976 E(VDW )=335.807 E(CDIH)=565.673 | | E(NOE )=3164.607 E(PLAN)=133.650 | ------------------------------------------------------------------------------- NBONDS: found 10381 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10368 intra-atom interactions NBONDS: found 10328 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10325 intra-atom interactions NBONDS: found 10312 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10308 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10290 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10224 intra-atom interactions NBONDS: found 10251 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15929.260 E(kin)=6628.549 temperature=3284.724 | | Etotal =9300.711 grad(E)=94.476 E(BOND)=1902.547 E(ANGL)=3139.176 | | E(DIHE)=0.000 E(IMPR)=1477.939 E(VDW )=330.944 E(CDIH)=414.311 | | E(NOE )=1863.286 E(PLAN)=172.508 | ------------------------------------------------------------------------------- NBONDS: found 10279 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10329 intra-atom interactions NBONDS: found 10341 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10401 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10491 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10501 intra-atom interactions NBONDS: found 10477 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10436 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14565.856 E(kin)=6318.228 temperature=3130.947 | | Etotal =8247.627 grad(E)=87.637 E(BOND)=1888.685 E(ANGL)=2773.895 | | E(DIHE)=0.000 E(IMPR)=1386.508 E(VDW )=320.476 E(CDIH)=287.925 | | E(NOE )=1543.753 E(PLAN)=46.385 | ------------------------------------------------------------------------------- NBONDS: found 10475 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10458 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10415 intra-atom interactions NBONDS: found 10428 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10422 intra-atom interactions NBONDS: found 10410 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10460 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13615.958 E(kin)=6132.848 temperature=3039.084 | | Etotal =7483.110 grad(E)=83.927 E(BOND)=1776.195 E(ANGL)=2557.775 | | E(DIHE)=0.000 E(IMPR)=913.660 E(VDW )=306.277 E(CDIH)=278.003 | | E(NOE )=1549.656 E(PLAN)=101.545 | ------------------------------------------------------------------------------- NBONDS: found 10436 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10454 intra-atom interactions NBONDS: found 10450 intra-atom interactions NBONDS: found 10452 intra-atom interactions NBONDS: found 10516 intra-atom interactions NBONDS: found 10595 intra-atom interactions NBONDS: found 10703 intra-atom interactions NBONDS: found 10772 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13572.584 E(kin)=6305.765 temperature=3124.771 | | Etotal =7266.819 grad(E)=91.270 E(BOND)=1701.249 E(ANGL)=2535.935 | | E(DIHE)=0.000 E(IMPR)=926.063 E(VDW )=350.362 E(CDIH)=191.786 | | E(NOE )=1408.011 E(PLAN)=153.413 | ------------------------------------------------------------------------------- NBONDS: found 10787 intra-atom interactions NBONDS: found 10849 intra-atom interactions NBONDS: found 10792 intra-atom interactions NBONDS: found 10776 intra-atom interactions NBONDS: found 10718 intra-atom interactions NBONDS: found 10680 intra-atom interactions NBONDS: found 10704 intra-atom interactions NBONDS: found 10696 intra-atom interactions NBONDS: found 10678 intra-atom interactions NBONDS: found 10697 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10651 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15795.436 E(kin)=7583.396 temperature=3757.891 | | Etotal =8212.040 grad(E)=97.884 E(BOND)=2045.323 E(ANGL)=2573.926 | | E(DIHE)=0.000 E(IMPR)=1285.084 E(VDW )=333.828 E(CDIH)=173.980 | | E(NOE )=1632.779 E(PLAN)=167.120 | ------------------------------------------------------------------------------- NBONDS: found 10636 intra-atom interactions NBONDS: found 10638 intra-atom interactions NBONDS: found 10599 intra-atom interactions NBONDS: found 10597 intra-atom interactions NBONDS: found 10557 intra-atom interactions NBONDS: found 10545 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10555 intra-atom interactions NBONDS: found 10596 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10619 intra-atom interactions NBONDS: found 10632 intra-atom interactions NBONDS: found 10638 intra-atom interactions NBONDS: found 10629 intra-atom interactions NBONDS: found 10620 intra-atom interactions NBONDS: found 10655 intra-atom interactions NBONDS: found 10708 intra-atom interactions NBONDS: found 10694 intra-atom interactions NBONDS: found 10691 intra-atom interactions NBONDS: found 10709 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14525.371 E(kin)=6593.978 temperature=3267.593 | | Etotal =7931.392 grad(E)=104.616 E(BOND)=1950.712 E(ANGL)=2379.761 | | E(DIHE)=0.000 E(IMPR)=1065.354 E(VDW )=349.949 E(CDIH)=189.005 | | E(NOE )=1813.056 E(PLAN)=183.557 | ------------------------------------------------------------------------------- NBONDS: found 10723 intra-atom interactions NBONDS: found 10740 intra-atom interactions NBONDS: found 10763 intra-atom interactions NBONDS: found 10763 intra-atom interactions NBONDS: found 10765 intra-atom interactions NBONDS: found 10787 intra-atom interactions NBONDS: found 10774 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9463 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=18930.594 E(kin)=6044.712 temperature=2995.409 | | Etotal =12885.883 grad(E)=190.147 E(BOND)=3610.261 E(ANGL)=4458.741 | | E(DIHE)=0.000 E(IMPR)=2708.022 E(VDW )=53.498 E(CDIH)=203.984 | | E(NOE )=1767.047 E(PLAN)=84.330 | ------------------------------------------------------------------------------- NBONDS: found 9510 intra-atom interactions NBONDS: found 9521 intra-atom interactions NBONDS: found 9533 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9629 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9505 intra-atom interactions NBONDS: found 9494 intra-atom interactions NBONDS: found 9493 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14146.814 E(kin)=6257.991 temperature=3101.097 | | Etotal =7888.823 grad(E)=142.828 E(BOND)=2210.020 E(ANGL)=2857.715 | | E(DIHE)=0.000 E(IMPR)=1033.281 E(VDW )=55.297 E(CDIH)=251.263 | | E(NOE )=1338.921 E(PLAN)=142.328 | ------------------------------------------------------------------------------- NBONDS: found 9426 intra-atom interactions NBONDS: found 9383 intra-atom interactions NBONDS: found 9366 intra-atom interactions NBONDS: found 9303 intra-atom interactions NBONDS: found 9261 intra-atom interactions NBONDS: found 9246 intra-atom interactions NBONDS: found 9220 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9178 intra-atom interactions NBONDS: found 9183 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=13171.574 E(kin)=5812.735 temperature=2880.454 | | Etotal =7358.838 grad(E)=137.654 E(BOND)=1959.931 E(ANGL)=2779.487 | | E(DIHE)=0.000 E(IMPR)=739.148 E(VDW )=52.587 E(CDIH)=212.943 | | E(NOE )=1488.137 E(PLAN)=126.605 | ------------------------------------------------------------------------------- NBONDS: found 9181 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9103 intra-atom interactions NBONDS: found 9078 intra-atom interactions NBONDS: found 9091 intra-atom interactions NBONDS: found 9114 intra-atom interactions NBONDS: found 9113 intra-atom interactions NBONDS: found 9146 intra-atom interactions NBONDS: found 9177 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=13280.581 E(kin)=6141.169 temperature=3043.207 | | Etotal =7139.412 grad(E)=132.071 E(BOND)=1860.716 E(ANGL)=2401.349 | | E(DIHE)=0.000 E(IMPR)=734.090 E(VDW )=52.617 E(CDIH)=264.222 | | E(NOE )=1733.458 E(PLAN)=92.961 | ------------------------------------------------------------------------------- NBONDS: found 9215 intra-atom interactions NBONDS: found 9189 intra-atom interactions NBONDS: found 9218 intra-atom interactions NBONDS: found 9242 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9215 intra-atom interactions NBONDS: found 9195 intra-atom interactions NBONDS: found 9157 intra-atom interactions NBONDS: found 9156 intra-atom interactions NBONDS: found 9153 intra-atom interactions NBONDS: found 9147 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13239.196 E(kin)=6199.239 temperature=3071.983 | | Etotal =7039.957 grad(E)=131.774 E(BOND)=1846.871 E(ANGL)=2576.819 | | E(DIHE)=0.000 E(IMPR)=789.249 E(VDW )=48.945 E(CDIH)=168.843 | | E(NOE )=1463.206 E(PLAN)=146.023 | ------------------------------------------------------------------------------- NBONDS: found 9133 intra-atom interactions NBONDS: found 9133 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9145 intra-atom interactions NBONDS: found 9148 intra-atom interactions NBONDS: found 9208 intra-atom interactions NBONDS: found 9215 intra-atom interactions NBONDS: found 9213 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9284 intra-atom interactions NBONDS: found 9310 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13193.637 E(kin)=6059.233 temperature=3002.604 | | Etotal =7134.404 grad(E)=136.878 E(BOND)=1802.605 E(ANGL)=2639.443 | | E(DIHE)=0.000 E(IMPR)=1122.345 E(VDW )=50.690 E(CDIH)=230.987 | | E(NOE )=1171.315 E(PLAN)=117.019 | ------------------------------------------------------------------------------- NBONDS: found 9326 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9294 intra-atom interactions NBONDS: found 9326 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9323 intra-atom interactions NBONDS: found 9316 intra-atom interactions NBONDS: found 9297 intra-atom interactions NBONDS: found 9264 intra-atom interactions NBONDS: found 9241 intra-atom interactions NBONDS: found 9261 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13221.244 E(kin)=6266.431 temperature=3105.280 | | Etotal =6954.813 grad(E)=124.345 E(BOND)=1977.440 E(ANGL)=2354.548 | | E(DIHE)=0.000 E(IMPR)=832.191 E(VDW )=53.677 E(CDIH)=189.327 | | E(NOE )=1433.854 E(PLAN)=113.777 | ------------------------------------------------------------------------------- NBONDS: found 9249 intra-atom interactions NBONDS: found 9250 intra-atom interactions NBONDS: found 9317 intra-atom interactions NBONDS: found 9361 intra-atom interactions NBONDS: found 9358 intra-atom interactions NBONDS: found 9419 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9420 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9403 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13208.804 E(kin)=6186.687 temperature=3065.763 | | Etotal =7022.117 grad(E)=123.771 E(BOND)=1993.149 E(ANGL)=2346.154 | | E(DIHE)=0.000 E(IMPR)=738.039 E(VDW )=61.592 E(CDIH)=180.749 | | E(NOE )=1612.108 E(PLAN)=90.326 | ------------------------------------------------------------------------------- NBONDS: found 9414 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9502 intra-atom interactions NBONDS: found 9496 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9486 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9561 intra-atom interactions NBONDS: found 9520 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=13125.962 E(kin)=6133.338 temperature=3039.326 | | Etotal =6992.624 grad(E)=127.574 E(BOND)=1916.706 E(ANGL)=2514.806 | | E(DIHE)=0.000 E(IMPR)=885.733 E(VDW )=62.171 E(CDIH)=162.688 | | E(NOE )=1368.287 E(PLAN)=82.233 | ------------------------------------------------------------------------------- NBONDS: found 9550 intra-atom interactions NBONDS: found 9540 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9661 intra-atom interactions NBONDS: found 9687 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9682 intra-atom interactions NBONDS: found 9705 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=13256.120 E(kin)=6065.527 temperature=3005.723 | | Etotal =7190.593 grad(E)=128.755 E(BOND)=1832.525 E(ANGL)=2671.260 | | E(DIHE)=0.000 E(IMPR)=773.503 E(VDW )=64.267 E(CDIH)=169.852 | | E(NOE )=1558.063 E(PLAN)=121.123 | ------------------------------------------------------------------------------- NBONDS: found 9751 intra-atom interactions NBONDS: found 9734 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9666 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9691 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9695 intra-atom interactions NBONDS: found 9657 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=13222.604 E(kin)=6169.910 temperature=3057.450 | | Etotal =7052.694 grad(E)=127.690 E(BOND)=1676.677 E(ANGL)=2536.284 | | E(DIHE)=0.000 E(IMPR)=856.710 E(VDW )=61.096 E(CDIH)=167.228 | | E(NOE )=1651.327 E(PLAN)=103.371 | ------------------------------------------------------------------------------- NBONDS: found 9709 intra-atom interactions NBONDS: found 9716 intra-atom interactions NBONDS: found 9758 intra-atom interactions NBONDS: found 9815 intra-atom interactions NBONDS: found 9780 intra-atom interactions NBONDS: found 9817 intra-atom interactions NBONDS: found 9802 intra-atom interactions NBONDS: found 9775 intra-atom interactions NBONDS: found 9811 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=13107.281 E(kin)=6091.942 temperature=3018.813 | | Etotal =7015.339 grad(E)=126.948 E(BOND)=1750.794 E(ANGL)=2501.949 | | E(DIHE)=0.000 E(IMPR)=946.175 E(VDW )=61.476 E(CDIH)=154.723 | | E(NOE )=1499.217 E(PLAN)=101.005 | ------------------------------------------------------------------------------- NBONDS: found 9819 intra-atom interactions NBONDS: found 9847 intra-atom interactions NBONDS: found 9878 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9954 intra-atom interactions NBONDS: found 9939 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 10012 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=13088.562 E(kin)=5926.723 temperature=2936.940 | | Etotal =7161.839 grad(E)=133.176 E(BOND)=1861.234 E(ANGL)=2505.742 | | E(DIHE)=0.000 E(IMPR)=1129.502 E(VDW )=66.743 E(CDIH)=149.899 | | E(NOE )=1319.693 E(PLAN)=129.024 | ------------------------------------------------------------------------------- NBONDS: found 10063 intra-atom interactions NBONDS: found 10124 intra-atom interactions NBONDS: found 10202 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10238 intra-atom interactions NBONDS: found 10237 intra-atom interactions NBONDS: found 10268 intra-atom interactions NBONDS: found 10301 intra-atom interactions NBONDS: found 10362 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=13152.845 E(kin)=5984.169 temperature=2965.407 | | Etotal =7168.676 grad(E)=133.039 E(BOND)=1946.260 E(ANGL)=2567.754 | | E(DIHE)=0.000 E(IMPR)=881.027 E(VDW )=73.844 E(CDIH)=177.080 | | E(NOE )=1395.634 E(PLAN)=127.077 | ------------------------------------------------------------------------------- NBONDS: found 10406 intra-atom interactions NBONDS: found 10419 intra-atom interactions NBONDS: found 10447 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10515 intra-atom interactions NBONDS: found 10503 intra-atom interactions NBONDS: found 10556 intra-atom interactions NBONDS: found 10590 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=13094.332 E(kin)=6067.562 temperature=3006.732 | | Etotal =7026.770 grad(E)=129.067 E(BOND)=1898.887 E(ANGL)=2553.795 | | E(DIHE)=0.000 E(IMPR)=958.505 E(VDW )=80.213 E(CDIH)=147.150 | | E(NOE )=1269.390 E(PLAN)=118.829 | ------------------------------------------------------------------------------- NBONDS: found 10546 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10530 intra-atom interactions NBONDS: found 10583 intra-atom interactions NBONDS: found 10605 intra-atom interactions NBONDS: found 10589 intra-atom interactions NBONDS: found 10653 intra-atom interactions NBONDS: found 10669 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13126.152 E(kin)=5855.781 temperature=2901.785 | | Etotal =7270.371 grad(E)=138.081 E(BOND)=1905.698 E(ANGL)=2566.989 | | E(DIHE)=0.000 E(IMPR)=871.680 E(VDW )=83.298 E(CDIH)=222.020 | | E(NOE )=1475.439 E(PLAN)=145.248 | ------------------------------------------------------------------------------- NBONDS: found 10592 intra-atom interactions NBONDS: found 10623 intra-atom interactions NBONDS: found 10632 intra-atom interactions NBONDS: found 10672 intra-atom interactions NBONDS: found 10699 intra-atom interactions NBONDS: found 10687 intra-atom interactions NBONDS: found 10767 intra-atom interactions NBONDS: found 10880 intra-atom interactions NBONDS: found 10926 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=13021.594 E(kin)=6133.595 temperature=3039.454 | | Etotal =6887.999 grad(E)=126.674 E(BOND)=2068.953 E(ANGL)=2414.921 | | E(DIHE)=0.000 E(IMPR)=636.843 E(VDW )=80.198 E(CDIH)=159.513 | | E(NOE )=1439.468 E(PLAN)=88.103 | ------------------------------------------------------------------------------- NBONDS: found 10982 intra-atom interactions NBONDS: found 11004 intra-atom interactions NBONDS: found 11075 intra-atom interactions NBONDS: found 11095 intra-atom interactions NBONDS: found 11078 intra-atom interactions NBONDS: found 11027 intra-atom interactions