X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 20:57:32 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=26842.9361572266 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 20:52:42 created by user: COOR>ATOM 1 P GUA 1 11.857 4.498 8.286 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.914 2.373 9.939 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 = 2.5612 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7101 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2116 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3028 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1673 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5133 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5840 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2570 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5199 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1835 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9433 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2958 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9049 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0212 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3706 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2715 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0869 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9405 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7044 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3653 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5972 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 14551 intra-atom interactions NBONDS: found 14610 intra-atom interactions NBONDS: found 14721 intra-atom interactions NBONDS: found 14820 intra-atom interactions NBONDS: found 15001 intra-atom interactions NBONDS: found 15260 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =113991.198 grad(E)=381.552 E(BOND)=15193.137 E(VDW )=8675.477 | | E(CDIH)=4308.803 E(NOE )=85254.489 E(PLAN)=559.292 | ------------------------------------------------------------------------------- NBONDS: found 15343 intra-atom interactions NBONDS: found 15424 intra-atom interactions NBONDS: found 15534 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =64321.199 grad(E)=200.535 E(BOND)=5065.636 E(VDW )=7523.809 | | E(CDIH)=3006.578 E(NOE )=48345.810 E(PLAN)=379.366 | ------------------------------------------------------------------------------- NBONDS: found 15549 intra-atom interactions NBONDS: found 15609 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =47931.925 grad(E)=130.778 E(BOND)=2344.600 E(VDW )=6294.125 | | E(CDIH)=2610.241 E(NOE )=36438.109 E(PLAN)=244.850 | ------------------------------------------------------------------------------- NBONDS: found 15720 intra-atom interactions NBONDS: found 15658 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =38496.991 grad(E)=91.049 E(BOND)=1322.750 E(VDW )=4613.892 | | E(CDIH)=2256.938 E(NOE )=30101.873 E(PLAN)=201.538 | ------------------------------------------------------------------------------- NBONDS: found 15622 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =33756.718 grad(E)=90.479 E(BOND)=1168.874 E(VDW )=4117.315 | | E(CDIH)=2311.520 E(NOE )=25958.319 E(PLAN)=200.690 | ------------------------------------------------------------------------------- NBONDS: found 15613 intra-atom interactions NBONDS: found 15540 intra-atom interactions NBONDS: found 15299 intra-atom interactions NBONDS: found 15520 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =29102.134 grad(E)=90.257 E(BOND)=1136.203 E(VDW )=3644.522 | | E(CDIH)=2139.461 E(NOE )=21983.312 E(PLAN)=198.636 | ------------------------------------------------------------------------------- NBONDS: found 15470 intra-atom interactions NBONDS: found 15458 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =25431.850 grad(E)=56.358 E(BOND)=709.891 E(VDW )=2373.968 | | E(CDIH)=1948.529 E(NOE )=20170.620 E(PLAN)=228.843 | ------------------------------------------------------------------------------- NBONDS: found 15376 intra-atom interactions NBONDS: found 15339 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =23009.148 grad(E)=69.378 E(BOND)=625.129 E(VDW )=1915.624 | | E(CDIH)=1947.181 E(NOE )=18275.767 E(PLAN)=245.447 | ------------------------------------------------------------------------------- NBONDS: found 15307 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =21338.358 grad(E)=34.387 E(BOND)=352.099 E(VDW )=1731.871 | | E(CDIH)=1598.463 E(NOE )=17431.829 E(PLAN)=224.096 | ------------------------------------------------------------------------------- NBONDS: found 15202 intra-atom interactions NBONDS: found 15284 intra-atom interactions NBONDS: found 15240 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =20646.936 grad(E)=49.070 E(BOND)=474.287 E(VDW )=1436.469 | | E(CDIH)=1762.492 E(NOE )=16788.918 E(PLAN)=184.770 | ------------------------------------------------------------------------------- NBONDS: found 15251 intra-atom interactions NBONDS: found 15288 intra-atom interactions NBONDS: found 15219 intra-atom interactions NBONDS: found 15280 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =20196.869 grad(E)=36.724 E(BOND)=389.966 E(VDW )=1364.567 | | E(CDIH)=1735.775 E(NOE )=16535.852 E(PLAN)=170.709 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =20132.610 grad(E)=33.561 E(BOND)=393.564 E(VDW )=1359.161 | | E(CDIH)=1704.370 E(NOE )=16506.210 E(PLAN)=169.306 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =20435.694 grad(E)=63.064 E(BOND)=393.579 E(VDW )=1359.155 | | E(CDIH)=2007.484 E(NOE )=16506.172 E(PLAN)=169.304 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =20132.546 grad(E)=33.560 E(BOND)=393.579 E(VDW )=1359.155 | | E(CDIH)=1704.335 E(NOE )=16506.172 E(PLAN)=169.304 | ------------------------------------------------------------------------------- %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 15284 intra-atom interactions NBONDS: found 15175 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =119440.047 grad(E)=385.882 E(BOND)=15288.256 E(ANGL)=76273.146 | | E(VDW )=2902.666 E(CDIH)=3251.266 E(NOE )=21387.361 E(PLAN)=337.353 | ------------------------------------------------------------------------------- NBONDS: found 15105 intra-atom interactions NBONDS: found 15071 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =83873.661 grad(E)=207.903 E(BOND)=5247.228 E(ANGL)=45471.129 | | E(VDW )=2886.859 E(CDIH)=3726.810 E(NOE )=26117.359 E(PLAN)=424.276 | ------------------------------------------------------------------------------- NBONDS: found 15032 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =71725.464 grad(E)=134.733 E(BOND)=3790.945 E(ANGL)=32535.028 | | E(VDW )=3009.071 E(CDIH)=3943.260 E(NOE )=27972.751 E(PLAN)=474.409 | ------------------------------------------------------------------------------- NBONDS: found 14962 intra-atom interactions NBONDS: found 14889 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =65078.289 grad(E)=91.223 E(BOND)=3110.678 E(ANGL)=26641.871 | | E(VDW )=2976.823 E(CDIH)=4064.416 E(NOE )=27761.207 E(PLAN)=523.294 | ------------------------------------------------------------------------------- NBONDS: found 14831 intra-atom interactions NBONDS: found 14731 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =60007.893 grad(E)=105.926 E(BOND)=2938.473 E(ANGL)=22455.098 | | E(VDW )=2912.263 E(CDIH)=4014.423 E(NOE )=27100.156 E(PLAN)=587.480 | ------------------------------------------------------------------------------- NBONDS: found 14668 intra-atom interactions NBONDS: found 14646 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =56011.219 grad(E)=79.132 E(BOND)=2660.256 E(ANGL)=20131.105 | | E(VDW )=2665.530 E(CDIH)=3872.422 E(NOE )=26089.494 E(PLAN)=592.412 | ------------------------------------------------------------------------------- NBONDS: found 14570 intra-atom interactions NBONDS: found 14494 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =52606.129 grad(E)=80.012 E(BOND)=2387.142 E(ANGL)=18171.505 | | E(VDW )=2469.202 E(CDIH)=3776.463 E(NOE )=25217.400 E(PLAN)=584.418 | ------------------------------------------------------------------------------- NBONDS: found 14457 intra-atom interactions NBONDS: found 14379 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =49375.929 grad(E)=77.693 E(BOND)=2286.434 E(ANGL)=16365.451 | | E(VDW )=2423.560 E(CDIH)=3665.518 E(NOE )=24087.954 E(PLAN)=547.012 | ------------------------------------------------------------------------------- NBONDS: found 14333 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =46545.726 grad(E)=81.408 E(BOND)=2294.645 E(ANGL)=14573.014 | | E(VDW )=2413.380 E(CDIH)=3531.258 E(NOE )=23233.758 E(PLAN)=499.671 | ------------------------------------------------------------------------------- NBONDS: found 14262 intra-atom interactions NBONDS: found 14185 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =43998.404 grad(E)=63.533 E(BOND)=1866.231 E(ANGL)=12688.888 | | E(VDW )=2440.776 E(CDIH)=3471.001 E(NOE )=23048.453 E(PLAN)=483.056 | ------------------------------------------------------------------------------- NBONDS: found 14059 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =41788.428 grad(E)=72.416 E(BOND)=2008.853 E(ANGL)=11579.730 | | E(VDW )=2398.414 E(CDIH)=3339.372 E(NOE )=21984.297 E(PLAN)=477.763 | ------------------------------------------------------------------------------- NBONDS: found 13978 intra-atom interactions NBONDS: found 13947 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =39972.179 grad(E)=60.031 E(BOND)=1817.500 E(ANGL)=10738.597 | | E(VDW )=2391.504 E(CDIH)=3281.063 E(NOE )=21265.259 E(PLAN)=478.255 | ------------------------------------------------------------------------------- NBONDS: found 13859 intra-atom interactions NBONDS: found 13803 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =38391.682 grad(E)=59.893 E(BOND)=1682.323 E(ANGL)=9841.731 | | E(VDW )=2208.625 E(CDIH)=3274.231 E(NOE )=20905.006 E(PLAN)=479.765 | ------------------------------------------------------------------------------- NBONDS: found 13755 intra-atom interactions NBONDS: found 13710 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =36878.959 grad(E)=50.879 E(BOND)=1498.217 E(ANGL)=9308.321 | | E(VDW )=2038.155 E(CDIH)=3229.839 E(NOE )=20328.070 E(PLAN)=476.357 | ------------------------------------------------------------------------------- NBONDS: found 13650 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =35202.436 grad(E)=56.007 E(BOND)=1694.791 E(ANGL)=8901.534 | | E(VDW )=1752.580 E(CDIH)=3079.757 E(NOE )=19296.154 E(PLAN)=477.620 | ------------------------------------------------------------------------------- NBONDS: found 13581 intra-atom interactions NBONDS: found 13549 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =33716.444 grad(E)=45.328 E(BOND)=1478.814 E(ANGL)=8826.656 | | E(VDW )=1742.819 E(CDIH)=2897.699 E(NOE )=18282.358 E(PLAN)=488.099 | ------------------------------------------------------------------------------- NBONDS: found 13507 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =32499.802 grad(E)=41.484 E(BOND)=1349.660 E(ANGL)=8744.118 | | E(VDW )=1784.762 E(CDIH)=2885.288 E(NOE )=17244.575 E(PLAN)=491.400 | ------------------------------------------------------------------------------- NBONDS: found 13479 intra-atom interactions NBONDS: found 13416 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =31700.547 grad(E)=37.739 E(BOND)=1243.709 E(ANGL)=8610.819 | | E(VDW )=1794.326 E(CDIH)=2938.431 E(NOE )=16614.877 E(PLAN)=498.385 | ------------------------------------------------------------------------------- NBONDS: found 13379 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =30697.123 grad(E)=42.873 E(BOND)=1275.193 E(ANGL)=8458.923 | | E(VDW )=1695.482 E(CDIH)=2901.901 E(NOE )=15854.892 E(PLAN)=510.732 | ------------------------------------------------------------------------------- NBONDS: found 13344 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29742.358 grad(E)=38.677 E(BOND)=1102.919 E(ANGL)=8378.151 | | E(VDW )=1561.906 E(CDIH)=2882.558 E(NOE )=15302.921 E(PLAN)=513.903 | ------------------------------------------------------------------------------- NBONDS: found 13325 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29028.530 grad(E)=27.436 E(BOND)=1110.225 E(ANGL)=8353.096 | | E(VDW )=1405.951 E(CDIH)=2876.103 E(NOE )=14763.287 E(PLAN)=519.866 | ------------------------------------------------------------------------------- NBONDS: found 13277 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28576.504 grad(E)=23.441 E(BOND)=1104.227 E(ANGL)=8394.660 | | E(VDW )=1302.854 E(CDIH)=2877.438 E(NOE )=14364.601 E(PLAN)=532.724 | ------------------------------------------------------------------------------- NBONDS: found 13179 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =28267.934 grad(E)=19.574 E(BOND)=1085.602 E(ANGL)=8394.162 | | E(VDW )=1275.663 E(CDIH)=2885.701 E(NOE )=14107.190 E(PLAN)=519.616 | ------------------------------------------------------------------------------- NBONDS: found 13106 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27877.789 grad(E)=24.450 E(BOND)=1040.993 E(ANGL)=8247.261 | | E(VDW )=1264.088 E(CDIH)=2906.090 E(NOE )=13929.153 E(PLAN)=490.205 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =27553.717 grad(E)=21.908 E(BOND)=976.531 E(ANGL)=8178.746 | | E(VDW )=1288.129 E(CDIH)=2916.478 E(NOE )=13727.774 E(PLAN)=466.059 | ------------------------------------------------------------------------------- NBONDS: found 13059 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =27280.980 grad(E)=18.867 E(BOND)=950.014 E(ANGL)=8082.447 | | E(VDW )=1256.024 E(CDIH)=2931.926 E(NOE )=13602.242 E(PLAN)=458.327 | ------------------------------------------------------------------------------- NBONDS: found 12963 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =27076.417 grad(E)=20.125 E(BOND)=938.271 E(ANGL)=8018.403 | | E(VDW )=1214.227 E(CDIH)=2933.256 E(NOE )=13519.167 E(PLAN)=453.094 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =26877.767 grad(E)=17.153 E(BOND)=914.584 E(ANGL)=7886.775 | | E(VDW )=1170.897 E(CDIH)=2946.047 E(NOE )=13504.824 E(PLAN)=454.640 | ------------------------------------------------------------------------------- NBONDS: found 12847 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =26696.526 grad(E)=18.787 E(BOND)=884.799 E(ANGL)=7790.286 | | E(VDW )=1113.900 E(CDIH)=2966.584 E(NOE )=13482.330 E(PLAN)=458.628 | ------------------------------------------------------------------------------- NBONDS: found 12755 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26505.361 grad(E)=16.741 E(BOND)=863.637 E(ANGL)=7629.987 | | E(VDW )=1080.841 E(CDIH)=2974.743 E(NOE )=13488.930 E(PLAN)=467.222 | ------------------------------------------------------------------------------- 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= 0.119757134E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : -0.19969 -0.01529 -0.15383 ang. mom. [amu A/ps] : -65676.02952 30759.81769 -37737.73114 kin. ener. [Kcal/mol] : 5.15938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/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 12755 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35946.946 E(kin)=6303.133 temperature=3123.467 | | Etotal =29643.813 grad(E)=86.606 E(BOND)=86.364 E(ANGL)=762.999 | | E(DIHE)=0.000 E(IMPR)=10782.714 E(VDW )=1080.841 E(CDIH)=2974.743 | | E(NOE )=13488.930 E(PLAN)=467.222 | ------------------------------------------------------------------------------- NBONDS: found 12717 intra-atom interactions NBONDS: found 12668 intra-atom interactions NBONDS: found 12594 intra-atom interactions NBONDS: found 12612 intra-atom interactions NBONDS: found 12570 intra-atom interactions NBONDS: found 12549 intra-atom interactions NBONDS: found 12499 intra-atom interactions NBONDS: found 12468 intra-atom interactions NBONDS: found 12439 intra-atom interactions NBONDS: found 12388 intra-atom interactions NBONDS: found 12336 intra-atom interactions NBONDS: found 12297 intra-atom interactions NBONDS: found 12258 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31184.363 E(kin)=7215.613 temperature=3575.639 | | Etotal =23968.750 grad(E)=68.927 E(BOND)=2797.025 E(ANGL)=5176.389 | | E(DIHE)=0.000 E(IMPR)=5921.246 E(VDW )=417.208 E(CDIH)=1705.594 | | E(NOE )=7557.274 E(PLAN)=394.013 | ------------------------------------------------------------------------------- NBONDS: found 12227 intra-atom interactions NBONDS: found 12214 intra-atom interactions NBONDS: found 12202 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12194 intra-atom interactions NBONDS: found 12179 intra-atom interactions NBONDS: found 12169 intra-atom interactions NBONDS: found 12124 intra-atom interactions NBONDS: found 12035 intra-atom interactions NBONDS: found 12042 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11956 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29051.227 E(kin)=6399.933 temperature=3171.436 | | Etotal =22651.293 grad(E)=68.179 E(BOND)=2990.697 E(ANGL)=4895.561 | | E(DIHE)=0.000 E(IMPR)=5742.885 E(VDW )=408.430 E(CDIH)=1531.538 | | E(NOE )=6889.435 E(PLAN)=192.748 | ------------------------------------------------------------------------------- NBONDS: found 11842 intra-atom interactions NBONDS: found 11800 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11680 intra-atom interactions NBONDS: found 11648 intra-atom interactions NBONDS: found 11654 intra-atom interactions NBONDS: found 11658 intra-atom interactions NBONDS: found 11668 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27632.846 E(kin)=6567.816 temperature=3254.629 | | Etotal =21065.030 grad(E)=64.596 E(BOND)=2578.604 E(ANGL)=4597.254 | | E(DIHE)=0.000 E(IMPR)=5452.144 E(VDW )=363.983 E(CDIH)=1325.019 | | E(NOE )=6483.156 E(PLAN)=264.870 | ------------------------------------------------------------------------------- NBONDS: found 11658 intra-atom interactions NBONDS: found 11653 intra-atom interactions NBONDS: found 11627 intra-atom interactions NBONDS: found 11621 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11685 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11659 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11619 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26760.197 E(kin)=6482.344 temperature=3212.274 | | Etotal =20277.853 grad(E)=66.035 E(BOND)=2587.624 E(ANGL)=4733.366 | | E(DIHE)=0.000 E(IMPR)=4985.129 E(VDW )=287.505 E(CDIH)=1277.838 | | E(NOE )=6129.171 E(PLAN)=277.220 | ------------------------------------------------------------------------------- NBONDS: found 11607 intra-atom interactions NBONDS: found 11614 intra-atom interactions NBONDS: found 11632 intra-atom interactions NBONDS: found 11679 intra-atom interactions NBONDS: found 11727 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11730 intra-atom interactions NBONDS: found 11750 intra-atom interactions NBONDS: found 11746 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26508.630 E(kin)=6639.590 temperature=3290.196 | | Etotal =19869.040 grad(E)=69.473 E(BOND)=2429.205 E(ANGL)=4470.120 | | E(DIHE)=0.000 E(IMPR)=5194.958 E(VDW )=407.465 E(CDIH)=1127.420 | | E(NOE )=6007.577 E(PLAN)=232.295 | ------------------------------------------------------------------------------- NBONDS: found 11719 intra-atom interactions NBONDS: found 11661 intra-atom interactions NBONDS: found 11669 intra-atom interactions NBONDS: found 11615 intra-atom interactions NBONDS: found 11575 intra-atom interactions NBONDS: found 11601 intra-atom interactions NBONDS: found 11562 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11527 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=25220.990 E(kin)=6251.746 temperature=3098.003 | | Etotal =18969.244 grad(E)=66.861 E(BOND)=2482.770 E(ANGL)=4019.632 | | E(DIHE)=0.000 E(IMPR)=4983.165 E(VDW )=259.986 E(CDIH)=1203.910 | | E(NOE )=5819.618 E(PLAN)=200.161 | ------------------------------------------------------------------------------- NBONDS: found 11531 intra-atom interactions NBONDS: found 11573 intra-atom interactions NBONDS: found 11594 intra-atom interactions NBONDS: found 11585 intra-atom interactions NBONDS: found 11586 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11544 intra-atom interactions NBONDS: found 11537 intra-atom interactions NBONDS: found 11489 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25072.964 E(kin)=6370.901 temperature=3157.049 | | Etotal =18702.063 grad(E)=65.415 E(BOND)=2290.341 E(ANGL)=4090.258 | | E(DIHE)=0.000 E(IMPR)=4982.031 E(VDW )=233.557 E(CDIH)=1200.395 | | E(NOE )=5730.269 E(PLAN)=175.212 | ------------------------------------------------------------------------------- NBONDS: found 11468 intra-atom interactions NBONDS: found 11443 intra-atom interactions NBONDS: found 11452 intra-atom interactions NBONDS: found 11460 intra-atom interactions NBONDS: found 11460 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/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 11441 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36063.117 E(kin)=6028.873 temperature=2987.560 | | Etotal =30034.244 grad(E)=120.478 E(BOND)=4763.302 E(ANGL)=7857.925 | | E(DIHE)=0.000 E(IMPR)=9890.852 E(VDW )=223.532 E(CDIH)=1271.419 | | E(NOE )=5796.090 E(PLAN)=231.124 | ------------------------------------------------------------------------------- NBONDS: found 11417 intra-atom interactions NBONDS: found 11406 intra-atom interactions NBONDS: found 11434 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11432 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11426 intra-atom interactions NBONDS: found 11456 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11420 intra-atom interactions NBONDS: found 11383 intra-atom interactions NBONDS: found 11390 intra-atom interactions NBONDS: found 11367 intra-atom interactions NBONDS: found 11346 intra-atom interactions NBONDS: found 11377 intra-atom interactions NBONDS: found 11380 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34251.308 E(kin)=7831.246 temperature=3880.711 | | Etotal =26420.062 grad(E)=101.620 E(BOND)=2987.834 E(ANGL)=5281.648 | | E(DIHE)=0.000 E(IMPR)=9009.597 E(VDW )=396.916 E(CDIH)=1520.837 | | E(NOE )=7015.007 E(PLAN)=208.223 | ------------------------------------------------------------------------------- NBONDS: found 11387 intra-atom interactions NBONDS: found 11354 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11324 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11309 intra-atom interactions NBONDS: found 11297 intra-atom interactions NBONDS: found 11283 intra-atom interactions NBONDS: found 11259 intra-atom interactions NBONDS: found 11278 intra-atom interactions NBONDS: found 11253 intra-atom interactions NBONDS: found 11245 intra-atom interactions NBONDS: found 11266 intra-atom interactions NBONDS: found 11280 intra-atom interactions NBONDS: found 11280 intra-atom interactions NBONDS: found 11309 intra-atom interactions NBONDS: found 11305 intra-atom interactions NBONDS: found 11314 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31909.291 E(kin)=6570.505 temperature=3255.961 | | Etotal =25338.786 grad(E)=97.782 E(BOND)=2910.348 E(ANGL)=4908.472 | | E(DIHE)=0.000 E(IMPR)=8840.938 E(VDW )=307.999 E(CDIH)=1263.233 | | E(NOE )=6894.366 E(PLAN)=213.429 | ------------------------------------------------------------------------------- NBONDS: found 11341 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11312 intra-atom interactions NBONDS: found 11333 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11379 intra-atom interactions NBONDS: found 11394 intra-atom interactions NBONDS: found 11402 intra-atom interactions NBONDS: found 11387 intra-atom interactions NBONDS: found 11416 intra-atom interactions NBONDS: found 11445 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11538 intra-atom interactions NBONDS: found 11545 intra-atom interactions NBONDS: found 11545 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31390.532 E(kin)=6219.190 temperature=3081.870 | | Etotal =25171.342 grad(E)=90.999 E(BOND)=2585.488 E(ANGL)=5185.718 | | E(DIHE)=0.000 E(IMPR)=8636.439 E(VDW )=466.562 E(CDIH)=1227.684 | | E(NOE )=6856.248 E(PLAN)=213.205 | ------------------------------------------------------------------------------- NBONDS: found 11541 intra-atom interactions NBONDS: found 11566 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11567 intra-atom interactions NBONDS: found 11536 intra-atom interactions NBONDS: found 11530 intra-atom interactions NBONDS: found 11592 intra-atom interactions NBONDS: found 11628 intra-atom interactions NBONDS: found 11640 intra-atom interactions NBONDS: found 11669 intra-atom interactions NBONDS: found 11720 intra-atom interactions NBONDS: found 11690 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30891.453 E(kin)=6681.072 temperature=3310.752 | | Etotal =24210.381 grad(E)=87.694 E(BOND)=2625.742 E(ANGL)=4461.512 | | E(DIHE)=0.000 E(IMPR)=8414.415 E(VDW )=256.886 E(CDIH)=1233.924 | | E(NOE )=6967.792 E(PLAN)=250.109 | ------------------------------------------------------------------------------- NBONDS: found 11671 intra-atom interactions NBONDS: found 11667 intra-atom interactions NBONDS: found 11615 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11625 intra-atom interactions NBONDS: found 11672 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11706 intra-atom interactions NBONDS: found 11705 intra-atom interactions NBONDS: found 11696 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30370.216 E(kin)=6580.714 temperature=3261.020 | | Etotal =23789.502 grad(E)=85.746 E(BOND)=2291.918 E(ANGL)=4538.119 | | E(DIHE)=0.000 E(IMPR)=8350.250 E(VDW )=309.983 E(CDIH)=1200.177 | | E(NOE )=6930.738 E(PLAN)=168.316 | ------------------------------------------------------------------------------- NBONDS: found 11735 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11703 intra-atom interactions NBONDS: found 11726 intra-atom interactions NBONDS: found 11748 intra-atom interactions NBONDS: found 11717 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11715 intra-atom interactions NBONDS: found 11761 intra-atom interactions NBONDS: found 11770 intra-atom interactions NBONDS: found 11765 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30242.829 E(kin)=5930.880 temperature=2939.000 | | Etotal =24311.949 grad(E)=89.646 E(BOND)=2622.438 E(ANGL)=5145.547 | | E(DIHE)=0.000 E(IMPR)=8198.523 E(VDW )=376.023 E(CDIH)=1069.402 | | E(NOE )=6671.443 E(PLAN)=228.574 | ------------------------------------------------------------------------------- NBONDS: found 11781 intra-atom interactions NBONDS: found 11831 intra-atom interactions NBONDS: found 11829 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11736 intra-atom interactions NBONDS: found 11678 intra-atom interactions NBONDS: found 11644 intra-atom interactions NBONDS: found 11609 intra-atom interactions NBONDS: found 11565 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30046.069 E(kin)=6217.465 temperature=3081.015 | | Etotal =23828.603 grad(E)=87.208 E(BOND)=2713.692 E(ANGL)=4529.903 | | E(DIHE)=0.000 E(IMPR)=8458.607 E(VDW )=357.272 E(CDIH)=1151.990 | | E(NOE )=6421.590 E(PLAN)=195.549 | ------------------------------------------------------------------------------- NBONDS: found 11492 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11445 intra-atom interactions NBONDS: found 11489 intra-atom interactions NBONDS: found 11474 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 11461 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38719.521 E(kin)=6217.102 temperature=3080.835 | | Etotal =32502.419 grad(E)=101.071 E(BOND)=2803.661 E(ANGL)=4280.104 | | E(DIHE)=0.000 E(IMPR)=17032.588 E(VDW )=337.144 E(CDIH)=1234.447 | | E(NOE )=6609.398 E(PLAN)=205.078 | ------------------------------------------------------------------------------- NBONDS: found 11499 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11574 intra-atom interactions NBONDS: found 11624 intra-atom interactions NBONDS: found 11682 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11826 intra-atom interactions NBONDS: found 11870 intra-atom interactions NBONDS: found 11963 intra-atom interactions NBONDS: found 12008 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34137.862 E(kin)=7552.731 temperature=3742.696 | | Etotal =26585.131 grad(E)=98.243 E(BOND)=3219.117 E(ANGL)=7508.178 | | E(DIHE)=0.000 E(IMPR)=6383.823 E(VDW )=417.209 E(CDIH)=1119.327 | | E(NOE )=7650.847 E(PLAN)=286.631 | ------------------------------------------------------------------------------- NBONDS: found 12043 intra-atom interactions NBONDS: found 12095 intra-atom interactions NBONDS: found 12128 intra-atom interactions NBONDS: found 12179 intra-atom interactions NBONDS: found 12217 intra-atom interactions NBONDS: found 12262 intra-atom interactions NBONDS: found 12344 intra-atom interactions NBONDS: found 12407 intra-atom interactions NBONDS: found 12454 intra-atom interactions NBONDS: found 12548 intra-atom interactions NBONDS: found 12579 intra-atom interactions NBONDS: found 12632 intra-atom interactions NBONDS: found 12666 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29488.133 E(kin)=7180.547 temperature=3558.263 | | Etotal =22307.585 grad(E)=89.821 E(BOND)=2985.092 E(ANGL)=6143.243 | | E(DIHE)=0.000 E(IMPR)=2753.111 E(VDW )=467.814 E(CDIH)=1664.447 | | E(NOE )=7938.491 E(PLAN)=355.386 | ------------------------------------------------------------------------------- NBONDS: found 12700 intra-atom interactions NBONDS: found 12762 intra-atom interactions NBONDS: found 12822 intra-atom interactions NBONDS: found 12851 intra-atom interactions NBONDS: found 12876 intra-atom interactions NBONDS: found 12872 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12993 intra-atom interactions NBONDS: found 12999 intra-atom interactions NBONDS: found 13053 intra-atom interactions NBONDS: found 13090 intra-atom interactions NBONDS: found 13095 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27534.942 E(kin)=6595.778 temperature=3268.485 | | Etotal =20939.164 grad(E)=92.800 E(BOND)=2717.349 E(ANGL)=5890.876 | | E(DIHE)=0.000 E(IMPR)=2409.335 E(VDW )=483.695 E(CDIH)=1473.108 | | E(NOE )=7639.934 E(PLAN)=324.868 | ------------------------------------------------------------------------------- NBONDS: found 13143 intra-atom interactions NBONDS: found 13163 intra-atom interactions NBONDS: found 13178 intra-atom interactions NBONDS: found 13168 intra-atom interactions NBONDS: found 13196 intra-atom interactions NBONDS: found 13202 intra-atom interactions NBONDS: found 13216 intra-atom interactions NBONDS: found 13222 intra-atom interactions NBONDS: found 13263 intra-atom interactions NBONDS: found 13270 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27049.633 E(kin)=6305.942 temperature=3124.859 | | Etotal =20743.691 grad(E)=99.897 E(BOND)=3019.091 E(ANGL)=5652.377 | | E(DIHE)=0.000 E(IMPR)=2356.229 E(VDW )=474.876 E(CDIH)=1504.009 | | E(NOE )=7342.984 E(PLAN)=394.125 | ------------------------------------------------------------------------------- NBONDS: found 13286 intra-atom interactions NBONDS: found 13266 intra-atom interactions NBONDS: found 13280 intra-atom interactions NBONDS: found 13349 intra-atom interactions NBONDS: found 13383 intra-atom interactions NBONDS: found 13371 intra-atom interactions NBONDS: found 13345 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13300 intra-atom interactions NBONDS: found 13305 intra-atom interactions NBONDS: found 13300 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26552.088 E(kin)=6501.489 temperature=3221.761 | | Etotal =20050.599 grad(E)=97.182 E(BOND)=2803.793 E(ANGL)=5232.548 | | E(DIHE)=0.000 E(IMPR)=2145.805 E(VDW )=463.371 E(CDIH)=1292.860 | | E(NOE )=7700.618 E(PLAN)=411.604 | ------------------------------------------------------------------------------- NBONDS: found 13316 intra-atom interactions NBONDS: found 13339 intra-atom interactions NBONDS: found 13355 intra-atom interactions NBONDS: found 13402 intra-atom interactions NBONDS: found 13390 intra-atom interactions NBONDS: found 13448 intra-atom interactions NBONDS: found 13479 intra-atom interactions NBONDS: found 13547 intra-atom interactions NBONDS: found 13533 intra-atom interactions NBONDS: found 13567 intra-atom interactions NBONDS: found 13579 intra-atom interactions NBONDS: found 13589 intra-atom interactions NBONDS: found 13621 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26114.988 E(kin)=6435.191 temperature=3188.907 | | Etotal =19679.797 grad(E)=99.963 E(BOND)=2734.405 E(ANGL)=5072.365 | | E(DIHE)=0.000 E(IMPR)=1933.442 E(VDW )=483.184 E(CDIH)=1171.439 | | E(NOE )=7899.697 E(PLAN)=385.265 | ------------------------------------------------------------------------------- NBONDS: found 13681 intra-atom interactions NBONDS: found 13653 intra-atom interactions NBONDS: found 13681 intra-atom interactions NBONDS: found 13699 intra-atom interactions NBONDS: found 13760 intra-atom interactions NBONDS: found 13853 intra-atom interactions NBONDS: found 13952 intra-atom interactions NBONDS: found 13987 intra-atom interactions NBONDS: found 14008 intra-atom interactions NBONDS: found 14094 intra-atom interactions NBONDS: found 14169 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25516.422 E(kin)=6240.748 temperature=3092.553 | | Etotal =19275.673 grad(E)=100.975 E(BOND)=2915.127 E(ANGL)=5003.343 | | E(DIHE)=0.000 E(IMPR)=1808.616 E(VDW )=507.684 E(CDIH)=1230.630 | | E(NOE )=7530.556 E(PLAN)=279.717 | ------------------------------------------------------------------------------- NBONDS: found 14264 intra-atom interactions NBONDS: found 14343 intra-atom interactions NBONDS: found 14461 intra-atom interactions NBONDS: found 14460 intra-atom interactions NBONDS: found 14513 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13286 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=33675.590 E(kin)=6123.610 temperature=3034.506 | | Etotal =27551.980 grad(E)=184.608 E(BOND)=5476.879 E(ANGL)=8885.994 | | E(DIHE)=0.000 E(IMPR)=3693.898 E(VDW )=102.599 E(CDIH)=1330.889 | | E(NOE )=7740.164 E(PLAN)=321.556 | ------------------------------------------------------------------------------- NBONDS: found 13341 intra-atom interactions NBONDS: found 13454 intra-atom interactions NBONDS: found 13472 intra-atom interactions NBONDS: found 13539 intra-atom interactions NBONDS: found 13608 intra-atom interactions NBONDS: found 13632 intra-atom interactions NBONDS: found 13625 intra-atom interactions NBONDS: found 13684 intra-atom interactions NBONDS: found 13694 intra-atom interactions NBONDS: found 13788 intra-atom interactions NBONDS: found 13793 intra-atom interactions NBONDS: found 13822 intra-atom interactions NBONDS: found 13887 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30053.307 E(kin)=7100.697 temperature=3518.694 | | Etotal =22952.610 grad(E)=143.967 