NBONDS: found 11020 intra-atom interactions NBONDS: found 10999 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=13131.164 E(kin)=5884.902 temperature=2916.216 | | Etotal =7246.262 grad(E)=130.799 E(BOND)=1839.722 E(ANGL)=2700.534 | | E(DIHE)=0.000 E(IMPR)=783.835 E(VDW )=77.904 E(CDIH)=184.567 | | E(NOE )=1575.001 E(PLAN)=84.698 | ------------------------------------------------------------------------------- NBONDS: found 11006 intra-atom interactions NBONDS: found 11005 intra-atom interactions NBONDS: found 10997 intra-atom interactions NBONDS: found 10971 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10892 intra-atom interactions NBONDS: found 10920 intra-atom interactions NBONDS: found 10905 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=13186.627 E(kin)=5946.391 temperature=2946.686 | | Etotal =7240.237 grad(E)=129.774 E(BOND)=1919.326 E(ANGL)=2510.160 | | E(DIHE)=0.000 E(IMPR)=970.104 E(VDW )=77.295 E(CDIH)=168.691 | | E(NOE )=1451.501 E(PLAN)=143.160 | ------------------------------------------------------------------------------- NBONDS: found 10919 intra-atom interactions NBONDS: found 10977 intra-atom interactions NBONDS: found 10932 intra-atom interactions NBONDS: found 10933 intra-atom interactions NBONDS: found 10937 intra-atom interactions NBONDS: found 10944 intra-atom interactions NBONDS: found 10959 intra-atom interactions NBONDS: found 10999 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=13210.179 E(kin)=6136.558 temperature=3040.922 | | Etotal =7073.621 grad(E)=130.072 E(BOND)=2043.932 E(ANGL)=2398.817 | | E(DIHE)=0.000 E(IMPR)=791.731 E(VDW )=77.845 E(CDIH)=164.178 | | E(NOE )=1452.294 E(PLAN)=144.824 | ------------------------------------------------------------------------------- NBONDS: found 10973 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 11010 intra-atom interactions NBONDS: found 11028 intra-atom interactions NBONDS: found 11080 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11141 intra-atom interactions NBONDS: found 11160 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=13147.048 E(kin)=5961.583 temperature=2954.215 | | Etotal =7185.465 grad(E)=129.403 E(BOND)=2065.008 E(ANGL)=2585.495 | | E(DIHE)=0.000 E(IMPR)=872.832 E(VDW )=80.127 E(CDIH)=159.914 | | E(NOE )=1280.850 E(PLAN)=141.240 | ------------------------------------------------------------------------------- NBONDS: found 11164 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11176 intra-atom interactions NBONDS: found 11209 intra-atom interactions NBONDS: found 11246 intra-atom interactions NBONDS: found 11288 intra-atom interactions NBONDS: found 11297 intra-atom interactions NBONDS: found 11229 intra-atom interactions NBONDS: found 11266 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=13153.350 E(kin)=6125.804 temperature=3035.593 | | Etotal =7027.547 grad(E)=128.318 E(BOND)=1851.457 E(ANGL)=2643.090 | | E(DIHE)=0.000 E(IMPR)=839.785 E(VDW )=79.707 E(CDIH)=144.521 | | E(NOE )=1348.493 E(PLAN)=120.493 | ------------------------------------------------------------------------------- NBONDS: found 11339 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11325 intra-atom interactions NBONDS: found 11333 intra-atom interactions NBONDS: found 11329 intra-atom interactions NBONDS: found 11344 intra-atom interactions NBONDS: found 11356 intra-atom interactions NBONDS: found 11329 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=13255.876 E(kin)=6142.788 temperature=3044.010 | | Etotal =7113.088 grad(E)=133.584 E(BOND)=1812.792 E(ANGL)=2661.109 | | E(DIHE)=0.000 E(IMPR)=838.728 E(VDW )=81.512 E(CDIH)=193.747 | | E(NOE )=1401.768 E(PLAN)=123.433 | ------------------------------------------------------------------------------- NBONDS: found 11297 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11220 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11171 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11133 intra-atom interactions NBONDS: found 11122 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=13237.019 E(kin)=6086.679 temperature=3016.205 | | Etotal =7150.340 grad(E)=128.345 E(BOND)=2081.450 E(ANGL)=2602.691 | | E(DIHE)=0.000 E(IMPR)=753.860 E(VDW )=80.631 E(CDIH)=194.020 | | E(NOE )=1353.874 E(PLAN)=83.813 | ------------------------------------------------------------------------------- NBONDS: found 11168 intra-atom interactions NBONDS: found 11155 intra-atom interactions NBONDS: found 11176 intra-atom interactions NBONDS: found 11107 intra-atom interactions NBONDS: found 11130 intra-atom interactions NBONDS: found 11182 intra-atom interactions NBONDS: found 11177 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=13260.578 E(kin)=6102.740 temperature=3024.164 | | Etotal =7157.838 grad(E)=129.953 E(BOND)=1832.097 E(ANGL)=2609.493 | | E(DIHE)=0.000 E(IMPR)=820.123 E(VDW )=74.973 E(CDIH)=190.424 | | E(NOE )=1531.880 E(PLAN)=98.848 | ------------------------------------------------------------------------------- NBONDS: found 11183 intra-atom interactions NBONDS: found 11133 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11133 intra-atom interactions NBONDS: found 11035 intra-atom interactions NBONDS: found 10984 intra-atom interactions NBONDS: found 11015 intra-atom interactions NBONDS: found 11035 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=13287.942 E(kin)=6070.408 temperature=3008.142 | | Etotal =7217.534 grad(E)=133.126 E(BOND)=1807.050 E(ANGL)=2750.652 | | E(DIHE)=0.000 E(IMPR)=818.739 E(VDW )=73.550 E(CDIH)=181.285 | | E(NOE )=1457.710 E(PLAN)=128.548 | ------------------------------------------------------------------------------- NBONDS: found 11018 intra-atom interactions NBONDS: found 11040 intra-atom interactions NBONDS: found 11056 intra-atom interactions NBONDS: found 11011 intra-atom interactions NBONDS: found 11013 intra-atom interactions NBONDS: found 11053 intra-atom interactions NBONDS: found 11142 intra-atom interactions NBONDS: found 11103 intra-atom interactions NBONDS: found 11076 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=13217.392 E(kin)=5957.507 temperature=2952.195 | | Etotal =7259.885 grad(E)=133.193 E(BOND)=2113.824 E(ANGL)=2629.703 | | E(DIHE)=0.000 E(IMPR)=699.178 E(VDW )=74.061 E(CDIH)=204.382 | | E(NOE )=1431.126 E(PLAN)=107.610 | ------------------------------------------------------------------------------- NBONDS: found 11035 intra-atom interactions NBONDS: found 10999 intra-atom interactions NBONDS: found 11019 intra-atom interactions NBONDS: found 11072 intra-atom interactions NBONDS: found 11085 intra-atom interactions NBONDS: found 11150 intra-atom interactions NBONDS: found 11160 intra-atom interactions NBONDS: found 11156 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=13304.681 E(kin)=5932.232 temperature=2939.670 | | Etotal =7372.449 grad(E)=132.737 E(BOND)=1886.368 E(ANGL)=2804.393 | | E(DIHE)=0.000 E(IMPR)=897.507 E(VDW )=76.180 E(CDIH)=215.469 | | E(NOE )=1399.871 E(PLAN)=92.660 | ------------------------------------------------------------------------------- NBONDS: found 11107 intra-atom interactions NBONDS: found 11083 intra-atom interactions NBONDS: found 11005 intra-atom interactions NBONDS: found 11005 intra-atom interactions NBONDS: found 11049 intra-atom interactions NBONDS: found 11047 intra-atom interactions NBONDS: found 11035 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=13195.798 E(kin)=5963.649 temperature=2955.238 | | Etotal =7232.149 grad(E)=137.646 E(BOND)=2188.240 E(ANGL)=2716.222 | | E(DIHE)=0.000 E(IMPR)=697.817 E(VDW )=76.718 E(CDIH)=169.356 | | E(NOE )=1285.539 E(PLAN)=98.256 | ------------------------------------------------------------------------------- NBONDS: found 11001 intra-atom interactions NBONDS: found 10918 intra-atom interactions NBONDS: found 10850 intra-atom interactions NBONDS: found 10857 intra-atom interactions NBONDS: found 10869 intra-atom interactions NBONDS: found 10835 intra-atom interactions NBONDS: found 10854 intra-atom interactions NBONDS: found 10901 intra-atom interactions NBONDS: found 10959 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=13219.554 E(kin)=6149.231 temperature=3047.202 | | Etotal =7070.323 grad(E)=130.272 E(BOND)=2074.753 E(ANGL)=2462.000 | | E(DIHE)=0.000 E(IMPR)=804.107 E(VDW )=75.433 E(CDIH)=158.623 | | E(NOE )=1350.983 E(PLAN)=144.424 | ------------------------------------------------------------------------------- NBONDS: found 10996 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 10945 intra-atom interactions NBONDS: found 10858 intra-atom interactions NBONDS: found 10877 intra-atom interactions NBONDS: found 10932 intra-atom interactions NBONDS: found 10970 intra-atom interactions NBONDS: found 11011 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=13234.000 E(kin)=6101.664 temperature=3023.631 | | Etotal =7132.337 grad(E)=139.570 E(BOND)=1859.259 E(ANGL)=2792.289 | | E(DIHE)=0.000 E(IMPR)=878.175 E(VDW )=82.367 E(CDIH)=185.610 | | E(NOE )=1196.030 E(PLAN)=138.607 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11023 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21528.584 E(kin)=6101.664 temperature=3023.631 | | Etotal =15426.920 grad(E)=343.564 E(BOND)=4648.147 E(ANGL)=6980.722 | | E(DIHE)=0.000 E(IMPR)=2195.437 E(VDW )=82.367 E(CDIH)=185.610 | | E(NOE )=1196.030 E(PLAN)=138.607 | ------------------------------------------------------------------------------- NBONDS: found 10960 intra-atom interactions NBONDS: found 10959 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 11093 intra-atom interactions NBONDS: found 11151 intra-atom interactions NBONDS: found 11121 intra-atom interactions NBONDS: found 11116 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=14975.820 E(kin)=6357.965 temperature=3150.638 | | Etotal =8617.855 grad(E)=226.069 E(BOND)=2428.551 E(ANGL)=3126.564 | | E(DIHE)=0.000 E(IMPR)=977.211 E(VDW )=81.865 E(CDIH)=213.000 | | E(NOE )=1671.911 E(PLAN)=118.753 | ------------------------------------------------------------------------------- NBONDS: found 11099 intra-atom interactions NBONDS: found 11085 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11112 intra-atom interactions NBONDS: found 11109 intra-atom interactions NBONDS: found 11071 intra-atom interactions NBONDS: found 10987 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=14245.326 E(kin)=6141.277 temperature=3043.261 | | Etotal =8104.048 grad(E)=225.048 E(BOND)=2145.126 E(ANGL)=3052.756 | | E(DIHE)=0.000 E(IMPR)=979.377 E(VDW )=75.886 E(CDIH)=181.836 | | E(NOE )=1548.448 E(PLAN)=120.618 | ------------------------------------------------------------------------------- NBONDS: found 11001 intra-atom interactions NBONDS: found 11017 intra-atom interactions NBONDS: found 10941 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 11047 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14009.592 E(kin)=5884.403 temperature=2915.969 | | Etotal =8125.189 grad(E)=228.311 E(BOND)=2245.573 E(ANGL)=3105.213 | | E(DIHE)=0.000 E(IMPR)=1092.752 E(VDW )=74.898 E(CDIH)=138.510 | | E(NOE )=1355.138 E(PLAN)=113.105 | ------------------------------------------------------------------------------- NBONDS: found 11052 intra-atom interactions NBONDS: found 10996 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 11049 intra-atom interactions NBONDS: found 11082 intra-atom interactions NBONDS: found 11125 intra-atom interactions NBONDS: found 11081 intra-atom interactions NBONDS: found 11036 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=13859.115 E(kin)=5903.160 temperature=2925.264 | | Etotal =7955.955 grad(E)=223.638 E(BOND)=2366.469 E(ANGL)=2930.893 | | E(DIHE)=0.000 E(IMPR)=921.607 E(VDW )=74.522 E(CDIH)=165.480 | | E(NOE )=1370.456 E(PLAN)=126.529 | ------------------------------------------------------------------------------- NBONDS: found 11013 intra-atom interactions NBONDS: found 10986 intra-atom interactions NBONDS: found 10961 intra-atom interactions NBONDS: found 11041 intra-atom interactions NBONDS: found 11038 intra-atom interactions NBONDS: found 10975 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13869.124 E(kin)=6178.945 temperature=3061.926 | | Etotal =7690.180 grad(E)=208.223 E(BOND)=2069.609 E(ANGL)=2723.473 | | E(DIHE)=0.000 E(IMPR)=817.045 E(VDW )=71.743 E(CDIH)=158.435 | | E(NOE )=1739.570 E(PLAN)=110.305 | ------------------------------------------------------------------------------- NBONDS: found 10926 intra-atom interactions NBONDS: found 10951 intra-atom interactions NBONDS: found 10991 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 11002 intra-atom interactions NBONDS: found 11025 intra-atom interactions NBONDS: found 11051 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=13936.457 E(kin)=6099.150 temperature=3022.385 | | Etotal =7837.306 grad(E)=223.054 E(BOND)=2042.648 E(ANGL)=3043.822 | | E(DIHE)=0.000 E(IMPR)=943.250 E(VDW )=76.222 E(CDIH)=178.364 | | E(NOE )=1398.882 E(PLAN)=154.119 | ------------------------------------------------------------------------------- NBONDS: found 11053 intra-atom interactions NBONDS: found 11057 intra-atom interactions NBONDS: found 11031 intra-atom interactions NBONDS: found 11049 intra-atom interactions NBONDS: found 11067 intra-atom interactions NBONDS: found 11079 intra-atom interactions NBONDS: found 11010 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13906.361 E(kin)=6178.114 temperature=3061.515 | | Etotal =7728.247 grad(E)=216.000 E(BOND)=2250.093 E(ANGL)=2855.984 | | E(DIHE)=0.000 E(IMPR)=705.474 E(VDW )=77.080 E(CDIH)=194.916 | | E(NOE )=1539.529 E(PLAN)=105.172 | ------------------------------------------------------------------------------- NBONDS: found 10995 intra-atom interactions NBONDS: found 10916 intra-atom interactions NBONDS: found 10928 intra-atom interactions NBONDS: found 10919 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 20:09:37 created by user: X-PLOR>ATOM 1 P GUA 1 13.500 6.309 5.965 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 13.258 4.042 8.878 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 11.247 5.941 9.433 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.954 2.601 8.295 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.228 5.741 7.658 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.158 3.632 8.495 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.319 3.491 7.041 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.138 4.982 6.430 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.320 4.104 6.759 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.567 2.055 7.249 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.304 1.649 7.894 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.182 4.563 5.302 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 11.327 3.966 4.922 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 9.968 3.045 5.561 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.624 2.420 4.542 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 11.546 3.609 4.597 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.750 1.189 3.597 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.531 3.184 3.219 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.757 1.815 3.395 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.021 -0.581 4.433 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.606 2.506 1.812 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.668 2.454 1.903 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.679 2.788 2.073 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 10.989 3.853 2.523 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 11.490 4.191 -0.105 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.795 3.692 2.477 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.795 4.677 2.565 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.456 4.090 3.916 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.150 2.747 6.317 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 9.877 2.965 6.375 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.579 2.218 4.889 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 11.446 3.773 5.216 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 9.866 5.407 5.177 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 11.227 3.550 5.420 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.006 3.356 5.578 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 9.865 3.093 6.587 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 9.908 0.189 8.123 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.961 0.936 8.953 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 8.582 2.724 8.967 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.990 0.441 6.689 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.797 0.825 6.946 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.767 1.861 6.504 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.049 1.524 6.955 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.201 1.968 6.098 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 8.514 -0.287 6.507 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 8.879 -1.002 5.695 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.296 0.351 5.216 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.274 1.991 4.116 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.052 0.527 4.727 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.498 0.653 3.580 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.033 -0.650 2.685 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.984 0.667 2.114 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.878 0.490 1.254 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.218 0.535 1.679 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.704 1.804 1.609 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.733 2.725 1.691 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 9.137 2.242 0.775 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.917 2.777 2.064 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.000 3.060 2.147 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 10.513 1.076 3.401 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.883 0.326 4.102 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.915 1.002 4.729 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.006 2.463 4.967 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 9.436 0.673 4.932 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.127 1.378 4.566 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 7.763 0.999 5.135 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.372 0.051 6.293 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.684 0.886 5.352 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.980 -0.210 4.517 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 6.827 1.307 5.969 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 7.696 -1.742 7.372 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 9.517 -3.514 6.470 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.414 -2.872 6.581 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.691 -2.450 5.589 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 6.883 -2.657 5.979 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.385 -2.424 5.996 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.308 -3.516 5.185 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.919 -2.590 4.550 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.395 -2.825 4.724 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.935 -3.345 3.736 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.319 -3.197 3.827 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.456 -2.670 3.757 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.176 0.117 3.829 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 8.113 -0.660 3.551 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.258 -0.727 4.174 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.012 -1.449 3.104 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.630 -2.506 2.259 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.773 0.758 1.892 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.152 0.926 2.863 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.653 2.617 1.578 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.993 1.975 1.833 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 7.055 1.965 0.399 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.748 1.228 2.753 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.937 1.311 3.383 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.388 -3.688 3.781 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.413 -1.327 3.325 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 5.666 -1.312 4.557 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.724 -3.937 2.442 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.961 -1.878 4.632 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.699 -2.620 4.675 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.109 -2.802 5.123 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.027 -4.977 5.597 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.941 -6.209 4.003 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.621 -5.846 4.850 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.534 -5.157 3.642 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.463 -4.837 3.852 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 5.679 -4.412 3.527 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.469 -5.015 4.072 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 4.831 -4.245 3.788 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.496 -4.810 2.969 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.333 -4.374 2.443 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.580 -4.242 1.239 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.496 -3.140 1.661 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.869 -3.363 1.504 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 4.883 -2.047 1.884 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.293 -1.879 2.119 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.159 -1.844 0.714 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.244 -2.609 -0.577 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.684 -0.253 -0.405 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.478 0.949 1.744 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.407 1.346 1.461 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.383 0.761 1.097 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.652 0.602 0.077 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.840 -0.295 2.248 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.368 -1.450 3.433 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.796 -2.710 2.568 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.339 -2.556 2.443 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.391 -4.355 1.627 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.549 -3.641 2.751 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.833 -4.842 1.787 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.874 -4.704 1.904 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.806 -4.831 2.161 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.305 -3.954 2.672 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.364 -6.005 2.518 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.177 -6.923 3.018 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.872 -7.046 2.595 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.493 -5.751 5.206 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.149 -5.312 3.207 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 3.347 -5.977 1.927 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.650 -5.816 0.978 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.544 -6.168 3.049 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.602 -5.448 1.728 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.663 -6.184 1.233 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.924 -4.842 0.656 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 1.730 -3.942 1.883 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.664 -4.265 -0.109 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.084 -3.339 1.817 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.056 -3.855 0.985 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.051 -3.041 -1.652 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.990 -2.275 -1.872 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.626 -3.523 -3.432 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.256 -2.263 -1.227 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.945 -1.814 -2.154 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 1.757 -0.138 -0.032 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.294 -0.625 -1.036 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 3.440 -2.569 -1.386 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.098 1.983 0.981 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.124 -0.493 1.679 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.321 -2.147 2.083 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.468 -3.573 1.872 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.812 -3.149 2.221 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.869 -5.534 -0.934 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.793 -4.038 0.366 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.920 -5.833 -1.017 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.312 -5.573 -0.766 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.156 -6.209 -0.163 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 0.913 -4.255 1.812 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.711 -6.429 0.786 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 0.463 -6.515 2.220 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.706 -8.384 -2.543 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.438 -7.928 0.937 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-6.765 -2.317 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -4.383 -7.339 -4.891 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.596 -5.740 -0.849 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.856 -4.261 -0.208 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.424 -5.950 -0.778 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -6.925 -5.084 -0.452 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.814 -4.916 -2.015 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.928 -5.481 -1.534 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.610 -6.265 -0.642 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -7.114 -5.515 0.809 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -8.013 -7.070 -0.521 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -7.705 -7.049 1.844 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.615 -7.505 -0.689 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.134 -7.405 0.912 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.321 -5.126 -1.046 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.473 -5.405 1.170 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.003 -6.565 0.727 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.569 -6.902 0.121 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.390 -4.586 3.100 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.927 -4.635 1.311 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.631 -4.109 1.108 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.391 -3.639 1.784 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.903 -3.958 2.293 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.016 -4.504 1.970 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.078 -4.500 3.404 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.711 -4.779 0.521 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.100 -5.127 3.693 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.299 -5.720 3.033 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.461 -4.402 4.012 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -10.508 -5.054 -1.941 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -7.504 -5.627 3.105 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.039 -5.073 3.073 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.322 -4.465 -1.006 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.636 -5.289 1.464 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.687 -4.670 2.381 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.708 -3.905 2.393 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.643 -3.831 0.227 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.387 -4.115 -0.072 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.673 -4.463 3.326 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.207 -5.714 0.914 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.227 -4.260 2.423 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.170 -7.001 1.853 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -11.748 -5.506 5.086 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -13.071 -6.443 0.119 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.350 -4.704 3.469 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.401 -4.753 3.425 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.730 -3.509 0.474 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -15.049 -5.154 0.651 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -16.079 -2.971 2.021 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.919 -2.669 -0.629 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.151 -3.957 2.131 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.812 -3.435 2.428 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.997 -2.837 0.990 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.577 -3.379 1.747 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -13.779 -3.277 4.969 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -14.151 -2.267 -0.183 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -14.007 -3.313 6.567 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -15.228 -3.624 -0.297 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.482 -5.109 3.301 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -14.157 -4.619 6.341 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.075 -3.681 -1.822 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.809 -4.790 0.601 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -14.936 -5.053 6.716 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -14.660 -4.788 -1.005 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.215 -3.389 -1.529 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.511 -3.120 1.743 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.123 -2.590 1.624 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.254 -3.609 3.792 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -14.362 -2.528 1.147 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.468 -2.695 0.666 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -12.681 -2.419 3.359 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -15.443 -2.676 0.742 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.697 -0.488 0.332 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.607 -2.197 -0.566 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -16.235 -2.481 1.166 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.082 -0.358 0.738 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.716 0.990 -0.171 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -16.472 -0.155 1.614 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -16.179 0.708 0.758 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -13.411 -0.065 5.809 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.936 0.574 1.123 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -12.268 -0.416 5.862 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -12.700 -0.137 4.266 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -12.186 0.749 4.277 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.025 -0.318 0.537 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.972 -1.089 1.489 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.712 0.175 1.783 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.421 1.473 3.201 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.164 2.474 -0.139 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -13.252 -0.008 5.465 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.080 -0.724 4.320 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.390 -1.743 4.515 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.910 0.747 -1.456 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -13.129 -1.797 6.607 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.005 -1.761 3.521 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.432 -1.015 1.820 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.499 -0.595 2.230 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -11.899 -0.648 2.553 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.574 0.908 2.613 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.580 1.473 1.672 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -13.296 1.383 4.445 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.267 1.084 4.043 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.771 0.398 4.614 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.242 0.961 2.399 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.371 1.010 1.148 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -12.316 2.415 5.189 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.856 3.553 -0.284 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -12.507 2.825 5.692 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.677 3.031 4.351 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.745 4.330 2.357 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.283 4.963 2.353 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -10.853 4.185 4.931 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.045 3.991 3.592 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -12.254 5.504 -0.117 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -12.135 4.555 1.111 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.854 4.494 -0.983 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.435 4.532 2.422 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.200 4.337 1.576 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.136 2.473 4.261 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -12.094 2.817 0.518 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.969 4.950 1.029 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -12.695 5.221 3.788 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -11.313 4.732 5.886 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.104 3.962 3.548 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.464 5.203 3.811 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.791 5.556 1.541 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -11.689 4.176 4.165 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.567 4.132 2.092 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.420 4.604 1.176 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -11.140 4.472 0.029 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -12.184 5.627 0.030 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.357 5.234 2.913 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -9.902 5.257 4.190 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.824 4.640 1.792 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.424 5.630 1.984 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.435 7.222 2.593 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.177 6.655 3.597 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.546 6.717 1.481 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.708 5.708 2.709 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.850 7.227 2.163 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.594 6.168 4.031 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.089 8.122 3.516 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -6.067 6.909 3.886 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.892 5.364 2.964 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -6.971 6.576 2.855 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.266 6.497 3.711 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.707 5.563 1.147 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -7.735 5.827 1.640 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.063 7.072 3.044 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.545 6.838 1.498 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.080 8.314 2.619 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.683 7.326 0.061 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.043 8.440 1.897 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -7.666 7.356 4.009 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.719 8.507 0.312 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -7.925 8.309 3.413 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.788 8.660 1.576 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.764 6.935 3.113 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.001 6.359 3.744 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.714 6.311 1.241 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -7.805 4.726 2.904 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.978 6.051 2.167 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.197 5.982 1.589 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -7.349 7.223 1.732 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.263 6.815 0.181 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -7.012 6.477 0.519 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.546 5.080 1.460 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -8.234 6.380 -0.416 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -5.215 7.545 2.843 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.440 7.722 -1.784 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.757 8.203 -1.922 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.992 7.371 1.362 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.295 7.604 -0.515 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.667 7.493 -1.898 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -5.451 8.432 0.786 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.982 7.002 -2.346 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.117 6.421 -0.326 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.436 7.497 -1.430 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.394 7.475 0.058 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.471 5.332 0.670 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.182 7.195 1.203 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -4.365 7.443 -1.132 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.529 6.596 -2.231 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.506 5.753 -3.726 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -4.497 5.516 -3.131 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.769 6.331 -4.665 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.693 6.631 -3.149 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -6.741 6.139 -4.506 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.426 7.306 -5.286 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.325 8.718 -3.336 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -4.288 7.917 -0.396 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.282 6.974 2.223 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.839 6.448 -1.025 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.939 5.955 -0.533 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -3.651 7.121 -0.586 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.200 6.792 -2.548 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.288 7.292 1.533 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -3.944 7.376 -1.823 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.597 6.831 -1.081 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.180 5.712 1.295 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.060 7.178 -3.107 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.616 7.684 -3.279 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.605 7.652 -4.045 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.356 8.627 -3.342 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -1.527 6.845 -2.065 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.742 6.020 -4.406 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -1.470 7.225 -1.590 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.399 6.048 -3.133 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -0.987 6.310 -2.600 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.176 5.166 -3.735 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -3.061 4.128 -5.072 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -1.669 5.357 -2.954 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.952 4.035 -2.907 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.968 4.196 -2.766 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.856 4.638 -0.444 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.120 4.461 -0.840 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.887 3.991 -3.258 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.085 2.576 -3.018 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.733 3.348 -2.410 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.031 4.299 0.080 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.629 3.153 -0.233 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.678 2.563 -0.613 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.974 2.138 -0.118 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.311 3.935 1.001 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.257 3.886 0.200 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.257 5.181 -2.192 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.108 4.218 -1.824 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.214 4.108 -3.047 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -2.008 3.283 -3.927 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.524 4.532 -3.908 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -2.053 4.419 -1.754 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.469 4.987 -4.360 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.124 6.345 -4.477 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.060 5.741 -7.152 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.331 6.388 -6.137 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.436 4.501 -5.710 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.742 4.590 -5.967 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 0.313 4.805 -5.198 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 0.149 5.092 -3.389 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.359 3.692 -5.722 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -1.237 2.433 -5.933 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.989 2.107 -6.078 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.585 1.755 -5.178 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.802 1.715 -3.648 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.248 2.602 -4.750 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.323 3.446 -2.660 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.621 3.251 -2.722 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -1.137 1.128 -4.305 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.096 0.223 -2.429 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.133 1.910 -2.708 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.766 3.179 -2.192 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 -0.311 2.160 0.309 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.521 1.829 -0.261 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.808 2.095 -1.012 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 0.157 3.591 -1.601 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.617 3.329 -0.930 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.568 1.337 -4.936 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.438 1.631 -3.965 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.495 2.021 -5.691 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 -0.104 1.195 -5.147 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.445 2.838 -5.515 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.460 3.464 -4.048 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 -0.356 2.467 -6.191 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.729 3.044 -7.761 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.095 3.200 -7.647 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.309 3.277 -7.834 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 2.091 3.056 -5.748 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.524 1.769 -7.295 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.366 2.176 -6.090 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.360 3.349 -5.285 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.767 0.276 -4.424 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 2.243 1.180 -5.307 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.106 -0.684 -5.981 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.467 -0.286 -5.639 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.071 -1.019 -4.238 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.226 0.250 -4.856 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.785 2.473 -2.645 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.133 1.908 -2.488 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.883 1.698 -4.255 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.228 -1.940 -4.088 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.472 1.609 -2.482 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.808 3.202 -2.461 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.790 2.313 -0.480 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.444 1.329 -0.541 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.640 1.142 -0.022 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 2.053 2.994 -2.011 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 0.706 2.174 -2.904 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.709 0.102 -5.622 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.358 -0.145 -4.392 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 3.160 0.217 -5.087 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.762 -1.122 -5.638 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.010 0.920 -5.809 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.178 1.619 -4.874 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.430 0.510 -5.778 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.048 0.524 -7.995 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.028 1.148 -8.063 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.005 1.494 -8.038 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.264 -0.343 -6.372 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.839 -1.972 -6.659 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.362 0.588 -5.716 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 3.694 -1.435 -6.760 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.596 -2.164 -6.562 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.455 -0.880 -5.957 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.412 -1.810 -4.957 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.327 -1.974 -4.227 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.661 -2.416 -4.193 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.055 -0.341 -3.923 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.276 0.697 -4.204 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 2.839 0.198 -3.432 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.605 0.512 -3.430 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.186 1.487 -3.784 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.381 0.689 -1.578 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.142 0.024 -1.004 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.597 1.634 -2.339 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 3.157 2.316 -0.051 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.905 1.482 -3.054 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.727 2.049 -2.506 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.324 -1.632 -4.408 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.466 -0.570 -4.439 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 6.051 -0.646 -4.952 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 4.699 -1.005 -3.798 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.143 -2.204 -5.079 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.625 0.175 -5.302 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.329 1.032 -6.352 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.452 0.085 -6.737 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.597 -0.161 -7.065 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.825 -0.975 -7.297 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.457 -1.352 -6.052 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.570 -1.263 -5.723 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 5.956 -1.663 -5.643 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.190 -2.226 -5.264 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.823 -0.427 -4.433 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.245 -2.687 -4.976 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.570 -1.587 -4.192 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.091 -1.301 -3.365 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.639 -2.718 -2.309 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.626 -0.515 -3.578 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.364 -0.993 -2.204 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.505 0.847 -1.533 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.379 -1.644 -0.697 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.380 -2.559 0.445 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.755 -0.572 -0.135 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 6.943 -1.671 0.946 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.418 0.767 0.855 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.772 -0.159 0.652 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 6.728 2.066 -0.298 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.763 2.119 0.970 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.999 -1.911 -2.130 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.997 -1.531 -1.948 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.146 0.657 -3.264 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.757 -0.121 -2.925 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.859 -1.771 -4.042 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.437 -1.678 -3.431 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.474 -2.570 -3.054 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.565 -3.253 -2.044 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.532 -0.129 -5.339 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 8.101 -1.532 -3.713 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.964 -0.130 -3.916 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 8.251 1.679 -5.183 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.782 0.566 -6.748 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.552 -0.301 -5.695 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.252 -3.344 -4.368 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.426 -2.921 -3.549 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.788 0.956 -3.693 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 9.678 -2.315 -3.739 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.060 0.327 -3.426 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.784 -1.871 -4.477 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.084 -0.292 -2.944 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 9.580 -3.246 -1.966 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.591 -2.252 -0.518 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.347 -2.458 -0.843 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.422 -1.605 -2.021 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.084 -0.318 -2.864 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.826 -0.429 -0.659 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.409 -0.655 0.614 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.880 -0.134 0.013 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.624 2.240 -1.529 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.404 2.718 -0.085 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 7.662 2.076 -0.850 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.884 1.177 0.443 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.155 1.509 -1.776 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 9.025 -0.366 -1.640 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 12.361 -0.667 -1.749 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.082 -0.127 -1.440 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.744 -2.125 -1.435 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 10.871 -2.089 -0.557 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.951 -2.782 -2.372 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 9.927 -1.038 -1.754 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.447 -2.457 -2.441 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.566 -2.346 -3.116 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.644 0.056 -4.588 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.214 -0.126 -4.060 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.463 -0.707 -3.575 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.502 -1.351 -2.394 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.410 -1.622 -2.176 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.807 -1.540 -1.105 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.770 -0.532 -0.992 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.210 -1.345 -0.168 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.051 1.094 -1.298 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.500 1.564 -1.521 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.980 -0.717 1.281 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.316 1.813 -0.385 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.563 2.171 -1.054 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.453 0.553 -1.170 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.093 3.239 -0.861 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.804 2.967 1.304 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.665 3.605 -1.181 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.812 3.716 -0.611 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.188 3.504 -0.392 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.864 2.159 -1.093 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.997 3.015 0.327 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.749 2.853 -1.463 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 11.202 0.425 -1.488 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.960 0.828 -0.524 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.281 1.671 0.242 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.894 1.018 0.501 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.345 2.892 -0.494 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.361 -3.046 -1.128 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.411 -0.402 0.110 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.738 -2.071 -0.542 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.732 -3.005 0.103 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 =8050.224 grad(E)=214.752 E(BOND)=2160.085 E(ANGL)=3198.194 | | E(DIHE)=0.000 E(IMPR)=710.456 E(VDW )=79.595 E(CDIH)=197.453 | | E(NOE )=1589.145 E(PLAN)=115.295 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 8050.22 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 20874 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =33011.423 grad(E)=218.499 E(BOND)=3128.828 E(ANGL)=10303.363 | | E(DIHE)=0.000 E(IMPR)=1932.562 E(VDW )=244.719 E(CDIH)=2274.560 | | E(NOE )=14739.085 E(PLAN)=388.307 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 33011.4 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10923 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21564.068 E(kin)=5804.186 temperature=2876.218 | | Etotal =15759.882 grad(E)=307.540 E(BOND)=2160.085 E(ANGL)=3198.194 | | E(DIHE)=0.000 E(IMPR)=710.456 E(VDW )=88.576 E(CDIH)=7898.130 | | E(NOE )=1589.145 E(PLAN)=115.295 | ------------------------------------------------------------------------------- NBONDS: found 10901 intra-atom interactions NBONDS: found 10922 intra-atom interactions NBONDS: found 10891 intra-atom interactions NBONDS: found 10890 intra-atom interactions NBONDS: found 10892 intra-atom interactions NBONDS: found 10909 intra-atom interactions NBONDS: found 10827 intra-atom interactions NBONDS: found 10824 intra-atom interactions NBONDS: found 10808 intra-atom interactions NBONDS: found 10801 intra-atom interactions NBONDS: found 10793 intra-atom interactions NBONDS: found 10800 intra-atom interactions NBONDS: found 10791 intra-atom interactions NBONDS: found 10741 intra-atom interactions NBONDS: found 10762 intra-atom interactions NBONDS: found 10750 intra-atom interactions NBONDS: found 10757 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15747.097 E(kin)=6380.828 temperature=3161.968 | | Etotal =9366.270 grad(E)=203.873 E(BOND)=1896.308 E(ANGL)=3299.343 | | E(DIHE)=0.000 E(IMPR)=1281.515 E(VDW )=78.337 E(CDIH)=813.377 | | E(NOE )=1817.666 E(PLAN)=179.724 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07185 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10732 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15755.892 E(kin)=6380.828 temperature=3161.968 | | Etotal =9375.065 grad(E)=203.874 E(BOND)=1896.308 E(ANGL)=3299.343 | | E(DIHE)=0.000 E(IMPR)=1281.515 E(VDW )=87.132 E(CDIH)=813.377 | | E(NOE )=1817.666 E(PLAN)=179.724 | ------------------------------------------------------------------------------- NBONDS: found 10731 intra-atom interactions NBONDS: found 10667 intra-atom interactions NBONDS: found 10675 intra-atom interactions NBONDS: found 10636 intra-atom interactions NBONDS: found 10625 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10597 intra-atom interactions NBONDS: found 10505 intra-atom interactions NBONDS: found 10454 intra-atom interactions NBONDS: found 10386 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10313 intra-atom interactions NBONDS: found 10305 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10251 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=15231.740 E(kin)=6056.918 temperature=3001.457 | | Etotal =9174.822 grad(E)=207.567 E(BOND)=1877.507 E(ANGL)=3020.935 | | E(DIHE)=0.000 E(IMPR)=1492.686 E(VDW )=76.907 E(CDIH)=499.205 | | E(NOE )=2029.384 E(PLAN)=178.198 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03499 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10242 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15240.381 E(kin)=6056.918 temperature=3001.457 | | Etotal =9183.463 grad(E)=207.567 E(BOND)=1877.507 E(ANGL)=3020.935 | | E(DIHE)=0.000 E(IMPR)=1492.686 E(VDW )=85.548 E(CDIH)=499.205 | | E(NOE )=2029.384 E(PLAN)=178.198 | ------------------------------------------------------------------------------- NBONDS: found 10245 intra-atom interactions NBONDS: found 10236 intra-atom interactions NBONDS: found 10242 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10198 intra-atom interactions NBONDS: found 10180 intra-atom interactions NBONDS: found 10160 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10067 intra-atom interactions NBONDS: found 10066 intra-atom interactions NBONDS: found 9996 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 10003 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14559.806 E(kin)=5924.519 temperature=2935.848 | | Etotal =8635.287 grad(E)=199.745 E(BOND)=1810.425 E(ANGL)=2635.488 | | E(DIHE)=0.000 E(IMPR)=1466.643 E(VDW )=68.666 E(CDIH)=325.878 | | E(NOE )=2240.017 E(PLAN)=88.170 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03012 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9992 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14567.357 E(kin)=5924.519 temperature=2935.848 | | Etotal =8642.838 grad(E)=199.746 E(BOND)=1810.425 E(ANGL)=2635.488 | | E(DIHE)=0.000 E(IMPR)=1466.643 E(VDW )=76.217 E(CDIH)=325.878 | | E(NOE )=2240.017 E(PLAN)=88.170 | ------------------------------------------------------------------------------- NBONDS: found 9944 intra-atom interactions NBONDS: found 9891 intra-atom interactions NBONDS: found 9827 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9793 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9784 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9816 intra-atom interactions NBONDS: found 9811 intra-atom interactions NBONDS: found 9820 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9860 intra-atom interactions NBONDS: found 9868 intra-atom interactions NBONDS: found 9845 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9808 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13600.137 E(kin)=6546.748 temperature=3244.188 | | Etotal =7053.389 grad(E)=185.130 E(BOND)=1637.915 E(ANGL)=2769.742 | | E(DIHE)=0.000 E(IMPR)=734.129 E(VDW )=74.878 E(CDIH)=154.130 | | E(NOE )=1557.565 E(PLAN)=125.032 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.15864 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9808 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13608.459 E(kin)=6546.748 temperature=3244.188 | | Etotal =7061.711 grad(E)=185.131 E(BOND)=1637.915 E(ANGL)=2769.742 | | E(DIHE)=0.000 E(IMPR)=734.129 E(VDW )=83.199 E(CDIH)=154.130 | | E(NOE )=1557.565 E(PLAN)=125.032 | ------------------------------------------------------------------------------- NBONDS: found 9816 intra-atom interactions NBONDS: found 9828 intra-atom interactions NBONDS: found 9822 intra-atom interactions NBONDS: found 9782 intra-atom interactions NBONDS: found 9778 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9734 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9809 intra-atom interactions NBONDS: found 9799 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9737 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9704 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9714 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11347.675 E(kin)=6018.450 temperature=2982.395 | | Etotal =5329.225 grad(E)=167.773 E(BOND)=1339.483 E(ANGL)=1956.945 | | E(DIHE)=0.000 E(IMPR)=534.275 E(VDW )=78.179 E(CDIH)=40.127 | | E(NOE )=1319.037 E(PLAN)=61.180 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08451 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9705 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11356.314 E(kin)=6018.450 temperature=2982.395 | | Etotal =5337.864 grad(E)=167.773 E(BOND)=1339.483 E(ANGL)=1956.945 | | E(DIHE)=0.000 E(IMPR)=534.275 E(VDW )=86.817 E(CDIH)=40.127 | | E(NOE )=1319.037 E(PLAN)=61.180 | ------------------------------------------------------------------------------- NBONDS: found 9680 intra-atom interactions NBONDS: found 9647 intra-atom interactions NBONDS: found 9644 intra-atom interactions NBONDS: found 9625 intra-atom interactions NBONDS: found 9658 intra-atom interactions NBONDS: found 9639 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9647 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9608 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9559 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9530 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9541 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9582 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10528.017 E(kin)=5833.790 temperature=2890.888 | | Etotal =4694.227 grad(E)=163.250 E(BOND)=1350.346 E(ANGL)=1767.581 | | E(DIHE)=0.000 E(IMPR)=541.668 E(VDW )=77.393 E(CDIH)=9.337 | | E(NOE )=907.702 E(PLAN)=40.200 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07070 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9572 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10536.474 E(kin)=5833.790 temperature=2890.888 | | Etotal =4702.685 grad(E)=163.250 E(BOND)=1350.346 E(ANGL)=1767.581 | | E(DIHE)=0.000 E(IMPR)=541.668 E(VDW )=85.850 E(CDIH)=9.337 | | E(NOE )=907.702 E(PLAN)=40.200 | ------------------------------------------------------------------------------- NBONDS: found 9533 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9579 intra-atom interactions NBONDS: found 9595 intra-atom interactions NBONDS: found 9591 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9529 intra-atom interactions NBONDS: found 9516 intra-atom interactions NBONDS: found 9519 intra-atom interactions NBONDS: found 9490 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9495 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9458 intra-atom interactions NBONDS: found 9485 intra-atom interactions NBONDS: found 9462 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9376 intra-atom interactions NBONDS: found 9378 intra-atom interactions NBONDS: found 9406 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9933.419 E(kin)=5415.118 temperature=2683.419 | | Etotal =4518.300 grad(E)=165.814 E(BOND)=1346.051 E(ANGL)=1825.966 | | E(DIHE)=0.000 E(IMPR)=491.618 E(VDW )=76.523 E(CDIH)=27.639 | | E(NOE )=714.968 E(PLAN)=35.535 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01261 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9404 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9941.697 E(kin)=5415.118 temperature=2683.419 | | Etotal =4526.578 grad(E)=165.815 E(BOND)=1346.051 E(ANGL)=1825.966 | | E(DIHE)=0.000 E(IMPR)=491.618 E(VDW )=84.801 E(CDIH)=27.639 | | E(NOE )=714.968 E(PLAN)=35.535 | ------------------------------------------------------------------------------- NBONDS: found 9454 intra-atom interactions NBONDS: found 9427 intra-atom interactions NBONDS: found 9428 intra-atom interactions NBONDS: found 9427 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9361 intra-atom interactions NBONDS: found 9359 intra-atom interactions NBONDS: found 9392 intra-atom interactions NBONDS: found 9428 intra-atom interactions NBONDS: found 9458 intra-atom interactions NBONDS: found 9505 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9403 intra-atom interactions NBONDS: found 9390 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9427 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9962.356 E(kin)=5201.086 temperature=2577.357 | | Etotal =4761.269 grad(E)=168.280 E(BOND)=1369.363 E(ANGL)=1953.886 | | E(DIHE)=0.000 E(IMPR)=569.170 E(VDW )=82.180 E(CDIH)=23.055 | | E(NOE )=731.315 E(PLAN)=32.300 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991291 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9432 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9971.207 E(kin)=5201.086 temperature=2577.357 | | Etotal =4770.121 grad(E)=168.281 E(BOND)=1369.363 E(ANGL)=1953.886 | | E(DIHE)=0.000 E(IMPR)=569.170 E(VDW )=91.032 E(CDIH)=23.055 | | E(NOE )=731.315 E(PLAN)=32.300 | ------------------------------------------------------------------------------- NBONDS: found 9439 intra-atom interactions NBONDS: found 9409 intra-atom interactions NBONDS: found 9334 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9316 intra-atom interactions NBONDS: found 9311 intra-atom interactions NBONDS: found 9335 intra-atom interactions NBONDS: found 9288 intra-atom interactions NBONDS: found 9295 intra-atom interactions NBONDS: found 9264 intra-atom interactions NBONDS: found 9243 intra-atom interactions NBONDS: found 9256 intra-atom interactions NBONDS: found 9208 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10055.999 E(kin)=5012.039 