E(BOND)=3069.160 E(ANGL)=6102.738 | | E(DIHE)=0.000 E(IMPR)=2437.277 E(VDW )=112.167 E(CDIH)=1382.746 | | E(NOE )=9402.654 E(PLAN)=445.868 | ------------------------------------------------------------------------------- NBONDS: found 13946 intra-atom interactions NBONDS: found 13941 intra-atom interactions NBONDS: found 13994 intra-atom interactions NBONDS: found 13989 intra-atom interactions NBONDS: found 14045 intra-atom interactions NBONDS: found 14088 intra-atom interactions NBONDS: found 14076 intra-atom interactions NBONDS: found 14117 intra-atom interactions NBONDS: found 14160 intra-atom interactions NBONDS: found 14195 intra-atom interactions NBONDS: found 14226 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29044.419 E(kin)=6059.604 temperature=3002.788 | | Etotal =22984.815 grad(E)=152.119 E(BOND)=3196.276 E(ANGL)=6300.525 | | E(DIHE)=0.000 E(IMPR)=2378.090 E(VDW )=119.309 E(CDIH)=1415.580 | | E(NOE )=9126.956 E(PLAN)=448.080 | ------------------------------------------------------------------------------- NBONDS: found 14321 intra-atom interactions NBONDS: found 14365 intra-atom interactions NBONDS: found 14436 intra-atom interactions NBONDS: found 14399 intra-atom interactions NBONDS: found 14406 intra-atom interactions NBONDS: found 14461 intra-atom interactions NBONDS: found 14486 intra-atom interactions NBONDS: found 14508 intra-atom interactions NBONDS: found 14507 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28671.052 E(kin)=5919.379 temperature=2933.301 | | Etotal =22751.673 grad(E)=138.935 E(BOND)=3031.216 E(ANGL)=6169.695 | | E(DIHE)=0.000 E(IMPR)=2033.076 E(VDW )=121.127 E(CDIH)=1289.960 | | E(NOE )=9684.309 E(PLAN)=422.290 | ------------------------------------------------------------------------------- NBONDS: found 14567 intra-atom interactions NBONDS: found 14631 intra-atom interactions NBONDS: found 14747 intra-atom interactions NBONDS: found 14861 intra-atom interactions NBONDS: found 14955 intra-atom interactions NBONDS: found 15098 intra-atom interactions NBONDS: found 15083 intra-atom interactions NBONDS: found 15081 intra-atom interactions NBONDS: found 15059 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28338.216 E(kin)=5964.301 temperature=2955.561 | | Etotal =22373.915 grad(E)=127.879 E(BOND)=2806.937 E(ANGL)=6346.445 | | E(DIHE)=0.000 E(IMPR)=1943.115 E(VDW )=131.911 E(CDIH)=1387.798 | | E(NOE )=9376.452 E(PLAN)=381.257 | ------------------------------------------------------------------------------- NBONDS: found 15065 intra-atom interactions NBONDS: found 15051 intra-atom interactions NBONDS: found 15088 intra-atom interactions NBONDS: found 15135 intra-atom interactions NBONDS: found 15144 intra-atom interactions NBONDS: found 15085 intra-atom interactions NBONDS: found 15048 intra-atom interactions NBONDS: found 14987 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27679.696 E(kin)=5993.061 temperature=2969.813 | | Etotal =21686.635 grad(E)=127.164 E(BOND)=3154.864 E(ANGL)=6057.600 | | E(DIHE)=0.000 E(IMPR)=1628.828 E(VDW )=131.786 E(CDIH)=1389.201 | | E(NOE )=9021.191 E(PLAN)=303.164 | ------------------------------------------------------------------------------- NBONDS: found 14971 intra-atom interactions NBONDS: found 14968 intra-atom interactions NBONDS: found 14964 intra-atom interactions NBONDS: found 14926 intra-atom interactions NBONDS: found 14891 intra-atom interactions NBONDS: found 14905 intra-atom interactions NBONDS: found 14952 intra-atom interactions NBONDS: found 14947 intra-atom interactions NBONDS: found 14940 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27563.099 E(kin)=6147.381 temperature=3046.285 | | Etotal =21415.718 grad(E)=124.758 E(BOND)=2562.380 E(ANGL)=5820.341 | | E(DIHE)=0.000 E(IMPR)=1796.927 E(VDW )=126.181 E(CDIH)=1324.169 | | E(NOE )=9398.816 E(PLAN)=386.905 | ------------------------------------------------------------------------------- NBONDS: found 14943 intra-atom interactions NBONDS: found 14966 intra-atom interactions NBONDS: found 14960 intra-atom interactions NBONDS: found 14955 intra-atom interactions NBONDS: found 15027 intra-atom interactions NBONDS: found 15127 intra-atom interactions NBONDS: found 15144 intra-atom interactions NBONDS: found 15173 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27614.923 E(kin)=6016.035 temperature=2981.198 | | Etotal =21598.888 grad(E)=148.276 E(BOND)=2658.776 E(ANGL)=6089.180 | | E(DIHE)=0.000 E(IMPR)=1683.113 E(VDW )=130.523 E(CDIH)=1468.059 | | E(NOE )=9196.119 E(PLAN)=373.116 | ------------------------------------------------------------------------------- NBONDS: found 15222 intra-atom interactions NBONDS: found 15238 intra-atom interactions NBONDS: found 15185 intra-atom interactions NBONDS: found 15150 intra-atom interactions NBONDS: found 15132 intra-atom interactions NBONDS: found 15161 intra-atom interactions NBONDS: found 15133 intra-atom interactions NBONDS: found 15080 intra-atom interactions NBONDS: found 15042 intra-atom interactions NBONDS: found 15036 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=27706.235 E(kin)=5884.056 temperature=2915.797 | | Etotal =21822.179 grad(E)=126.715 E(BOND)=2951.983 E(ANGL)=5931.294 | | E(DIHE)=0.000 E(IMPR)=1647.611 E(VDW )=130.827 E(CDIH)=1504.796 | | E(NOE )=9253.785 E(PLAN)=401.884 | ------------------------------------------------------------------------------- NBONDS: found 14957 intra-atom interactions NBONDS: found 14929 intra-atom interactions NBONDS: found 14916 intra-atom interactions NBONDS: found 14865 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15079 intra-atom interactions NBONDS: found 15111 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=27537.371 E(kin)=5886.600 temperature=2917.057 | | Etotal =21650.772 grad(E)=127.006 E(BOND)=2727.294 E(ANGL)=5934.940 | | E(DIHE)=0.000 E(IMPR)=1646.718 E(VDW )=131.987 E(CDIH)=1466.054 | | E(NOE )=9408.863 E(PLAN)=334.916 | ------------------------------------------------------------------------------- NBONDS: found 15144 intra-atom interactions NBONDS: found 15187 intra-atom interactions NBONDS: found 15196 intra-atom interactions NBONDS: found 15251 intra-atom interactions NBONDS: found 15325 intra-atom interactions NBONDS: found 15294 intra-atom interactions NBONDS: found 15329 intra-atom interactions NBONDS: found 15420 intra-atom interactions NBONDS: found 15450 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=27971.240 E(kin)=5908.191 temperature=2927.757 | | Etotal =22063.049 grad(E)=130.781 E(BOND)=2860.865 E(ANGL)=6194.446 | | E(DIHE)=0.000 E(IMPR)=1692.748 E(VDW )=136.105 E(CDIH)=1355.408 | | E(NOE )=9415.999 E(PLAN)=407.478 | ------------------------------------------------------------------------------- NBONDS: found 15476 intra-atom interactions NBONDS: found 15470 intra-atom interactions NBONDS: found 15510 intra-atom interactions NBONDS: found 15514 intra-atom interactions NBONDS: found 15545 intra-atom interactions NBONDS: found 15629 intra-atom interactions NBONDS: found 15698 intra-atom interactions NBONDS: found 15700 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=27735.975 E(kin)=6184.040 temperature=3064.451 | | Etotal =21551.935 grad(E)=131.016 E(BOND)=2769.710 E(ANGL)=5932.656 | | E(DIHE)=0.000 E(IMPR)=1747.593 E(VDW )=140.803 E(CDIH)=1242.500 | | E(NOE )=9356.636 E(PLAN)=362.038 | ------------------------------------------------------------------------------- NBONDS: found 15725 intra-atom interactions NBONDS: found 15768 intra-atom interactions NBONDS: found 15765 intra-atom interactions NBONDS: found 15904 intra-atom interactions NBONDS: found 16004 intra-atom interactions NBONDS: found 16056 intra-atom interactions NBONDS: found 16088 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=27825.183 E(kin)=6037.955 temperature=2992.060 | | Etotal =21787.227 grad(E)=126.784 E(BOND)=2858.577 E(ANGL)=5943.843 | | E(DIHE)=0.000 E(IMPR)=1785.257 E(VDW )=146.234 E(CDIH)=1411.356 | | E(NOE )=9238.934 E(PLAN)=403.026 | ------------------------------------------------------------------------------- NBONDS: found 16113 intra-atom interactions NBONDS: found 16129 intra-atom interactions NBONDS: found 16198 intra-atom interactions NBONDS: found 16266 intra-atom interactions NBONDS: found 16334 intra-atom interactions NBONDS: found 16346 intra-atom interactions NBONDS: found 16348 intra-atom interactions NBONDS: found 16344 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=27896.638 E(kin)=6157.195 temperature=3051.148 | | Etotal =21739.443 grad(E)=127.843 E(BOND)=2705.551 E(ANGL)=5758.806 | | E(DIHE)=0.000 E(IMPR)=1645.672 E(VDW )=151.551 E(CDIH)=1316.443 | | E(NOE )=9735.409 E(PLAN)=426.012 | ------------------------------------------------------------------------------- NBONDS: found 16413 intra-atom interactions NBONDS: found 16427 intra-atom interactions NBONDS: found 16423 intra-atom interactions NBONDS: found 16497 intra-atom interactions NBONDS: found 16545 intra-atom interactions NBONDS: found 16596 intra-atom interactions NBONDS: found 16597 intra-atom interactions NBONDS: found 16575 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=27809.326 E(kin)=6085.290 temperature=3015.517 | | Etotal =21724.036 grad(E)=136.717 E(BOND)=2738.780 E(ANGL)=6291.098 | | E(DIHE)=0.000 E(IMPR)=1779.345 E(VDW )=150.247 E(CDIH)=1450.400 | | E(NOE )=8952.430 E(PLAN)=361.736 | ------------------------------------------------------------------------------- NBONDS: found 16524 intra-atom interactions NBONDS: found 16525 intra-atom interactions NBONDS: found 16540 intra-atom interactions NBONDS: found 16543 intra-atom interactions NBONDS: found 16599 intra-atom interactions NBONDS: found 16605 intra-atom interactions NBONDS: found 16649 intra-atom interactions NBONDS: found 16699 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=27798.093 E(kin)=6257.886 temperature=3101.045 | | Etotal =21540.206 grad(E)=130.966 E(BOND)=2756.971 E(ANGL)=6264.544 | | E(DIHE)=0.000 E(IMPR)=1864.414 E(VDW )=153.037 E(CDIH)=1296.574 | | E(NOE )=8884.526 E(PLAN)=320.140 | ------------------------------------------------------------------------------- NBONDS: found 16821 intra-atom interactions NBONDS: found 16817 intra-atom interactions NBONDS: found 16761 intra-atom interactions NBONDS: found 16752 intra-atom interactions NBONDS: found 16728 intra-atom interactions NBONDS: found 16677 intra-atom interactions NBONDS: found 16659 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=27846.943 E(kin)=5781.685 temperature=2865.068 | | Etotal =22065.257 grad(E)=138.238 E(BOND)=2785.701 E(ANGL)=6219.053 | | E(DIHE)=0.000 E(IMPR)=1826.729 E(VDW )=156.686 E(CDIH)=1333.681 | | E(NOE )=9356.312 E(PLAN)=387.095 | ------------------------------------------------------------------------------- NBONDS: found 16721 intra-atom interactions NBONDS: found 16762 intra-atom interactions NBONDS: found 16775 intra-atom interactions NBONDS: found 16792 intra-atom interactions NBONDS: found 16836 intra-atom interactions NBONDS: found 16849 intra-atom interactions NBONDS: found 16833 intra-atom interactions NBONDS: found 16857 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=27878.388 E(kin)=6128.215 temperature=3036.788 | | Etotal =21750.172 grad(E)=138.410 E(BOND)=2868.455 E(ANGL)=6242.900 | | E(DIHE)=0.000 E(IMPR)=1864.179 E(VDW )=159.802 E(CDIH)=1252.745 | | E(NOE )=9013.247 E(PLAN)=348.843 | ------------------------------------------------------------------------------- NBONDS: found 16919 intra-atom interactions NBONDS: found 16861 intra-atom interactions NBONDS: found 16800 intra-atom interactions NBONDS: found 16733 intra-atom interactions NBONDS: found 16664 intra-atom interactions