temperature=2483.676 | | Etotal =5043.960 grad(E)=167.228 E(BOND)=1384.779 E(ANGL)=2069.353 | | E(DIHE)=0.000 E(IMPR)=551.914 E(VDW )=85.701 E(CDIH)=18.028 | | E(NOE )=887.571 E(PLAN)=46.615 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973990 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9213 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10065.193 E(kin)=5012.039 temperature=2483.676 | | Etotal =5053.154 grad(E)=167.228 E(BOND)=1384.779 E(ANGL)=2069.353 | | E(DIHE)=0.000 E(IMPR)=551.914 E(VDW )=94.896 E(CDIH)=18.028 | | E(NOE )=887.571 E(PLAN)=46.615 | ------------------------------------------------------------------------------- NBONDS: found 9212 intra-atom interactions NBONDS: found 9200 intra-atom interactions NBONDS: found 9169 intra-atom interactions NBONDS: found 9197 intra-atom interactions NBONDS: found 9156 intra-atom interactions NBONDS: found 9119 intra-atom interactions NBONDS: found 9104 intra-atom interactions NBONDS: found 9132 intra-atom interactions NBONDS: found 9149 intra-atom interactions NBONDS: found 9122 intra-atom interactions NBONDS: found 9062 intra-atom interactions NBONDS: found 9027 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10032.246 E(kin)=5292.062 temperature=2622.439 | | Etotal =4740.184 grad(E)=160.185 E(BOND)=1271.862 E(ANGL)=1826.331 | | E(DIHE)=0.000 E(IMPR)=533.047 E(VDW )=77.404 E(CDIH)=53.259 | | E(NOE )=952.202 E(PLAN)=26.079 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04898 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9027 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10040.464 E(kin)=5292.062 temperature=2622.439 | | Etotal =4748.402 grad(E)=160.185 E(BOND)=1271.862 E(ANGL)=1826.331 | | E(DIHE)=0.000 E(IMPR)=533.047 E(VDW )=85.622 E(CDIH)=53.259 | | E(NOE )=952.202 E(PLAN)=26.079 | ------------------------------------------------------------------------------- NBONDS: found 9051 intra-atom interactions NBONDS: found 9030 intra-atom interactions NBONDS: found 9046 intra-atom interactions NBONDS: found 9087 intra-atom interactions NBONDS: found 9110 intra-atom interactions NBONDS: found 9132 intra-atom interactions NBONDS: found 9069 intra-atom interactions NBONDS: found 9013 intra-atom interactions NBONDS: found 9023 intra-atom interactions NBONDS: found 9027 intra-atom interactions NBONDS: found 8980 intra-atom interactions NBONDS: found 8951 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9874.208 E(kin)=4992.902 temperature=2474.193 | | Etotal =4881.305 grad(E)=167.416 E(BOND)=1346.155 E(ANGL)=2059.682 | | E(DIHE)=0.000 E(IMPR)=481.058 E(VDW )=78.820 E(CDIH)=24.483 | | E(NOE )=856.040 E(PLAN)=35.068 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00987 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8950 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9882.528 E(kin)=4992.902 temperature=2474.193 | | Etotal =4889.625 grad(E)=167.417 E(BOND)=1346.155 E(ANGL)=2059.682 | | E(DIHE)=0.000 E(IMPR)=481.058 E(VDW )=87.140 E(CDIH)=24.483 | | E(NOE )=856.040 E(PLAN)=35.068 | ------------------------------------------------------------------------------- NBONDS: found 8926 intra-atom interactions NBONDS: found 8902 intra-atom interactions NBONDS: found 8908 intra-atom interactions NBONDS: found 8879 intra-atom interactions NBONDS: found 8869 intra-atom interactions NBONDS: found 8867 intra-atom interactions NBONDS: found 8853 intra-atom interactions NBONDS: found 8828 intra-atom interactions NBONDS: found 8840 intra-atom interactions NBONDS: found 8849 intra-atom interactions NBONDS: found 8865 intra-atom interactions NBONDS: found 8773 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9632.170 E(kin)=4909.767 temperature=2432.996 | | Etotal =4722.403 grad(E)=162.396 E(BOND)=1241.553 E(ANGL)=1974.154 | | E(DIHE)=0.000 E(IMPR)=537.454 E(VDW )=78.556 E(CDIH)=33.924 | | E(NOE )=813.012 E(PLAN)=43.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01375 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8764 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9640.456 E(kin)=4909.767 temperature=2432.996 | | Etotal =4730.689 grad(E)=162.396 E(BOND)=1241.553 E(ANGL)=1974.154 | | E(DIHE)=0.000 E(IMPR)=537.454 E(VDW )=86.842 E(CDIH)=33.924 | | E(NOE )=813.012 E(PLAN)=43.751 | ------------------------------------------------------------------------------- NBONDS: found 8797 intra-atom interactions NBONDS: found 8790 intra-atom interactions NBONDS: found 8762 intra-atom interactions NBONDS: found 8748 intra-atom interactions NBONDS: found 8792 intra-atom interactions NBONDS: found 8779 intra-atom interactions NBONDS: found 8753 intra-atom interactions NBONDS: found 8740 intra-atom interactions NBONDS: found 8695 intra-atom interactions NBONDS: found 8761 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9246.955 E(kin)=4862.578 temperature=2409.612 | | Etotal =4384.377 grad(E)=151.887 E(BOND)=1183.572 E(ANGL)=1775.048 | | E(DIHE)=0.000 E(IMPR)=538.148 E(VDW )=91.427 E(CDIH)=46.442 | | E(NOE )=724.645 E(PLAN)=25.095 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02537 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8748 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9256.619 E(kin)=4862.578 temperature=2409.612 | | Etotal =4394.041 grad(E)=151.887 E(BOND)=1183.572 E(ANGL)=1775.048 | | E(DIHE)=0.000 E(IMPR)=538.148 E(VDW )=101.091 E(CDIH)=46.442 | | E(NOE )=724.645 E(PLAN)=25.095 | ------------------------------------------------------------------------------- NBONDS: found 8790 intra-atom interactions NBONDS: found 8761 intra-atom interactions NBONDS: found 8770 intra-atom interactions NBONDS: found 8784 intra-atom interactions NBONDS: found 8804 intra-atom interactions NBONDS: found 8822 intra-atom interactions NBONDS: found 8877 intra-atom interactions NBONDS: found 8877 intra-atom interactions NBONDS: found 8891 intra-atom interactions NBONDS: found 8892 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9000.428 E(kin)=4528.509 temperature=2244.067 | | Etotal =4471.919 grad(E)=159.938 E(BOND)=1426.957 E(ANGL)=1711.393 | | E(DIHE)=0.000 E(IMPR)=551.020 E(VDW )=125.657 E(CDIH)=8.635 | | E(NOE )=604.559 E(PLAN)=43.698 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975681 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8875 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9013.905 E(kin)=4528.509 temperature=2244.067 | | Etotal =4485.396 grad(E)=159.940 E(BOND)=1426.957 E(ANGL)=1711.393 | | E(DIHE)=0.000 E(IMPR)=551.020 E(VDW )=139.133 E(CDIH)=8.635 | | E(NOE )=604.559 E(PLAN)=43.698 | ------------------------------------------------------------------------------- NBONDS: found 8921 intra-atom interactions NBONDS: found 8928 intra-atom interactions NBONDS: found 8904 intra-atom interactions NBONDS: found 8885 intra-atom interactions NBONDS: found 8857 intra-atom interactions NBONDS: found 8868 intra-atom interactions NBONDS: found 8887 intra-atom interactions NBONDS: found 8921 intra-atom interactions NBONDS: found 8908 intra-atom interactions NBONDS: found 8911 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8971.656 E(kin)=4543.158 temperature=2251.326 | | Etotal =4428.498 grad(E)=160.315 E(BOND)=1196.868 E(ANGL)=1937.058 | | E(DIHE)=0.000 E(IMPR)=531.270 E(VDW )=157.646 E(CDIH)=17.714 | | E(NOE )=540.456 E(PLAN)=47.486 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00059 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8900 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8988.776 E(kin)=4543.158 temperature=2251.326 | | Etotal =4445.618 grad(E)=160.315 E(BOND)=1196.868 E(ANGL)=1937.058 | | E(DIHE)=0.000 E(IMPR)=531.270 E(VDW )=174.766 E(CDIH)=17.714 | | E(NOE )=540.456 E(PLAN)=47.486 | ------------------------------------------------------------------------------- NBONDS: found 8879 intra-atom interactions NBONDS: found 8841 intra-atom interactions NBONDS: found 8838 intra-atom interactions NBONDS: found 8859 intra-atom interactions NBONDS: found 8873 intra-atom interactions NBONDS: found 8883 intra-atom interactions NBONDS: found 8886 intra-atom interactions NBONDS: found 8832 intra-atom interactions NBONDS: found 8865 intra-atom interactions NBONDS: found 8857 intra-atom interactions NBONDS: found 8791 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8754.026 E(kin)=4462.029 temperature=2211.123 | | Etotal =4291.997 grad(E)=155.148 E(BOND)=1207.358 E(ANGL)=1718.185 | | E(DIHE)=0.000 E(IMPR)=536.523 E(VDW )=174.256 E(CDIH)=19.745 | | E(NOE )=602.351 E(PLAN)=33.579 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00506 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8788 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8773.034 E(kin)=4462.029 temperature=2211.123 | | Etotal =4311.005 grad(E)=155.148 E(BOND)=1207.358 E(ANGL)=1718.185 | | E(DIHE)=0.000 E(IMPR)=536.523 E(VDW )=193.264 E(CDIH)=19.745 | | E(NOE )=602.351 E(PLAN)=33.579 | ------------------------------------------------------------------------------- NBONDS: found 8782 intra-atom interactions NBONDS: found 8754 intra-atom interactions NBONDS: found 8712 intra-atom interactions NBONDS: found 8725 intra-atom interactions NBONDS: found 8738 intra-atom interactions NBONDS: found 8708 intra-atom interactions NBONDS: found 8711 intra-atom interactions NBONDS: found 8690 intra-atom interactions NBONDS: found 8689 intra-atom interactions NBONDS: found 8698 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8497.242 E(kin)=4241.850 temperature=2102.015 | | Etotal =4255.392 grad(E)=159.992 E(BOND)=1180.404 E(ANGL)=1732.126 | | E(DIHE)=0.000 E(IMPR)=539.987 E(VDW )=209.350 E(CDIH)=28.124 | | E(NOE )=525.113 E(PLAN)=40.289 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977681 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8702 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8520.427 E(kin)=4241.850 temperature=2102.015 | | Etotal =4278.578 grad(E)=159.994 E(BOND)=1180.404 E(ANGL)=1732.126 | | E(DIHE)=0.000 E(IMPR)=539.987 E(VDW )=232.535 E(CDIH)=28.124 | | E(NOE )=525.113 E(PLAN)=40.289 | ------------------------------------------------------------------------------- NBONDS: found 8699 intra-atom interactions NBONDS: found 8713 intra-atom interactions NBONDS: found 8756 intra-atom interactions NBONDS: found 8714 intra-atom interactions NBONDS: found 8637 intra-atom interactions NBONDS: found 8604 intra-atom interactions NBONDS: found 8611 intra-atom interactions NBONDS: found 8579 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8455.594 E(kin)=4130.054 temperature=2046.615 | | Etotal =4325.540 grad(E)=158.986 E(BOND)=1285.406 E(ANGL)=1767.869 | | E(DIHE)=0.000 E(IMPR)=493.687 E(VDW )=210.730 E(CDIH)=17.355 | | E(NOE )=535.354 E(PLAN)=15.140 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974579 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8572 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8478.684 E(kin)=4130.054 temperature=2046.615 | | Etotal =4348.630 grad(E)=158.987 E(BOND)=1285.406 E(ANGL)=1767.869 | | E(DIHE)=0.000 E(IMPR)=493.687 E(VDW )=233.820 E(CDIH)=17.355 | | E(NOE )=535.354 E(PLAN)=15.140 | ------------------------------------------------------------------------------- NBONDS: found 8561 intra-atom interactions NBONDS: found 8573 intra-atom interactions NBONDS: found 8483 intra-atom interactions NBONDS: found 8411 intra-atom interactions NBONDS: found 8408 intra-atom interactions NBONDS: found 8408 intra-atom interactions NBONDS: found 8354 intra-atom interactions NBONDS: found 8375 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8361.781 E(kin)=4107.042 temperature=2035.212 | | Etotal =4254.739 grad(E)=156.308 E(BOND)=1212.973 E(ANGL)=1731.265 | | E(DIHE)=0.000 E(IMPR)=495.297 E(VDW )=210.451 E(CDIH)=4.599 | | E(NOE )=570.179 E(PLAN)=29.973 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992786 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8377 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8385.001 E(kin)=4107.042 temperature=2035.212 | | Etotal =4277.959 grad(E)=156.310 E(BOND)=1212.973 E(ANGL)=1731.265 | | E(DIHE)=0.000 E(IMPR)=495.297 E(VDW )=233.671 E(CDIH)=4.599 | | E(NOE )=570.179 E(PLAN)=29.973 | ------------------------------------------------------------------------------- NBONDS: found 8391 intra-atom interactions NBONDS: found 8401 intra-atom interactions NBONDS: found 8428 intra-atom interactions NBONDS: found 8409 intra-atom interactions NBONDS: found 8423 intra-atom interactions NBONDS: found 8394 intra-atom interactions NBONDS: found 8449 intra-atom interactions NBONDS: found 8448 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8173.855 E(kin)=4066.177 temperature=2014.962 | | Etotal =4107.678 grad(E)=159.511 E(BOND)=1222.813 E(ANGL)=1628.348 | | E(DIHE)=0.000 E(IMPR)=485.626 E(VDW )=195.957 E(CDIH)=36.411 | | E(NOE )=493.563 E(PLAN)=44.959 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00748 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8452 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8194.954 E(kin)=4066.177 temperature=2014.962 | | Etotal =4128.777 grad(E)=159.512 E(BOND)=1222.813 E(ANGL)=1628.348 | | E(DIHE)=0.000 E(IMPR)=485.626 E(VDW )=217.057 E(CDIH)=36.411 | | E(NOE )=493.563 E(PLAN)=44.959 | ------------------------------------------------------------------------------- NBONDS: found 8460 intra-atom interactions NBONDS: found 8461 intra-atom interactions NBONDS: found 8452 intra-atom interactions NBONDS: found 8396 intra-atom interactions NBONDS: found 8394 intra-atom interactions NBONDS: found 8356 intra-atom interactions NBONDS: found 8323 intra-atom interactions NBONDS: found 8307 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7902.192 E(kin)=4006.785 temperature=1985.530 | | Etotal =3895.406 grad(E)=149.334 E(BOND)=1069.349 E(ANGL)=1603.028 | | E(DIHE)=0.000 E(IMPR)=566.250 E(VDW )=181.257 E(CDIH)=27.678 | | E(NOE )=416.430 E(PLAN)=31.414 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01822 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8312 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7921.377 E(kin)=4006.785 temperature=1985.530 | | Etotal =3914.592 grad(E)=149.336 E(BOND)=1069.349 E(ANGL)=1603.028 | | E(DIHE)=0.000 E(IMPR)=566.250 E(VDW )=200.442 E(CDIH)=27.678 | | E(NOE )=416.430 E(PLAN)=31.414 | ------------------------------------------------------------------------------- NBONDS: found 8328 intra-atom interactions NBONDS: found 8340 intra-atom interactions NBONDS: found 8338 intra-atom interactions NBONDS: found 8371 intra-atom interactions NBONDS: found 8423 intra-atom interactions NBONDS: found 8409 intra-atom interactions NBONDS: found 8395 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7514.069 E(kin)=3993.670 temperature=1979.031 | | Etotal =3520.399 grad(E)=151.907 E(BOND)=1028.349 E(ANGL)=1488.495 | | E(DIHE)=0.000 E(IMPR)=444.057 E(VDW )=138.855 E(CDIH)=21.467 | | E(NOE )=373.147 E(PLAN)=26.030 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04160 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8401 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7528.125 E(kin)=3993.670 temperature=1979.031 | | Etotal =3534.455 grad(E)=151.909 E(BOND)=1028.349 E(ANGL)=1488.495 | | E(DIHE)=0.000 E(IMPR)=444.057 E(VDW )=152.911 E(CDIH)=21.467 | | E(NOE )=373.147 E(PLAN)=26.030 | ------------------------------------------------------------------------------- NBONDS: found 8397 intra-atom interactions NBONDS: found 8381 intra-atom interactions NBONDS: found 8390 intra-atom interactions NBONDS: found 8337 intra-atom interactions NBONDS: found 8303 intra-atom interactions NBONDS: found 8297 intra-atom interactions NBONDS: found 8338 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7319.831 E(kin)=3834.120 temperature=1899.968 | | Etotal =3485.710 grad(E)=154.812 E(BOND)=1041.701 E(ANGL)=1535.376 | | E(DIHE)=0.000 E(IMPR)=449.688 E(VDW )=140.264 E(CDIH)=16.894 | | E(NOE )=289.702 E(PLAN)=12.085 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02701 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8311 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7334.036 E(kin)=3834.120 temperature=1899.968 | | Etotal =3499.916 grad(E)=154.814 E(BOND)=1041.701 E(ANGL)=1535.376 | | E(DIHE)=0.000 E(IMPR)=449.688 E(VDW )=154.470 E(CDIH)=16.894 | | E(NOE )=289.702 E(PLAN)=12.085 | ------------------------------------------------------------------------------- NBONDS: found 8277 intra-atom interactions NBONDS: found 8271 intra-atom interactions NBONDS: found 8216 intra-atom interactions NBONDS: found 8206 intra-atom interactions NBONDS: found 8187 intra-atom interactions NBONDS: found 8268 intra-atom interactions NBONDS: found 8283 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7125.692 E(kin)=3659.637 temperature=1813.504 | | Etotal =3466.055 grad(E)=142.764 E(BOND)=991.013 E(ANGL)=1362.090 | | E(DIHE)=0.000 E(IMPR)=472.030 E(VDW )=159.834 E(CDIH)=8.857 | | E(NOE )=446.445 E(PLAN)=25.786 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00750 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8300 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7142.036 