NBONDS: found 16665 intra-atom interactions NBONDS: found 16750 intra-atom interactions NBONDS: found 16810 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=27690.392 E(kin)=5919.184 temperature=2933.204 | | Etotal =21771.208 grad(E)=135.520 E(BOND)=2970.748 E(ANGL)=6270.943 | | E(DIHE)=0.000 E(IMPR)=1738.305 E(VDW )=162.149 E(CDIH)=1228.718 | | E(NOE )=9022.615 E(PLAN)=377.729 | ------------------------------------------------------------------------------- NBONDS: found 16835 intra-atom interactions NBONDS: found 16854 intra-atom interactions NBONDS: found 16793 intra-atom interactions NBONDS: found 16811 intra-atom interactions NBONDS: found 16812 intra-atom interactions NBONDS: found 16785 intra-atom interactions NBONDS: found 16771 intra-atom interactions NBONDS: found 16743 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=27683.847 E(kin)=6134.310 temperature=3039.808 | | Etotal =21549.537 grad(E)=136.902 E(BOND)=2993.402 E(ANGL)=6330.363 | | E(DIHE)=0.000 E(IMPR)=1628.004 E(VDW )=157.094 E(CDIH)=1168.711 | | E(NOE )=8914.905 E(PLAN)=357.058 | ------------------------------------------------------------------------------- NBONDS: found 16678 intra-atom interactions NBONDS: found 16558 intra-atom interactions NBONDS: found 16510 intra-atom interactions NBONDS: found 16541 intra-atom interactions NBONDS: found 16556 intra-atom interactions NBONDS: found 16646 intra-atom interactions NBONDS: found 16621 intra-atom interactions NBONDS: found 16587 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=27525.995 E(kin)=5971.540 temperature=2959.149 | | Etotal =21554.454 grad(E)=139.126 E(BOND)=2801.379 E(ANGL)=5934.040 | | E(DIHE)=0.000 E(IMPR)=2036.157 E(VDW )=154.000 E(CDIH)=1371.732 | | E(NOE )=8939.598 E(PLAN)=317.548 | ------------------------------------------------------------------------------- NBONDS: found 16551 intra-atom interactions NBONDS: found 16608 intra-atom interactions NBONDS: found 16709 intra-atom interactions NBONDS: found 16651 intra-atom interactions NBONDS: found 16772 intra-atom interactions NBONDS: found 16760 intra-atom interactions NBONDS: found 16680 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=27568.524 E(kin)=6463.873 temperature=3203.120 | | Etotal =21104.651 grad(E)=131.033 E(BOND)=2564.796 E(ANGL)=5661.677 | | E(DIHE)=0.000 E(IMPR)=1901.318 E(VDW )=158.364 E(CDIH)=1211.560 | | E(NOE )=9273.690 E(PLAN)=333.246 | ------------------------------------------------------------------------------- NBONDS: found 16632 intra-atom interactions NBONDS: found 16578 intra-atom interactions NBONDS: found 16656 intra-atom interactions NBONDS: found 16578 intra-atom interactions NBONDS: found 16592 intra-atom interactions NBONDS: found 16646 intra-atom interactions NBONDS: found 16733 intra-atom interactions NBONDS: found 16799 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=27592.769 E(kin)=6348.625 temperature=3146.010 | | Etotal =21244.143 grad(E)=127.713 E(BOND)=2621.772 E(ANGL)=5729.134 | | E(DIHE)=0.000 E(IMPR)=2046.595 E(VDW )=160.865 E(CDIH)=1273.518 | | E(NOE )=9025.482 E(PLAN)=386.777 | ------------------------------------------------------------------------------- NBONDS: found 16814 intra-atom interactions NBONDS: found 16849 intra-atom interactions NBONDS: found 16817 intra-atom interactions NBONDS: found 16809 intra-atom interactions NBONDS: found 16748 intra-atom interactions NBONDS: found 16735 intra-atom interactions NBONDS: found 16727 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=27689.069 E(kin)=5939.705 temperature=2943.373 | | Etotal =21749.363 grad(E)=135.744 E(BOND)=3106.238 E(ANGL)=5927.661 | | E(DIHE)=0.000 E(IMPR)=2044.791 E(VDW )=162.923 E(CDIH)=1182.000 | | E(NOE )=8962.637 E(PLAN)=363.114 | ------------------------------------------------------------------------------- NBONDS: found 16791 intra-atom interactions NBONDS: found 16813 intra-atom interactions NBONDS: found 16845 intra-atom interactions NBONDS: found 16828 intra-atom interactions NBONDS: found 16831 intra-atom interactions NBONDS: found 16794 intra-atom interactions NBONDS: found 16809 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=27750.792 E(kin)=6164.276 temperature=3054.658 | | Etotal =21586.516 grad(E)=134.471 E(BOND)=2666.994 E(ANGL)=5963.166 | | E(DIHE)=0.000 E(IMPR)=1664.081 E(VDW )=161.937 E(CDIH)=1351.561 | | E(NOE )=9425.797 E(PLAN)=352.979 | ------------------------------------------------------------------------------- NBONDS: found 16866 intra-atom interactions NBONDS: found 16898 intra-atom interactions NBONDS: found 17030 intra-atom interactions NBONDS: found 17146 intra-atom interactions NBONDS: found 17249 intra-atom interactions NBONDS: found 17358 intra-atom interactions NBONDS: found 17447 intra-atom interactions NBONDS: found 17549 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=27800.260 E(kin)=6104.599 temperature=3025.085 | | Etotal =21695.662 grad(E)=136.429 E(BOND)=2708.999 E(ANGL)=6263.420 | | E(DIHE)=0.000 E(IMPR)=1880.166 E(VDW )=177.165 E(CDIH)=1399.553 | | E(NOE )=8933.417 E(PLAN)=332.941 | ------------------------------------------------------------------------------- NBONDS: found 17637 intra-atom interactions NBONDS: found 17687 intra-atom interactions NBONDS: found 17662 intra-atom interactions NBONDS: found 17679 intra-atom interactions NBONDS: found 17765 intra-atom interactions NBONDS: found 17782 intra-atom interactions NBONDS: found 17808 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=27826.037 E(kin)=6100.988 temperature=3023.296 | | Etotal =21725.049 grad(E)=139.022 E(BOND)=3005.749 E(ANGL)=6133.871 | | E(DIHE)=0.000 E(IMPR)=1919.537 E(VDW )=187.068 E(CDIH)=1328.115 | | E(NOE )=8800.381 E(PLAN)=350.328 | ------------------------------------------------------------------------------- NBONDS: found 17885 intra-atom interactions NBONDS: found 17958 intra-atom interactions NBONDS: found 18094 intra-atom interactions NBONDS: found 18228 intra-atom interactions NBONDS: found 18342 intra-atom interactions NBONDS: found 18490 intra-atom interactions NBONDS: found 18646 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=27885.678 E(kin)=5983.832 temperature=2965.240 | | Etotal =21901.846 grad(E)=139.806 E(BOND)=2958.561 E(ANGL)=6096.833 | | E(DIHE)=0.000 E(IMPR)=1799.819 E(VDW )=202.173 E(CDIH)=1313.018 | | E(NOE )=9212.102 E(PLAN)=319.339 | ------------------------------------------------------------------------------- NBONDS: found 18715 intra-atom interactions NBONDS: found 18654 intra-atom interactions NBONDS: found 18688 intra-atom interactions NBONDS: found 18743 intra-atom interactions NBONDS: found 18894 intra-atom interactions NBONDS: found 18884 intra-atom interactions NBONDS: found 18921 intra-atom interactions NBONDS: found 19051 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=27909.525 E(kin)=6037.626 temperature=2991.897 | | Etotal =21871.899 grad(E)=135.237 E(BOND)=2867.093 E(ANGL)=5757.688 | | E(DIHE)=0.000 E(IMPR)=2039.006 E(VDW )=205.560 E(CDIH)=1446.006 | | E(NOE )=9276.935 E(PLAN)=279.610 | ------------------------------------------------------------------------------- NBONDS: found 19130 intra-atom interactions NBONDS: found 19183 intra-atom interactions NBONDS: found 19117 intra-atom interactions NBONDS: found 19096 intra-atom interactions NBONDS: found 19173 intra-atom interactions NBONDS: found 19280 intra-atom interactions NBONDS: found 19305 intra-atom interactions NBONDS: found 19280 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=27802.081 E(kin)=6011.931 temperature=2979.164 | | Etotal =21790.150 grad(E)=134.967 E(BOND)=2893.048 E(ANGL)=6253.964 | | E(DIHE)=0.000 E(IMPR)=1842.945 E(VDW )=215.060 E(CDIH)=1385.597 | | E(NOE )=8811.760 E(PLAN)=387.777 | ------------------------------------------------------------------------------- NBONDS: found 19316 intra-atom interactions NBONDS: found 19331 intra-atom interactions NBONDS: found 19287 intra-atom interactions NBONDS: found 19243 intra-atom interactions NBONDS: found 19201 intra-atom interactions NBONDS: found 19127 intra-atom interactions NBONDS: found 19156 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=27775.081 E(kin)=6167.695 temperature=3056.352 | | Etotal =21607.386 grad(E)=134.803 E(BOND)=2654.477 E(ANGL)=6047.616 | | E(DIHE)=0.000 E(IMPR)=1878.417 E(VDW )=212.799 E(CDIH)=1252.382 | | E(NOE )=9136.681 E(PLAN)=425.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/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 19130 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=43645.846 E(kin)=6167.695 temperature=3056.352 | | Etotal =37478.151 grad(E)=332.530 E(BOND)=6636.192 E(ANGL)=15119.041 | | E(DIHE)=0.000 E(IMPR)=4696.042 E(VDW )=212.799 E(CDIH)=1252.382 | | E(NOE )=9136.681 E(PLAN)=425.014 | ------------------------------------------------------------------------------- NBONDS: found 19129 intra-atom interactions NBONDS: found 19120 intra-atom interactions NBONDS: found 19109 intra-atom interactions NBONDS: found 19092 intra-atom interactions NBONDS: found 19088 intra-atom interactions NBONDS: found 19065 intra-atom interactions NBONDS: found 19076 intra-atom interactions NBONDS: found 18900 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35441.291 E(kin)=6664.172 temperature=3302.377 | | Etotal =28777.119 grad(E)=219.500 E(BOND)=3022.865 E(ANGL)=8060.571 | | E(DIHE)=0.000 E(IMPR)=2333.598 E(VDW )=210.988 E(CDIH)=1358.553 | | E(NOE )=13399.743 E(PLAN)=390.800 | ------------------------------------------------------------------------------- NBONDS: found 18890 intra-atom interactions NBONDS: found 18883 intra-atom interactions NBONDS: found 18907 intra-atom interactions NBONDS: found 18948 intra-atom interactions NBONDS: found 19030 intra-atom interactions NBONDS: found 19038 intra-atom interactions NBONDS: found 18931 intra-atom interactions NBONDS: found 18874 intra-atom interactions NBONDS: found 18832 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33744.041 E(kin)=6425.052 temperature=3183.883 | | Etotal =27318.989 grad(E)=195.499 E(BOND)=2779.849 E(ANGL)=6955.813 | | E(DIHE)=0.000 E(IMPR)=2113.137 E(VDW )=208.043 E(CDIH)=1282.347 | | E(NOE )=13546.924 E(PLAN)=432.876 | ------------------------------------------------------------------------------- NBONDS: found 18782 intra-atom interactions NBONDS: found 18755 intra-atom interactions NBONDS: found 18721 intra-atom interactions NBONDS: found 18669 intra-atom interactions NBONDS: found 18583 intra-atom interactions NBONDS: found 18520 intra-atom interactions NBONDS: found 18423 intra-atom interactions NBONDS: found 18361 intra-atom interactions NBONDS: found 18358 intra-atom interactions NBONDS: found 18332 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=32328.843 E(kin)=6455.556 temperature=3198.999 | | Etotal =25873.288 grad(E)=191.419 E(BOND)=2652.727 E(ANGL)=6927.389 | | E(DIHE)=0.000 E(IMPR)=2179.501 E(VDW )=203.815 E(CDIH)=1353.609 | | E(NOE )=12097.065 E(PLAN)=459.182 | ------------------------------------------------------------------------------- NBONDS: found 18295 intra-atom interactions NBONDS: found 18350 intra-atom interactions NBONDS: found 18365 intra-atom interactions NBONDS: found 18411 intra-atom interactions NBONDS: found 18542 intra-atom interactions NBONDS: found 18580 intra-atom interactions NBONDS: found 18582 intra-atom interactions NBONDS: found 18661 intra-atom interactions NBONDS: found 18675 intra-atom interactions NBONDS: found 18684 intra-atom interactions NBONDS: found 18722 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31302.695 E(kin)=6058.148 temperature=3002.067 | | Etotal =25244.547 grad(E)=191.016 E(BOND)=2469.564 E(ANGL)=7254.787 | | E(DIHE)=0.000 E(IMPR)=2227.516 E(VDW )=205.950 E(CDIH)=1303.481 | | E(NOE )=11341.786 E(PLAN)=441.464 | ------------------------------------------------------------------------------- NBONDS: found 18694 intra-atom interactions NBONDS: found 18767 intra-atom interactions NBONDS: found 18808 intra-atom interactions NBONDS: found 18747 intra-atom interactions NBONDS: found 18656 intra-atom interactions NBONDS: found 18672 intra-atom interactions NBONDS: found 18749 intra-atom interactions NBONDS: found 18766 intra-atom interactions NBONDS: found 18796 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=31330.398 E(kin)=6390.869 temperature=3166.944 | | Etotal =24939.529 grad(E)=183.419 E(BOND)=2718.048 E(ANGL)=6642.799 | | E(DIHE)=0.000 E(IMPR)=2127.859 E(VDW )=208.985 E(CDIH)=1238.428 | | E(NOE )=11557.256 E(PLAN)=446.154 | ------------------------------------------------------------------------------- NBONDS: found 18868 intra-atom interactions NBONDS: found 18934 intra-atom interactions NBONDS: found 19023 intra-atom interactions NBONDS: found 19132 intra-atom interactions NBONDS: found 19191 intra-atom interactions NBONDS: found 19251 intra-atom interactions NBONDS: found 19306 intra-atom interactions NBONDS: found 19334 intra-atom interactions NBONDS: found 19407 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=31100.531 E(kin)=6077.523 temperature=3011.668 | | Etotal =25023.008 grad(E)=182.071 E(BOND)=2290.769 E(ANGL)=6527.981 | | E(DIHE)=0.000 E(IMPR)=2124.528 E(VDW )=221.361 E(CDIH)=1361.331 | | E(NOE )=12017.545 E(PLAN)=479.493 | ------------------------------------------------------------------------------- NBONDS: found 19539 intra-atom interactions NBONDS: found 19565 intra-atom interactions NBONDS: found 19670 intra-atom interactions NBONDS: found 19674 intra-atom interactions NBONDS: found 19700 intra-atom interactions NBONDS: found 19681 intra-atom interactions NBONDS: found 19650 intra-atom interactions NBONDS: found 19664 intra-atom interactions NBONDS: found 19747 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=31462.261 E(kin)=6035.194 temperature=2990.692 | | Etotal =25427.067 grad(E)=182.641 E(BOND)=2618.036 E(ANGL)=6963.330 | | E(DIHE)=0.000 E(IMPR)=1848.439 E(VDW )=222.243 E(CDIH)=1380.144 | | E(NOE )=11937.458 E(PLAN)=457.417 | ------------------------------------------------------------------------------- NBONDS: found 19723 intra-atom interactions NBONDS: found 19759 intra-atom interactions NBONDS: found 19706 intra-atom interactions NBONDS: found 19671 intra-atom interactions NBONDS: found 19704 intra-atom interactions NBONDS: found 19676 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 20:52:42 created by user: COOR>ATOM 1 P GUA 1 11.857 4.498 8.286 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.914 2.373 9.939 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 = 3.0229 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7251 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9477 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7637 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9243 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8909 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0130 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0256 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1110 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2295 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8292 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2125 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0335 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0767 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3892 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9461 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7555 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9147 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6380 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9516 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5256 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 15450 intra-atom interactions NBONDS: found 15513 intra-atom interactions NBONDS: found 15585 intra-atom interactions NBONDS: found 15607 intra-atom interactions NBONDS: found 15637 intra-atom interactions NBONDS: found 15723 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =112481.302 grad(E)=333.473 E(BOND)=15398.828 E(VDW )=13026.490 | | E(CDIH)=3904.629 E(NOE )=79525.809 E(PLAN)=625.546 | ------------------------------------------------------------------------------- NBONDS: found 15721 intra-atom interactions NBONDS: found 15728 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =63389.396 grad(E)=168.377 E(BOND)=4757.708 E(VDW )=9062.926 | | E(CDIH)=2723.985 E(NOE )=46367.876 E(PLAN)=476.901 | ------------------------------------------------------------------------------- NBONDS: found 15739 intra-atom interactions NBONDS: found 15647 intra-atom interactions NBONDS: found 15590 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =42498.609 grad(E)=106.442 E(BOND)=2088.770 E(VDW )=6622.388 | | E(CDIH)=1966.030 E(NOE )=31481.445 E(PLAN)=339.974 | ------------------------------------------------------------------------------- NBONDS: found 15535 intra-atom interactions NBONDS: found 15504 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =32201.312 grad(E)=98.772 E(BOND)=1516.178 E(VDW )=4649.779 | | E(CDIH)=1477.442 E(NOE )=24224.434 E(PLAN)=333.480 | ------------------------------------------------------------------------------- NBONDS: found 15385 intra-atom interactions NBONDS: found 15212 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =26584.648 grad(E)=77.904 E(BOND)=961.600 E(VDW )=3536.043 | | E(CDIH)=1413.182 E(NOE )=20305.386 E(PLAN)=368.436 | ------------------------------------------------------------------------------- NBONDS: found 15133 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =22254.618 grad(E)=62.486 E(BOND)=739.479 E(VDW )=2555.333 | | E(CDIH)=1042.538 E(NOE )=17554.896 E(PLAN)=362.371 | ------------------------------------------------------------------------------- NBONDS: found 15023 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =19237.136 grad(E)=67.465 E(BOND)=783.399 E(VDW )=1784.432 | | E(CDIH)=811.842 E(NOE )=15510.898 E(PLAN)=346.565 | ------------------------------------------------------------------------------- NBONDS: found 14939 intra-atom interactions NBONDS: found 14821 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =17062.490 grad(E)=47.850 E(BOND)=539.511 E(VDW )=1455.430 | | E(CDIH)=739.571 E(NOE )=14007.337 E(PLAN)=320.641 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =17014.616 grad(E)=40.768 E(BOND)=449.927 E(VDW )=1442.764 | | E(CDIH)=845.175 E(NOE )=13957.721 E(PLAN)=319.029 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =17014.260 grad(E)=40.748 E(BOND)=449.745 E(VDW )=1442.733 | | E(CDIH)=845.160 E(NOE )=13957.596 E(PLAN)=319.025 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =17255.089 grad(E)=62.825 E(BOND)=449.744 E(VDW )=1442.733 | | E(CDIH)=1085.992 E(NOE )=13957.595 E(PLAN)=319.025 | ------------------------------------------------------------------------------- %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 14804 intra-atom interactions NBONDS: found 14782 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =110522.881 grad(E)=369.152 E(BOND)=13684.770 E(ANGL)=72848.359 | | E(VDW )=2969.915 E(CDIH)=2262.476 E(NOE )=18198.121 E(PLAN)=559.239 | ------------------------------------------------------------------------------- NBONDS: found 14760 intra-atom interactions NBONDS: found 14645 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =78784.469 grad(E)=201.566 E(BOND)=6065.072 E(ANGL)=40542.921 | | E(VDW )=3755.347 E(CDIH)=2842.062 E(NOE )=25028.279 E(PLAN)=550.788 | ------------------------------------------------------------------------------- NBONDS: found 14552 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =63896.446 grad(E)=143.150 E(BOND)=3496.361 E(ANGL)=28170.456 | | E(VDW )=3427.589 E(CDIH)=3158.054 E(NOE )=25100.360 E(PLAN)=543.627 | ------------------------------------------------------------------------------- NBONDS: found 14426 intra-atom interactions NBONDS: found 14256 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =56076.997 grad(E)=138.920 E(BOND)=3305.523 E(ANGL)=23034.355 | | E(VDW )=3086.600 E(CDIH)=3360.648 E(NOE )=22728.303 E(PLAN)=561.569 | ------------------------------------------------------------------------------- NBONDS: found 14145 intra-atom interactions NBONDS: found 13999 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =49724.417 grad(E)=78.169 E(BOND)=2482.807 E(ANGL)=18001.094 | | E(VDW )=2999.075 E(CDIH)=3453.564 E(NOE )=22237.672 E(PLAN)=550.204 | ------------------------------------------------------------------------------- NBONDS: found 13832 intra-atom interactions NBONDS: found 13788 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =45007.883 grad(E)=101.226 E(BOND)=2217.893 E(ANGL)=15678.883 | | E(VDW )=2549.496 E(CDIH)=3524.607 E(NOE )=20509.309 E(PLAN)=527.694 | ------------------------------------------------------------------------------- NBONDS: found 13698 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =41278.768 grad(E)=66.831 E(BOND)=1919.048 E(ANGL)=13488.849 | | E(VDW )=2149.388 E(CDIH)=3622.548 E(NOE )=19602.741 E(PLAN)=496.195 | ------------------------------------------------------------------------------- NBONDS: found 13639 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =39118.366 grad(E)=53.165 E(BOND)=1716.705 E(ANGL)=12518.526 | | E(VDW )=1900.595 E(CDIH)=3745.590 E(NOE )=18759.866 E(PLAN)=477.083 | ------------------------------------------------------------------------------- NBONDS: found 13491 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =37491.671 grad(E)=49.381 E(BOND)=1567.593 E(ANGL)=12075.831 | | E(VDW )=1783.575 E(CDIH)=3874.798 E(NOE )=17736.015 E(PLAN)=453.859 | ------------------------------------------------------------------------------- NBONDS: found 13342 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36174.241 grad(E)=52.515 E(BOND)=1475.964 E(ANGL)=11434.481 | | E(VDW )=1732.096 E(CDIH)=3914.792 E(NOE )=17146.573 E(PLAN)=470.335 | ------------------------------------------------------------------------------- NBONDS: found 13120 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =35095.671 grad(E)=40.131 E(BOND)=1455.074 E(ANGL)=10989.234 | | E(VDW )=1699.791 E(CDIH)=3778.261 E(NOE )=16687.557 E(PLAN)=485.753 | ------------------------------------------------------------------------------- NBONDS: found 12916 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =33644.625 grad(E)=56.001 E(BOND)=1377.947 E(ANGL)=10479.620 | | E(VDW )=1574.114 E(CDIH)=3653.252 E(NOE )=16056.638 E(PLAN)=503.055 | ------------------------------------------------------------------------------- NBONDS: found 12849 intra-atom interactions NBONDS: found 12710 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =32596.080 grad(E)=47.420 E(BOND)=1310.759 E(ANGL)=9940.953 | | E(VDW )=1532.464 E(CDIH)=3557.869 E(NOE )=15732.220 E(PLAN)=521.815 | ------------------------------------------------------------------------------- NBONDS: found 12555 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =31655.236 grad(E)=40.636 E(BOND)=1325.075 E(ANGL)=9548.676 | | E(VDW )=1454.793 E(CDIH)=3408.488 E(NOE )=15387.304 E(PLAN)=530.899 | ------------------------------------------------------------------------------- NBONDS: found 12437 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =30533.579 grad(E)=39.409 E(BOND)=1322.213 