E(kin)=3659.637 temperature=1813.504 | | Etotal =3482.399 grad(E)=142.767 E(BOND)=991.013 E(ANGL)=1362.090 | | E(DIHE)=0.000 E(IMPR)=472.030 E(VDW )=176.178 E(CDIH)=8.857 | | E(NOE )=446.445 E(PLAN)=25.786 | ------------------------------------------------------------------------------- NBONDS: found 8325 intra-atom interactions NBONDS: found 8345 intra-atom interactions NBONDS: found 8278 intra-atom interactions NBONDS: found 8298 intra-atom interactions NBONDS: found 8247 intra-atom interactions NBONDS: found 8200 intra-atom interactions NBONDS: found 8170 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6992.310 E(kin)=3534.805 temperature=1751.644 | | Etotal =3457.505 grad(E)=142.121 E(BOND)=1042.170 E(ANGL)=1455.790 | | E(DIHE)=0.000 E(IMPR)=419.524 E(VDW )=166.900 E(CDIH)=12.269 | | E(NOE )=327.576 E(PLAN)=33.275 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00094 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8138 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7009.247 E(kin)=3534.805 temperature=1751.644 | | Etotal =3474.442 grad(E)=142.126 E(BOND)=1042.170 E(ANGL)=1455.790 | | E(DIHE)=0.000 E(IMPR)=419.524 E(VDW )=183.837 E(CDIH)=12.269 | | E(NOE )=327.576 E(PLAN)=33.275 | ------------------------------------------------------------------------------- NBONDS: found 8134 intra-atom interactions NBONDS: found 8135 intra-atom interactions NBONDS: found 8115 intra-atom interactions NBONDS: found 8150 intra-atom interactions NBONDS: found 8203 intra-atom interactions NBONDS: found 8194 intra-atom interactions NBONDS: found 8151 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7027.165 E(kin)=3597.815 temperature=1782.868 | | Etotal =3429.350 grad(E)=142.162 E(BOND)=921.099 E(ANGL)=1458.886 | | E(DIHE)=0.000 E(IMPR)=495.913 E(VDW )=171.719 E(CDIH)=29.171 | | E(NOE )=299.560 E(PLAN)=53.002 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04875 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8151 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7044.340 E(kin)=3597.815 temperature=1782.868 | | Etotal =3446.525 grad(E)=142.167 E(BOND)=921.099 E(ANGL)=1458.886 | | E(DIHE)=0.000 E(IMPR)=495.913 E(VDW )=188.894 E(CDIH)=29.171 | | E(NOE )=299.560 E(PLAN)=53.002 | ------------------------------------------------------------------------------- NBONDS: found 8153 intra-atom interactions NBONDS: found 8181 intra-atom interactions NBONDS: found 8138 intra-atom interactions NBONDS: found 8116 intra-atom interactions NBONDS: found 8087 intra-atom interactions NBONDS: found 8031 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6870.852 E(kin)=3330.809 temperature=1650.556 | | Etotal =3540.044 grad(E)=148.912 E(BOND)=1038.209 E(ANGL)=1473.399 | | E(DIHE)=0.000 E(IMPR)=447.765 E(VDW )=135.906 E(CDIH)=43.933 | | E(NOE )=367.280 E(PLAN)=33.551 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00034 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8013 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6883.707 E(kin)=3330.809 temperature=1650.556 | | Etotal =3552.898 grad(E)=148.914 E(BOND)=1038.209 E(ANGL)=1473.399 | | E(DIHE)=0.000 E(IMPR)=447.765 E(VDW )=148.761 E(CDIH)=43.933 | | E(NOE )=367.280 E(PLAN)=33.551 | ------------------------------------------------------------------------------- NBONDS: found 7958 intra-atom interactions NBONDS: found 7874 intra-atom interactions NBONDS: found 7848 intra-atom interactions NBONDS: found 7830 intra-atom interactions NBONDS: found 7774 intra-atom interactions NBONDS: found 7734 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6529.571 E(kin)=3146.383 temperature=1559.165 | | Etotal =3383.188 grad(E)=146.902 E(BOND)=1017.777 E(ANGL)=1415.348 | | E(DIHE)=0.000 E(IMPR)=452.738 E(VDW )=94.035 E(CDIH)=7.034 | | E(NOE )=367.489 E(PLAN)=28.767 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974478 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7740 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6538.037 E(kin)=3146.383 temperature=1559.165 | | Etotal =3391.654 grad(E)=146.904 E(BOND)=1017.777 E(ANGL)=1415.348 | | E(DIHE)=0.000 E(IMPR)=452.738 E(VDW )=102.502 E(CDIH)=7.034 | | E(NOE )=367.489 E(PLAN)=28.767 | ------------------------------------------------------------------------------- NBONDS: found 7720 intra-atom interactions NBONDS: found 7718 intra-atom interactions NBONDS: found 7768 intra-atom interactions NBONDS: found 7759 intra-atom interactions NBONDS: found 7808 intra-atom interactions NBONDS: found 7831 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6309.817 E(kin)=3227.314 temperature=1599.270 | | Etotal =3082.503 grad(E)=138.805 E(BOND)=934.182 E(ANGL)=1214.420 | | E(DIHE)=0.000 E(IMPR)=409.297 E(VDW )=175.787 E(CDIH)=25.312 | | E(NOE )=304.141 E(PLAN)=19.364 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03179 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7833 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6327.288 E(kin)=3227.314 temperature=1599.270 | | Etotal =3099.974 grad(E)=138.811 E(BOND)=934.182 E(ANGL)=1214.420 | | E(DIHE)=0.000 E(IMPR)=409.297 E(VDW )=193.258 E(CDIH)=25.312 | | E(NOE )=304.141 E(PLAN)=19.364 | ------------------------------------------------------------------------------- NBONDS: found 7821 intra-atom interactions NBONDS: found 7761 intra-atom interactions NBONDS: found 7764 intra-atom interactions NBONDS: found 7784 intra-atom interactions NBONDS: found 7771 intra-atom interactions NBONDS: found 7755 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6269.265 E(kin)=3165.163 temperature=1568.471 | | Etotal =3104.102 grad(E)=133.747 E(BOND)=914.260 E(ANGL)=1250.060 | | E(DIHE)=0.000 E(IMPR)=378.277 E(VDW )=201.346 E(CDIH)=23.056 | | E(NOE )=312.860 E(PLAN)=24.242 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04565 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7730 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6289.780 E(kin)=3165.163 temperature=1568.471 | | Etotal =3124.617 grad(E)=133.746 E(BOND)=914.260 E(ANGL)=1250.060 | | E(DIHE)=0.000 E(IMPR)=378.277 E(VDW )=221.862 E(CDIH)=23.056 | | E(NOE )=312.860 E(PLAN)=24.242 | ------------------------------------------------------------------------------- NBONDS: found 7745 intra-atom interactions NBONDS: found 7760 intra-atom interactions NBONDS: found 7762 intra-atom interactions NBONDS: found 7792 intra-atom interactions NBONDS: found 7777 intra-atom interactions NBONDS: found 7800 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5973.152 E(kin)=2972.571 temperature=1473.034 | | Etotal =3000.581 grad(E)=131.106 E(BOND)=880.428 E(ANGL)=1240.025 | | E(DIHE)=0.000 E(IMPR)=381.324 E(VDW )=154.631 E(CDIH)=10.598 | | E(NOE )=301.913 E(PLAN)=31.662 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01589 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7732 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5987.864 E(kin)=2972.571 temperature=1473.034 | | Etotal =3015.293 grad(E)=131.108 E(BOND)=880.428 E(ANGL)=1240.025 | | E(DIHE)=0.000 E(IMPR)=381.324 E(VDW )=169.343 E(CDIH)=10.598 | | E(NOE )=301.913 E(PLAN)=31.662 | ------------------------------------------------------------------------------- NBONDS: found 7677 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7659 intra-atom interactions NBONDS: found 7655 intra-atom interactions NBONDS: found 7651 intra-atom interactions NBONDS: found 7666 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5711.853 E(kin)=2780.234 temperature=1377.722 | | Etotal =2931.619 grad(E)=132.701 E(BOND)=849.348 E(ANGL)=1212.951 | | E(DIHE)=0.000 E(IMPR)=353.886 E(VDW )=157.549 E(CDIH)=21.292 | | E(NOE )=311.122 E(PLAN)=25.472 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984087 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7671 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5726.289 E(kin)=2780.234 temperature=1377.722 | | Etotal =2946.056 grad(E)=132.703 E(BOND)=849.348 E(ANGL)=1212.951 | | E(DIHE)=0.000 E(IMPR)=353.886 E(VDW )=171.986 E(CDIH)=21.292 | | E(NOE )=311.122 E(PLAN)=25.472 | ------------------------------------------------------------------------------- NBONDS: found 7639 intra-atom interactions NBONDS: found 7687 intra-atom interactions NBONDS: found 7766 intra-atom interactions NBONDS: found 7765 intra-atom interactions NBONDS: found 7734 intra-atom interactions NBONDS: found 7723 intra-atom interactions NBONDS: found 7711 intra-atom interactions NBONDS: found 7744 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5570.560 E(kin)=2725.027 temperature=1350.365 | | Etotal =2845.533 grad(E)=129.991 E(BOND)=781.569 E(ANGL)=1205.924 | | E(DIHE)=0.000 E(IMPR)=315.932 E(VDW )=178.111 E(CDIH)=19.089 | | E(NOE )=319.938 E(PLAN)=24.970 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00027 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7728 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5586.818 E(kin)=2725.027 temperature=1350.365 | | Etotal =2861.791 grad(E)=129.999 E(BOND)=781.569 E(ANGL)=1205.924 | | E(DIHE)=0.000 E(IMPR)=315.932 E(VDW )=194.369 E(CDIH)=19.089 | | E(NOE )=319.938 E(PLAN)=24.970 | ------------------------------------------------------------------------------- NBONDS: found 7704 intra-atom interactions NBONDS: found 7723 intra-atom interactions NBONDS: found 7726 intra-atom interactions NBONDS: found 7732 intra-atom interactions NBONDS: found 7715 intra-atom interactions NBONDS: found 7698 intra-atom interactions NBONDS: found 7681 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5339.948 E(kin)=2639.507 temperature=1307.986 | | Etotal =2700.441 grad(E)=128.588 E(BOND)=810.636 E(ANGL)=1063.633 | | E(DIHE)=0.000 E(IMPR)=341.975 E(VDW )=150.588 E(CDIH)=23.208 | | E(NOE )=287.694 E(PLAN)=22.708 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00614 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7683 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5353.589 E(kin)=2639.507 temperature=1307.986 | | Etotal =2714.082 grad(E)=128.593 E(BOND)=810.636 E(ANGL)=1063.633 | | E(DIHE)=0.000 E(IMPR)=341.975 E(VDW )=164.229 E(CDIH)=23.208 | | E(NOE )=287.694 E(PLAN)=22.708 | ------------------------------------------------------------------------------- NBONDS: found 7692 intra-atom interactions NBONDS: found 7710 intra-atom interactions NBONDS: found 7749 intra-atom interactions NBONDS: found 7711 intra-atom interactions NBONDS: found 7687 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5158.512 E(kin)=2451.848 temperature=1214.994 | | Etotal =2706.664 grad(E)=129.129 E(BOND)=762.348 E(ANGL)=1041.941 | | E(DIHE)=0.000 E(IMPR)=376.247 E(VDW )=178.660 E(CDIH)=18.345 | | E(NOE )=295.960 E(PLAN)=33.165 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.971995 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7717 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5175.000 E(kin)=2451.848 temperature=1214.994 | | Etotal =2723.152 grad(E)=129.130 E(BOND)=762.348 E(ANGL)=1041.941 | | E(DIHE)=0.000 E(IMPR)=376.247 E(VDW )=195.148 E(CDIH)=18.345 | | E(NOE )=295.960 E(PLAN)=33.165 | ------------------------------------------------------------------------------- NBONDS: found 7721 intra-atom interactions NBONDS: found 7708 intra-atom interactions NBONDS: found 7710 intra-atom interactions NBONDS: found 7681 intra-atom interactions NBONDS: found 7712 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4989.444 E(kin)=2395.806 temperature=1187.223 | | Etotal =2593.638 grad(E)=127.153 E(BOND)=743.860 E(ANGL)=1097.906 | | E(DIHE)=0.000 E(IMPR)=310.862 E(VDW )=163.117 E(CDIH)=24.334 | | E(NOE )=222.340 E(PLAN)=31.218 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989352 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7730 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5003.907 E(kin)=2395.806 temperature=1187.223 | | Etotal =2608.101 grad(E)=127.157 E(BOND)=743.860 E(ANGL)=1097.906 | | E(DIHE)=0.000 E(IMPR)=310.862 E(VDW )=177.580 E(CDIH)=24.334 | | E(NOE )=222.340 E(PLAN)=31.218 | ------------------------------------------------------------------------------- NBONDS: found 7808 intra-atom interactions NBONDS: found 7811 intra-atom interactions NBONDS: found 7793 intra-atom interactions NBONDS: found 7844 intra-atom interactions NBONDS: found 7827 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4765.075 E(kin)=2292.712 temperature=1136.135 | | Etotal =2472.363 grad(E)=123.320 E(BOND)=730.515 E(ANGL)=971.491 | | E(DIHE)=0.000 E(IMPR)=294.351 E(VDW )=170.162 E(CDIH)=4.887 | | E(NOE )=276.770 E(PLAN)=24.187 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987944 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7832 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4779.799 E(kin)=2292.712 temperature=1136.135 | | Etotal =2487.087 grad(E)=123.325 E(BOND)=730.515 E(ANGL)=971.491 | | E(DIHE)=0.000 E(IMPR)=294.351 E(VDW )=184.886 E(CDIH)=4.887 | | E(NOE )=276.770 E(PLAN)=24.187 | ------------------------------------------------------------------------------- NBONDS: found 7893 intra-atom interactions NBONDS: found 7935 intra-atom interactions NBONDS: found 7893 intra-atom interactions NBONDS: found 7905 intra-atom interactions NBONDS: found 7857 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4531.063 E(kin)=2241.027 temperature=1110.523 | | Etotal =2290.035 grad(E)=117.619 E(BOND)=646.619 E(ANGL)=965.149 | | E(DIHE)=0.000 E(IMPR)=290.288 E(VDW )=147.001 E(CDIH)=11.903 | | E(NOE )=198.945 E(PLAN)=30.131 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00957 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7837 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4543.817 E(kin)=2241.027 temperature=1110.523 | | Etotal =2302.789 grad(E)=117.621 E(BOND)=646.619 E(ANGL)=965.149 | | E(DIHE)=0.000 E(IMPR)=290.288 E(VDW )=159.755 E(CDIH)=11.903 | | E(NOE )=198.945 E(PLAN)=30.131 | ------------------------------------------------------------------------------- NBONDS: found 7802 intra-atom interactions NBONDS: found 7793 intra-atom interactions NBONDS: found 7811 intra-atom interactions NBONDS: found 7813 intra-atom interactions NBONDS: found 7813 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4398.340 E(kin)=2138.058 temperature=1059.497 | | Etotal =2260.282 grad(E)=114.873 E(BOND)=601.399 E(ANGL)=1022.174 | | E(DIHE)=0.000 E(IMPR)=274.475 E(VDW )=144.827 E(CDIH)=18.833 | | E(NOE )=178.506 E(PLAN)=20.069 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00905 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7817 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4409.732 E(kin)=2138.058 temperature=1059.497 | | Etotal =2271.675 grad(E)=114.882 E(BOND)=601.399 E(ANGL)=1022.174 | | E(DIHE)=0.000 E(IMPR)=274.475 E(VDW )=156.220 E(CDIH)=18.833 | | E(NOE )=178.506 E(PLAN)=20.069 | ------------------------------------------------------------------------------- NBONDS: found 7785 intra-atom interactions NBONDS: found 7782 intra-atom interactions NBONDS: found 7779 intra-atom interactions NBONDS: found 7750 intra-atom interactions NBONDS: found 7743 intra-atom interactions NBONDS: found 7759 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4177.000 E(kin)=1956.676 temperature=969.615 | | Etotal =2220.323 grad(E)=115.138 E(BOND)=633.148 E(ANGL)=913.811 | | E(DIHE)=0.000 E(IMPR)=303.970 E(VDW )=127.642 E(CDIH)=15.282 | | E(NOE )=202.442 E(PLAN)=24.027 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969615 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7766 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4186.706 E(kin)=1956.676 temperature=969.615 | | Etotal =2230.029 grad(E)=115.144 E(BOND)=633.148 E(ANGL)=913.811 | | E(DIHE)=0.000 E(IMPR)=303.970 E(VDW )=137.348 E(CDIH)=15.282 | | E(NOE )=202.442 E(PLAN)=24.027 | ------------------------------------------------------------------------------- NBONDS: found 7796 intra-atom interactions NBONDS: found 7778 intra-atom interactions NBONDS: found 7760 intra-atom interactions NBONDS: found 7751 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4034.663 E(kin)=1932.812 temperature=957.790 | | Etotal =2101.850 grad(E)=109.986 E(BOND)=586.693 E(ANGL)=870.069 | | E(DIHE)=0.000 E(IMPR)=275.311 E(VDW )=149.820 E(CDIH)=14.520 | | E(NOE )=180.620 E(PLAN)=24.817 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00820 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7748 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4046.693 E(kin)=1932.812 temperature=957.790 | | Etotal =2113.881 grad(E)=109.992 E(BOND)=586.693 E(ANGL)=870.069 | | E(DIHE)=0.000 E(IMPR)=275.311 E(VDW )=161.850 E(CDIH)=14.520 | | E(NOE )=180.620 E(PLAN)=24.817 | ------------------------------------------------------------------------------- NBONDS: found 7768 intra-atom interactions NBONDS: found 7801 intra-atom interactions NBONDS: found 7782 intra-atom interactions NBONDS: found 7794 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3870.549 E(kin)=1906.819 temperature=944.909 | | Etotal =1963.730 grad(E)=107.603 E(BOND)=493.020 E(ANGL)=842.390 | | E(DIHE)=0.000 E(IMPR)=241.349 E(VDW )=183.698 E(CDIH)=7.405 | | E(NOE )=173.195 E(PLAN)=22.672 