E(ANGL)=9132.232 | | E(VDW )=1340.852 E(CDIH)=3307.473 E(NOE )=14884.543 E(PLAN)=546.265 | ------------------------------------------------------------------------------- NBONDS: found 12343 intra-atom interactions NBONDS: found 12309 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =29350.038 grad(E)=43.972 E(BOND)=1211.261 E(ANGL)=8835.157 | | E(VDW )=1154.750 E(CDIH)=3206.518 E(NOE )=14378.975 E(PLAN)=563.377 | ------------------------------------------------------------------------------- NBONDS: found 12271 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =28125.554 grad(E)=45.925 E(BOND)=968.321 E(ANGL)=8541.552 | | E(VDW )=1097.096 E(CDIH)=3097.729 E(NOE )=13844.609 E(PLAN)=576.246 | ------------------------------------------------------------------------------- NBONDS: found 12230 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =27236.147 grad(E)=31.248 E(BOND)=893.989 E(ANGL)=8277.847 | | E(VDW )=1080.315 E(CDIH)=3019.188 E(NOE )=13409.497 E(PLAN)=555.311 | ------------------------------------------------------------------------------- NBONDS: found 12154 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =25706.639 grad(E)=65.344 E(BOND)=1114.586 E(ANGL)=7018.076 | | E(VDW )=1087.396 E(CDIH)=2950.590 E(NOE )=12988.098 E(PLAN)=547.893 | ------------------------------------------------------------------------------- NBONDS: found 12064 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =24205.111 grad(E)=39.463 E(BOND)=959.010 E(ANGL)=6078.207 | | E(VDW )=1000.370 E(CDIH)=2934.093 E(NOE )=12713.375 E(PLAN)=520.055 | ------------------------------------------------------------------------------- NBONDS: found 12028 intra-atom interactions NBONDS: found 11964 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =23021.321 grad(E)=58.258 E(BOND)=783.519 E(ANGL)=5805.798 | | E(VDW )=929.035 E(CDIH)=2868.482 E(NOE )=12132.595 E(PLAN)=501.892 | ------------------------------------------------------------------------------- NBONDS: found 11894 intra-atom interactions NBONDS: found 11861 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =21883.862 grad(E)=44.565 E(BOND)=881.205 E(ANGL)=5522.638 | | E(VDW )=785.641 E(CDIH)=2843.989 E(NOE )=11398.889 E(PLAN)=451.501 | ------------------------------------------------------------------------------- NBONDS: found 11730 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =21011.740 grad(E)=35.399 E(BOND)=898.207 E(ANGL)=5362.356 | | E(VDW )=731.766 E(CDIH)=2799.953 E(NOE )=10824.179 E(PLAN)=395.279 | ------------------------------------------------------------------------------- NBONDS: found 11703 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =20183.785 grad(E)=33.773 E(BOND)=849.053 E(ANGL)=5073.445 | | E(VDW )=660.101 E(CDIH)=2754.930 E(NOE )=10501.134 E(PLAN)=345.122 | ------------------------------------------------------------------------------- NBONDS: found 11620 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =19529.473 grad(E)=36.124 E(BOND)=868.457 E(ANGL)=4872.746 | | E(VDW )=619.959 E(CDIH)=2725.491 E(NOE )=10164.822 E(PLAN)=277.999 | ------------------------------------------------------------------------------- NBONDS: found 11558 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =18869.936 grad(E)=35.817 E(BOND)=896.253 E(ANGL)=4671.412 | | E(VDW )=578.849 E(CDIH)=2697.176 E(NOE )=9792.906 E(PLAN)=233.341 | ------------------------------------------------------------------------------- --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =18242.553 grad(E)=29.478 E(BOND)=823.698 E(ANGL)=4423.279 | | E(VDW )=582.799 E(CDIH)=2680.447 E(NOE )=9522.906 E(PLAN)=209.424 | ------------------------------------------------------------------------------- NBONDS: found 11538 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =17608.829 grad(E)=34.369 E(BOND)=908.910 E(ANGL)=4241.984 | | E(VDW )=632.046 E(CDIH)=2690.368 E(NOE )=8941.910 E(PLAN)=193.611 | ------------------------------------------------------------------------------- NBONDS: found 11503 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =17111.447 grad(E)=28.291 E(BOND)=843.315 E(ANGL)=4156.673 | | E(VDW )=624.315 E(CDIH)=2673.740 E(NOE )=8622.558 E(PLAN)=190.846 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =16671.488 grad(E)=24.023 E(BOND)=782.965 E(ANGL)=3990.654 | | E(VDW )=570.847 E(CDIH)=2663.128 E(NOE )=8460.892 E(PLAN)=203.001 | ------------------------------------------------------------------------------- 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= 618365139. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : -0.21709 0.45805 -0.07985 ang. mom. [amu A/ps] : 56480.89881-238278.85531-218943.91690 kin. ener. [Kcal/mol] : 21.30265 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/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 11436 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=24006.265 E(kin)=5892.445 temperature=2919.954 | | Etotal =18113.820 grad(E)=70.157 E(BOND)=78.297 E(ANGL)=399.065 | | E(DIHE)=0.000 E(IMPR)=5738.589 E(VDW )=570.847 E(CDIH)=2663.128 | | E(NOE )=8460.892 E(PLAN)=203.001 | ------------------------------------------------------------------------------- NBONDS: found 11373 intra-atom interactions NBONDS: found 11391 intra-atom interactions NBONDS: found 11321 intra-atom interactions NBONDS: found 11257 intra-atom interactions NBONDS: found 11226 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11173 intra-atom interactions NBONDS: found 11152 intra-atom interactions NBONDS: found 11101 intra-atom interactions NBONDS: found 11047 intra-atom interactions NBONDS: found 10971 intra-atom interactions NBONDS: found 10928 intra-atom interactions NBONDS: found 10868 intra-atom interactions NBONDS: found 10851 intra-atom interactions NBONDS: found 10823 intra-atom interactions NBONDS: found 10777 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=20237.538 E(kin)=7112.294 temperature=3524.440 | | Etotal =13125.244 grad(E)=67.088 E(BOND)=2350.575 E(ANGL)=3953.506 | | E(DIHE)=0.000 E(IMPR)=2028.940 E(VDW )=231.629 E(CDIH)=1176.059 | | E(NOE )=3288.319 E(PLAN)=96.217 | ------------------------------------------------------------------------------- NBONDS: found 10721 intra-atom interactions NBONDS: found 10665 intra-atom interactions NBONDS: found 10603 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10461 intra-atom interactions NBONDS: found 10446 intra-atom interactions NBONDS: found 10413 intra-atom interactions NBONDS: found 10372 intra-atom interactions NBONDS: found 10417 intra-atom interactions NBONDS: found 10414 intra-atom interactions NBONDS: found 10387 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16712.008 E(kin)=6614.059 temperature=3277.544 | | Etotal =10097.949 grad(E)=60.046 E(BOND)=2016.510 E(ANGL)=3385.419 | | E(DIHE)=0.000 E(IMPR)=1481.685 E(VDW )=178.141 E(CDIH)=777.033 | | E(NOE )=2174.803 E(PLAN)=84.358 | ------------------------------------------------------------------------------- NBONDS: found 10349 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10277 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10250 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10268 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15763.644 E(kin)=6239.252 temperature=3091.811 | | Etotal =9524.392 grad(E)=60.964 E(BOND)=1826.330 E(ANGL)=3291.671 | | E(DIHE)=0.000 E(IMPR)=1172.819 E(VDW )=112.986 E(CDIH)=872.511 | | E(NOE )=2102.906 E(PLAN)=145.169 | ------------------------------------------------------------------------------- NBONDS: found 10242 intra-atom interactions NBONDS: found 10241 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10212 intra-atom interactions NBONDS: found 10215 intra-atom interactions NBONDS: found 10183 intra-atom interactions NBONDS: found 10134 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10154 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10230 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14198.750 E(kin)=6265.298 temperature=3104.718 | | Etotal =7933.451 grad(E)=59.904 E(BOND)=1645.764 E(ANGL)=2728.336 | | E(DIHE)=0.000 E(IMPR)=982.226 E(VDW )=132.737 E(CDIH)=307.080 | | E(NOE )=2027.851 E(PLAN)=109.457 | ------------------------------------------------------------------------------- NBONDS: found 10320 intra-atom interactions NBONDS: found 10380 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10353 intra-atom interactions NBONDS: found 10345 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10320 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10288 intra-atom interactions NBONDS: found 10290 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13988.026 E(kin)=6125.615 temperature=3035.500 | | Etotal =7862.411 grad(E)=57.227 E(BOND)=1795.489 E(ANGL)=2569.867 | | E(DIHE)=0.000 E(IMPR)=1045.738 E(VDW )=88.856 E(CDIH)=238.286 | | E(NOE )=2024.113 E(PLAN)=100.062 | ------------------------------------------------------------------------------- NBONDS: found 10323 intra-atom interactions NBONDS: found 10342 intra-atom interactions NBONDS: found 10373 intra-atom interactions NBONDS: found 10408 intra-atom interactions NBONDS: found 10454 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10474 intra-atom interactions NBONDS: found 10472 intra-atom interactions NBONDS: found 10479 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14263.744 E(kin)=6192.047 temperature=3068.419 | | Etotal =8071.697 grad(E)=61.368 E(BOND)=1858.323 E(ANGL)=2652.406 | | E(DIHE)=0.000 E(IMPR)=892.770 E(VDW )=165.402 E(CDIH)=276.283 | | E(NOE )=2051.973 E(PLAN)=174.540 | ------------------------------------------------------------------------------- NBONDS: found 10517 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10516 intra-atom interactions NBONDS: found 10481 intra-atom interactions NBONDS: found 10452 intra-atom interactions NBONDS: found 10427 intra-atom interactions NBONDS: found 10415 intra-atom interactions NBONDS: found 10383 intra-atom interactions NBONDS: found 10349 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13875.606 E(kin)=6081.452 temperature=3013.615 | | Etotal =7794.155 grad(E)=60.186 E(BOND)=1887.912 E(ANGL)=2670.623 | | E(DIHE)=0.000 E(IMPR)=883.728 E(VDW )=129.530 E(CDIH)=222.738 | | E(NOE )=1886.392 E(PLAN)=113.231 | ------------------------------------------------------------------------------- NBONDS: found 10337 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10213 intra-atom interactions NBONDS: found 10202 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/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 10202 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19272.296 E(kin)=6124.874 temperature=3035.132 | | Etotal =13147.422 grad(E)=114.309 E(BOND)=3666.213 E(ANGL)=5288.217 | | E(DIHE)=0.000 E(IMPR)=1835.096 E(VDW )=119.031 E(CDIH)=218.209 | | E(NOE )=1900.427 E(PLAN)=120.229 | ------------------------------------------------------------------------------- NBONDS: found 10208 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10181 intra-atom interactions NBONDS: found 10175 intra-atom interactions NBONDS: found 10171 intra-atom interactions NBONDS: found 10156 intra-atom interactions NBONDS: found 10136 intra-atom interactions NBONDS: found 10138 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15815.331 E(kin)=6346.405 temperature=3144.910 | | Etotal =9468.926 grad(E)=87.211 E(BOND)=2031.550 E(ANGL)=3261.879 | | E(DIHE)=0.000 E(IMPR)=1222.886 E(VDW )=189.573 E(CDIH)=481.735 | | E(NOE )=2084.960 E(PLAN)=196.343 | ------------------------------------------------------------------------------- NBONDS: found 10124 intra-atom interactions NBONDS: found 10083 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 