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04990 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7806 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3885.011 E(kin)=1906.819 temperature=944.909 | | Etotal =1978.192 grad(E)=107.604 E(BOND)=493.020 E(ANGL)=842.390 | | E(DIHE)=0.000 E(IMPR)=241.349 E(VDW )=198.160 E(CDIH)=7.405 | | E(NOE )=173.195 E(PLAN)=22.672 | ------------------------------------------------------------------------------- NBONDS: found 7812 intra-atom interactions NBONDS: found 7831 intra-atom interactions NBONDS: found 7868 intra-atom interactions NBONDS: found 7859 intra-atom interactions NBONDS: found 7851 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3648.011 E(kin)=1721.188 temperature=852.921 | | Etotal =1926.823 grad(E)=106.735 E(BOND)=536.932 E(ANGL)=763.890 | | E(DIHE)=0.000 E(IMPR)=257.380 E(VDW )=181.710 E(CDIH)=6.651 | | E(NOE )=159.420 E(PLAN)=20.839 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00344 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7851 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3663.050 E(kin)=1721.188 temperature=852.921 | | Etotal =1941.862 grad(E)=106.747 E(BOND)=536.932 E(ANGL)=763.890 | | E(DIHE)=0.000 E(IMPR)=257.380 E(VDW )=196.749 E(CDIH)=6.651 | | E(NOE )=159.420 E(PLAN)=20.839 | ------------------------------------------------------------------------------- NBONDS: found 7822 intra-atom interactions NBONDS: found 7766 intra-atom interactions NBONDS: found 7752 intra-atom interactions NBONDS: found 7742 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3445.419 E(kin)=1574.905 temperature=780.431 | | Etotal =1870.515 grad(E)=100.961 E(BOND)=480.927 E(ANGL)=825.156 | | E(DIHE)=0.000 E(IMPR)=206.024 E(VDW )=153.690 E(CDIH)=18.776 | | E(NOE )=167.516 E(PLAN)=18.425 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975539 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7761 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3457.434 E(kin)=1574.905 temperature=780.431 | | Etotal =1882.530 grad(E)=100.983 E(BOND)=480.927 E(ANGL)=825.156 | | E(DIHE)=0.000 E(IMPR)=206.024 E(VDW )=165.705 E(CDIH)=18.776 | | E(NOE )=167.516 E(PLAN)=18.425 | ------------------------------------------------------------------------------- NBONDS: found 7743 intra-atom interactions NBONDS: found 7786 intra-atom interactions NBONDS: found 7863 intra-atom interactions NBONDS: found 7917 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3240.970 E(kin)=1623.197 temperature=804.362 | | Etotal =1617.773 grad(E)=96.646 E(BOND)=439.010 E(ANGL)=628.173 | | E(DIHE)=0.000 E(IMPR)=224.503 E(VDW )=150.975 E(CDIH)=10.599 | | E(NOE )=146.825 E(PLAN)=17.689 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.07248 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7945 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3251.651 E(kin)=1623.197 temperature=804.362 | | Etotal =1628.454 grad(E)=96.651 E(BOND)=439.010 E(ANGL)=628.173 | | E(DIHE)=0.000 E(IMPR)=224.503 E(VDW )=161.656 E(CDIH)=10.599 | | E(NOE )=146.825 E(PLAN)=17.689 | ------------------------------------------------------------------------------- NBONDS: found 7943 intra-atom interactions NBONDS: found 7916 intra-atom interactions NBONDS: found 7897 intra-atom interactions NBONDS: found 7897 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3050.143 E(kin)=1420.818 temperature=704.075 | | Etotal =1629.324 grad(E)=97.689 E(BOND)=425.431 E(ANGL)=671.044 | | E(DIHE)=0.000 E(IMPR)=185.608 E(VDW )=162.247 E(CDIH)=5.173 | | E(NOE )=154.752 E(PLAN)=25.070 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00582 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7917 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3061.806 E(kin)=1420.818 temperature=704.075 | | Etotal =1640.987 grad(E)=97.679 E(BOND)=425.431 E(ANGL)=671.044 | | E(DIHE)=0.000 E(IMPR)=185.608 E(VDW )=173.910 E(CDIH)=5.173 | | E(NOE )=154.752 E(PLAN)=25.070 | ------------------------------------------------------------------------------- NBONDS: found 7865 intra-atom interactions NBONDS: found 7875 intra-atom interactions NBONDS: found 7863 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2912.681 E(kin)=1289.793 temperature=639.147 | | Etotal =1622.888 grad(E)=92.210 E(BOND)=474.497 E(ANGL)=629.688 | | E(DIHE)=0.000 E(IMPR)=181.910 E(VDW )=175.493 E(CDIH)=10.032 | | E(NOE )=129.460 E(PLAN)=21.808 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983303 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7843 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2925.238 E(kin)=1289.793 temperature=639.147 | | Etotal =1635.444 grad(E)=92.213 E(BOND)=474.497 E(ANGL)=629.688 | | E(DIHE)=0.000 E(IMPR)=181.910 E(VDW )=188.050 E(CDIH)=10.032 | | E(NOE )=129.460 E(PLAN)=21.808 | ------------------------------------------------------------------------------- NBONDS: found 7827 intra-atom interactions NBONDS: found 7884 intra-atom interactions NBONDS: found 7880 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2720.433 E(kin)=1198.452 temperature=593.883 | | Etotal =1521.981 grad(E)=92.482 E(BOND)=395.048 E(ANGL)=610.728 | | E(DIHE)=0.000 E(IMPR)=193.255 E(VDW )=177.704 E(CDIH)=6.115 | | E(NOE )=117.950 E(PLAN)=21.180 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989806 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7883 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2733.718 E(kin)=1198.452 temperature=593.883 | | Etotal =1535.266 grad(E)=92.494 E(BOND)=395.048 E(ANGL)=610.728 | | E(DIHE)=0.000 E(IMPR)=193.255 E(VDW )=190.988 E(CDIH)=6.115 | | E(NOE )=117.950 E(PLAN)=21.180 | ------------------------------------------------------------------------------- NBONDS: found 7847 intra-atom interactions NBONDS: found 7842 intra-atom interactions NBONDS: found 7811 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2549.174 E(kin)=1117.590 temperature=553.813 | | Etotal =1431.584 grad(E)=85.860 E(BOND)=343.762 E(ANGL)=589.083 | | E(DIHE)=0.000 E(IMPR)=147.899 E(VDW )=186.912 E(CDIH)=6.325 | | E(NOE )=135.983 E(PLAN)=21.620 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00693 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7808 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2563.272 E(kin)=1117.590 temperature=553.813 | | Etotal =1445.681 grad(E)=85.863 E(BOND)=343.762 E(ANGL)=589.083 | | E(DIHE)=0.000 E(IMPR)=147.899 E(VDW )=201.009 E(CDIH)=6.325 | | E(NOE )=135.983 E(PLAN)=21.620 | ------------------------------------------------------------------------------- NBONDS: found 7786 intra-atom interactions NBONDS: found 7822 intra-atom interactions NBONDS: found 7808 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2380.912 E(kin)=1042.866 temperature=516.784 | | Etotal =1338.046 grad(E)=81.775 E(BOND)=330.136 E(ANGL)=554.810 | | E(DIHE)=0.000 E(IMPR)=152.318 E(VDW )=172.974 E(CDIH)=8.355 | | E(NOE )=97.226 E(PLAN)=22.227 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03357 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7808 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2393.827 E(kin)=1042.866 temperature=516.784 | | Etotal =1350.961 grad(E)=81.778 E(BOND)=330.136 E(ANGL)=554.810 | | E(DIHE)=0.000 E(IMPR)=152.318 E(VDW )=185.889 E(CDIH)=8.355 | | E(NOE )=97.226 E(PLAN)=22.227 | ------------------------------------------------------------------------------- NBONDS: found 7834 intra-atom interactions NBONDS: found 7844 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2186.938 E(kin)=905.736 temperature=448.830 | | Etotal =1281.202 grad(E)=78.370 E(BOND)=309.473 E(ANGL)=498.111 | | E(DIHE)=0.000 E(IMPR)=135.212 E(VDW )=211.028 E(CDIH)=4.473 | | E(NOE )=100.663 E(PLAN)=22.242 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997400 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7861 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2202.103 E(kin)=905.736 temperature=448.830 | | Etotal =1296.367 grad(E)=78.394 E(BOND)=309.473 E(ANGL)=498.111 | | E(DIHE)=0.000 E(IMPR)=135.212 E(VDW )=226.193 E(CDIH)=4.473 | | E(NOE )=100.663 E(PLAN)=22.242 | ------------------------------------------------------------------------------- NBONDS: found 7860 intra-atom interactions NBONDS: found 7771 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1982.781 E(kin)=808.815 temperature=400.802 | | Etotal =1173.966 grad(E)=74.114 E(BOND)=270.627 E(ANGL)=461.665 | | E(DIHE)=0.000 E(IMPR)=127.423 E(VDW )=186.164 E(CDIH)=4.206 | | E(NOE )=108.292 E(PLAN)=15.589 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00200 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7740 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1995.877 E(kin)=808.815 temperature=400.802 | | Etotal =1187.062 grad(E)=74.116 E(BOND)=270.627 E(ANGL)=461.665 | | E(DIHE)=0.000 E(IMPR)=127.423 E(VDW )=199.261 E(CDIH)=4.206 | | E(NOE )=108.292 E(PLAN)=15.589 | ------------------------------------------------------------------------------- NBONDS: found 7698 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1775.053 E(kin)=737.095 temperature=365.261 | | Etotal =1037.958 grad(E)=70.294 E(BOND)=215.098 E(ANGL)=400.865 | | E(DIHE)=0.000 E(IMPR)=123.334 E(VDW )=161.980 E(CDIH)=3.853 | | E(NOE )=117.159 E(PLAN)=15.669 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04360 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7699 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1786.143 E(kin)=737.095 temperature=365.261 | | Etotal =1049.048 grad(E)=70.300 E(BOND)=215.098 E(ANGL)=400.865 | | E(DIHE)=0.000 E(IMPR)=123.334 E(VDW )=173.070 E(CDIH)=3.853 | | E(NOE )=117.159 E(PLAN)=15.669 | ------------------------------------------------------------------------------- NBONDS: found 7719 intra-atom interactions NBONDS: found 7717 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1588.031 E(kin)=632.454 temperature=313.407 | | Etotal =955.577 grad(E)=62.736 E(BOND)=200.879 E(ANGL)=345.702 | | E(DIHE)=0.000 E(IMPR)=95.756 E(VDW )=179.726 E(CDIH)=4.208 | | E(NOE )=112.116 E(PLAN)=17.191 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 -0.00001 0.00001 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04469 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =457.437 grad(E)=9.230 E(BOND)=16.711 E(ANGL)=136.223 | | E(DIHE)=0.000 E(IMPR)=29.486 E(VDW )=167.421 E(CDIH)=1.889 | | E(NOE )=89.376 E(PLAN)=16.330 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =413.683 grad(E)=3.807 E(BOND)=10.303 E(ANGL)=116.665 | | E(DIHE)=0.000 E(IMPR)=23.749 E(VDW )=166.007 E(CDIH)=2.281 | | E(NOE )=79.596 E(PLAN)=15.083 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =400.151 grad(E)=3.154 E(BOND)=8.965 E(ANGL)=114.875 | | E(DIHE)=0.000 E(IMPR)=22.635 E(VDW )=162.704 E(CDIH)=2.170 | | E(NOE )=74.752 E(PLAN)=14.050 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =391.830 grad(E)=2.278 E(BOND)=8.378 E(ANGL)=112.748 | | E(DIHE)=0.000 E(IMPR)=20.844 E(VDW )=161.208 E(CDIH)=2.350 | | E(NOE )=73.202 E(PLAN)=13.099 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =386.828 grad(E)=2.196 E(BOND)=7.758 E(ANGL)=110.588 | | E(DIHE)=0.000 E(IMPR)=20.878 E(VDW )=160.026 E(CDIH)=2.530 | | E(NOE )=72.751 E(PLAN)=12.298 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =382.726 grad(E)=2.028 E(BOND)=7.944 E(ANGL)=109.883 | | E(DIHE)=0.000 E(IMPR)=21.230 E(VDW )=158.530 E(CDIH)=2.618 | | E(NOE )=70.664 E(PLAN)=11.857 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =379.825 grad(E)=1.693 E(BOND)=7.646 E(ANGL)=109.056 | | E(DIHE)=0.000 E(IMPR)=20.675 E(VDW )=158.509 E(CDIH)=2.351 | | E(NOE )=69.859 E(PLAN)=11.729 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =377.731 grad(E)=2.215 E(BOND)=7.660 E(ANGL)=108.526 | | E(DIHE)=0.000 E(IMPR)=20.875 E(VDW )=157.510 E(CDIH)=2.342 | | E(NOE )=69.038 E(PLAN)=11.780 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =376.065 grad(E)=1.323 E(BOND)=7.777 E(ANGL)=107.930 | | E(DIHE)=0.000 E(IMPR)=20.364 E(VDW )=157.969 E(CDIH)=2.398 | | E(NOE )=67.678 E(PLAN)=11.950 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =374.610 grad(E)=1.081 E(BOND)=7.590 E(ANGL)=107.367 | | E(DIHE)=0.000 E(IMPR)=19.892 E(VDW )=158.045 E(CDIH)=2.313 | | E(NOE )=67.470 E(PLAN)=11.933 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =373.284 grad(E)=1.188 E(BOND)=7.695 E(ANGL)=107.319 | | E(DIHE)=0.000 E(IMPR)=19.555 E(VDW )=157.475 E(CDIH)=2.405 | | E(NOE )=67.057 E(PLAN)=11.777 | ------------------------------------------------------------------------------- NBONDS: found 7724 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =372.007 grad(E)=1.015 E(BOND)=7.535 E(ANGL)=107.121 | | E(DIHE)=0.000 E(IMPR)=19.555 E(VDW )=156.940 E(CDIH)=2.261 | | E(NOE )=67.089 E(PLAN)=11.506 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =371.006 grad(E)=1.098 E(BOND)=7.441 E(ANGL)=106.370 | | E(DIHE)=0.000 E(IMPR)=19.361 E(VDW )=156.528 E(CDIH)=2.140 | | E(NOE )=67.723 E(PLAN)=11.443 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =369.868 grad(E)=1.351 E(BOND)=7.511 E(ANGL)=106.090 | | E(DIHE)=0.000 E(IMPR)=18.897 E(VDW )=156.754 E(CDIH)=1.950 | | E(NOE )=67.559 E(PLAN)=11.109 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =368.913 grad(E)=0.955 E(BOND)=7.441 E(ANGL)=105.654 | | E(DIHE)=0.000 E(IMPR)=18.494 E(VDW )=156.285 E(CDIH)=1.994 | | E(NOE )=68.123 E(PLAN)=10.922 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =368.054 grad(E)=0.782 E(BOND)=7.477 E(ANGL)=105.382 | | E(DIHE)=0.000 E(IMPR)=18.001 E(VDW )=156.418 E(CDIH)=2.106 | | E(NOE )=67.833 E(PLAN)=10.836 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =367.366 grad(E)=0.853 E(BOND)=7.361 E(ANGL)=104.746 | | E(DIHE)=0.000 E(IMPR)=17.874 E(VDW )=156.100 E(CDIH)=2.254 | | E(NOE )=68.332 E(PLAN)=10.698 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =366.641 grad(E)=0.662 E(BOND)=7.273 E(ANGL)=104.226 | | E(DIHE)=0.000 E(IMPR)=17.768 E(VDW )=155.998 E(CDIH)=2.402 | | E(NOE )=68.491 E(PLAN)=10.483 | ------------------------------------------------------------------------------- NBONDS: found 7738 intra-atom interactions --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =366.027 grad(E)=0.771 E(BOND)=7.193 E(ANGL)=104.188 | | E(DIHE)=0.000 E(IMPR)=17.890 E(VDW )=155.544 E(CDIH)=2.487 | | E(NOE )=68.389 E(PLAN)=10.337 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =365.424 grad(E)=0.624 E(BOND)=7.300 E(ANGL)=103.975 | | E(DIHE)=0.000 E(IMPR)=18.221 E(VDW )=155.147 E(CDIH)=2.396 | | E(NOE )=68.175 E(PLAN)=10.210 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =364.925 grad(E)=0.706 E(BOND)=7.082 E(ANGL)=104.122 | | E(DIHE)=0.000 E(IMPR)=18.296 E(VDW )=155.065 E(CDIH)=2.354 | | E(NOE )=67.847 E(PLAN)=10.159 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =364.490 grad(E)=0.595 E(BOND)=6.998 E(ANGL)=104.189 | | E(DIHE)=0.000 E(IMPR)=18.128 E(VDW )=155.356 E(CDIH)=2.362 | | E(NOE )=67.217 E(PLAN)=10.241 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =364.117 grad(E)=0.636 E(BOND)=6.971 E(ANGL)=103.853 | | E(DIHE)=0.000 E(IMPR)=17.945 E(VDW )=155.577 E(CDIH)=2.315 | | E(NOE )=67.124 E(PLAN)=10.332 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =363.684 grad(E)=0.571 E(BOND)=6.836 E(ANGL)=103.384 | | E(DIHE)=0.000 E(IMPR)=17.824 E(VDW )=155.814 E(CDIH)=2.349 | | E(NOE )=67.096 E(PLAN)=10.381 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.205442E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 117.507 110.500 7.007 6.655 445.032 (A 9 O3' |A 10 P |A 10 O2P ) 113.425 108.300 5.125 2.351 293.791 Number of violations greater 5.000: 2 RMS deviation= 0.709 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.709230 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 2.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.448 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.448378 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.339 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.339 E(NOE)= 11.487 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.762 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.238 E(NOE)= 5.641 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.331 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.331 E(NOE)= 10.960 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 3 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 3 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.268891E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 3.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.218 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.217887 (real) X-PLOR>evaluate ($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 6.83591, angle 103.384, dihedral 0, improper 17.8236, NOE 67.0964, c-dihedral 2.34858, planar 10.3814, VdW 155.814, total 363.684 RMSD: bond 2.054421E-03, angle 0.70923, dihedral 0, improper 0.448378, NOE 2.688906E-02, c-dihedral 0.217887 Violations: bond 0, angle 2, dihedral 0, improper 0, NOE 3, c-dihedral 0 Handedness -1, enantiomer discrimination 33011.4:8050.22 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= 473.1053 s X-PLOR: entry time at 20:09:49 16-Aug-96 X-PLOR: exit time at 20:17:48 16-Aug-96