10016 intra-atom interactions NBONDS: found 9883 intra-atom interactions NBONDS: found 9880 intra-atom interactions NBONDS: found 9834 intra-atom interactions NBONDS: found 9755 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15416.428 E(kin)=6119.203 temperature=3032.322 | | Etotal =9297.226 grad(E)=86.037 E(BOND)=2053.362 E(ANGL)=3094.604 | | E(DIHE)=0.000 E(IMPR)=1207.655 E(VDW )=126.425 E(CDIH)=491.651 | | E(NOE )=2214.964 E(PLAN)=108.563 | ------------------------------------------------------------------------------- NBONDS: found 9765 intra-atom interactions NBONDS: found 9762 intra-atom interactions NBONDS: found 9835 intra-atom interactions NBONDS: found 9890 intra-atom interactions NBONDS: found 9962 intra-atom interactions NBONDS: found 10003 intra-atom interactions NBONDS: found 10056 intra-atom interactions NBONDS: found 10086 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15129.545 E(kin)=5985.189 temperature=2965.912 | | Etotal =9144.356 grad(E)=85.610 E(BOND)=1903.039 E(ANGL)=3328.852 | | E(DIHE)=0.000 E(IMPR)=1219.298 E(VDW )=157.450 E(CDIH)=421.058 | | E(NOE )=1940.917 E(PLAN)=173.741 | ------------------------------------------------------------------------------- NBONDS: found 10083 intra-atom interactions NBONDS: found 10064 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10145 intra-atom interactions NBONDS: found 10139 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10066 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15158.579 E(kin)=6281.644 temperature=3112.818 | | Etotal =8876.935 grad(E)=85.404 E(BOND)=1912.399 E(ANGL)=3091.385 | | E(DIHE)=0.000 E(IMPR)=1222.928 E(VDW )=138.978 E(CDIH)=333.096 | | E(NOE )=1959.812 E(PLAN)=218.337 | ------------------------------------------------------------------------------- NBONDS: found 10081 intra-atom interactions NBONDS: found 10042 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 10066 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10118 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15162.661 E(kin)=6149.479 temperature=3047.325 | | Etotal =9013.182 grad(E)=88.324 E(BOND)=2041.788 E(ANGL)=3109.311 | | E(DIHE)=0.000 E(IMPR)=1253.707 E(VDW )=150.703 E(CDIH)=303.097 | | E(NOE )=1984.099 E(PLAN)=170.476 | ------------------------------------------------------------------------------- NBONDS: found 10086 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10288 intra-atom interactions NBONDS: found 10310 intra-atom interactions NBONDS: found 10308 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15217.979 E(kin)=6072.995 temperature=3009.424 | | Etotal =9144.984 grad(E)=88.379 E(BOND)=1955.982 E(ANGL)=3242.887 | | E(DIHE)=0.000 E(IMPR)=1233.456 E(VDW )=166.153 E(CDIH)=393.078 | | E(NOE )=1955.364 E(PLAN)=198.064 | ------------------------------------------------------------------------------- NBONDS: found 10244 intra-atom interactions NBONDS: found 10212 intra-atom interactions NBONDS: found 10201 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10136 intra-atom interactions NBONDS: found 10102 intra-atom interactions NBONDS: found 10130 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15079.577 E(kin)=5760.536 temperature=2854.587 | | Etotal =9319.042 grad(E)=91.379 E(BOND)=2100.402 E(ANGL)=3295.938 | | E(DIHE)=0.000 E(IMPR)=1249.919 E(VDW )=187.823 E(CDIH)=344.152 | | E(NOE )=1969.740 E(PLAN)=171.067 | ------------------------------------------------------------------------------- NBONDS: found 10120 intra-atom interactions NBONDS: found 10106 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10095 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 10084 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16389.202 E(kin)=6004.330 temperature=2975.397 | | Etotal =10384.872 grad(E)=98.785 E(BOND)=2035.705 E(ANGL)=3212.628 | | E(DIHE)=0.000 E(IMPR)=2469.121 E(VDW )=271.559 E(CDIH)=369.836 | | E(NOE )=1854.625 E(PLAN)=171.398 | ------------------------------------------------------------------------------- NBONDS: found 10116 intra-atom interactions NBONDS: found 10124 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10204 intra-atom interactions NBONDS: found 10191 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16039.494 E(kin)=6166.864 temperature=3055.940 | | Etotal =9872.630 grad(E)=96.098 E(BOND)=2011.080 E(ANGL)=3360.776 | | E(DIHE)=0.000 E(IMPR)=1669.452 E(VDW )=291.615 E(CDIH)=293.656 | | E(NOE )=2094.091 E(PLAN)=151.961 | ------------------------------------------------------------------------------- NBONDS: found 10134 intra-atom interactions NBONDS: found 10092 intra-atom interactions NBONDS: found 10082 intra-atom interactions NBONDS: found 10076 intra-atom interactions NBONDS: found 10143 intra-atom interactions NBONDS: found 10203 intra-atom interactions NBONDS: found 10309 intra-atom interactions NBONDS: found 10437 intra-atom interactions NBONDS: found 10445 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15508.743 E(kin)=6093.400 temperature=3019.536 | | Etotal =9415.343 grad(E)=94.730 E(BOND)=1996.573 E(ANGL)=3041.433 | | E(DIHE)=0.000 E(IMPR)=1792.053 E(VDW )=326.146 E(CDIH)=321.260 | | E(NOE )=1798.625 E(PLAN)=139.253 | ------------------------------------------------------------------------------- NBONDS: found 10433 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10430 intra-atom interactions NBONDS: found 10509 intra-atom interactions NBONDS: found 10528 intra-atom interactions NBONDS: found 10559 intra-atom interactions NBONDS: found 10629 intra-atom interactions NBONDS: found 10691 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15138.508 E(kin)=5942.750 temperature=2944.882 | | Etotal =9195.758 grad(E)=93.848 E(BOND)=1956.576 E(ANGL)=2894.120 | | E(DIHE)=0.000 E(IMPR)=1578.066 E(VDW )=351.303 E(CDIH)=358.934 | | E(NOE )=1957.458 E(PLAN)=99.300 | ------------------------------------------------------------------------------- NBONDS: found 10710 intra-atom interactions NBONDS: found 10707 intra-atom interactions NBONDS: found 10638 intra-atom interactions NBONDS: found 10717 intra-atom interactions NBONDS: found 10857 intra-atom interactions NBONDS: found 10944 intra-atom interactions NBONDS: found 10973 intra-atom interactions NBONDS: found 10969 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15047.575 E(kin)=6136.810 temperature=3041.047 | | Etotal =8910.765 grad(E)=92.314 E(BOND)=1861.688 E(ANGL)=2662.818 | | E(DIHE)=0.000 E(IMPR)=1529.603 E(VDW )=356.894 E(CDIH)=321.051 | | E(NOE )=2014.054 E(PLAN)=164.657 | ------------------------------------------------------------------------------- NBONDS: found 10951 intra-atom interactions NBONDS: found 10939 intra-atom interactions NBONDS: found 10992 intra-atom interactions NBONDS: found 11029 intra-atom interactions NBONDS: found 11079 intra-atom interactions NBONDS: found 11161 intra-atom interactions NBONDS: found 11221 intra-atom interactions NBONDS: found 11254 intra-atom interactions NBONDS: found 11258 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15030.229 E(kin)=6022.886 temperature=2984.593 | | Etotal =9007.343 grad(E)=93.550 E(BOND)=1939.453 E(ANGL)=2770.275 | | E(DIHE)=0.000 E(IMPR)=1324.849 E(VDW )=377.106 E(CDIH)=379.135 | | E(NOE )=2059.866 E(PLAN)=156.659 | ------------------------------------------------------------------------------- NBONDS: found 11274 intra-atom interactions NBONDS: found 11316 intra-atom interactions NBONDS: found 11391 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11438 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11520 intra-atom interactions NBONDS: found 11496 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14758.381 E(kin)=6214.244 temperature=3079.419 | | Etotal =8544.136 grad(E)=88.679 E(BOND)=1906.692 E(ANGL)=2674.585 | | E(DIHE)=0.000 E(IMPR)=1135.635 E(VDW )=392.938 E(CDIH)=293.345 | | E(NOE )=1974.507 E(PLAN)=166.434 | ------------------------------------------------------------------------------- NBONDS: found 11490 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11470 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11488 intra-atom interactions NBONDS: found 11513 intra-atom interactions NBONDS: found 11536 intra-atom interactions NBONDS: found 11521 intra-atom interactions NBONDS: found 11541 intra-atom interactions NBONDS: found 11570 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15057.172 E(kin)=6292.494 temperature=3118.195 | | Etotal =8764.678 grad(E)=89.120 E(BOND)=2101.274 E(ANGL)=2572.567 | | E(DIHE)=0.000 E(IMPR)=1003.698 E(VDW )=396.420 E(CDIH)=398.340 | | E(NOE )=2129.115 E(PLAN)=163.265 | ------------------------------------------------------------------------------- NBONDS: found 11562 intra-atom interactions NBONDS: found 11579 intra-atom interactions NBONDS: found 11591 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11711 intra-atom interactions NBONDS: found 11738 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10443 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19971.845 E(kin)=6213.950 temperature=3079.273 | | Etotal =13757.895 grad(E)=172.434 E(BOND)=4061.095 E(ANGL)=5236.272 | | E(DIHE)=0.000 E(IMPR)=1836.259 E(VDW )=66.561 E(CDIH)=352.324 | | E(NOE )=2072.795 E(PLAN)=132.589 | ------------------------------------------------------------------------------- NBONDS: found 10571 intra-atom interactions NBONDS: found 10597 intra-atom interactions NBONDS: found 10605 intra-atom interactions NBONDS: found 10645 intra-atom interactions NBONDS: found 10690 intra-atom interactions NBONDS: found 10727 intra-atom interactions NBONDS: found 10785 intra-atom interactions NBONDS: found 10778 intra-atom interactions NBONDS: found 10789 intra-atom interactions NBONDS: found 10834 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=15827.970 E(kin)=6196.832 temperature=3070.790 | | Etotal =9631.138 grad(E)=134.020 E(BOND)=2178.558 E(ANGL)=3592.637 | | E(DIHE)=0.000 E(IMPR)=1094.466 E(VDW )=73.369 E(CDIH)=343.667 | | E(NOE )=2145.905 E(PLAN)=202.535 | ------------------------------------------------------------------------------- NBONDS: found 10765 intra-atom interactions NBONDS: found 10745 intra-atom interactions NBONDS: found 10737 intra-atom interactions NBONDS: found 10797 intra-atom interactions NBONDS: found 10868 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10983 intra-atom interactions NBONDS: found 11004 intra-atom interactions NBONDS: found 10984 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15159.072 E(kin)=6000.190 temperature=2973.346 | | Etotal =9158.882 grad(E)=124.135 E(BOND)=1884.782 E(ANGL)=3305.356 | | E(DIHE)=0.000 E(IMPR)=999.912 E(VDW )=81.524 E(CDIH)=385.976 | | E(NOE )=2381.535 E(PLAN)=119.798 | ------------------------------------------------------------------------------- NBONDS: found 11011 intra-atom interactions NBONDS: found 11001 intra-atom interactions NBONDS: found 10994 intra-atom interactions NBONDS: found 10994 intra-atom interactions NBONDS: found 11018 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 10981 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10863 intra-atom interactions NBONDS: found 10876 intra-atom interactions NBONDS: found 10893 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15100.493 E(kin)=6012.440 temperature=2979.416 | | Etotal =9088.053 grad(E)=128.328 E(BOND)=2235.541 E(ANGL)=3174.235 | | E(DIHE)=0.000 E(IMPR)=1003.596 E(VDW )=80.548 E(CDIH)=377.177 | | E(NOE )=2064.374 E(PLAN)=152.582 | ------------------------------------------------------------------------------- NBONDS: found 10882 intra-atom interactions NBONDS: found 10934 intra-atom interactions NBONDS: found 10978 intra-atom interactions NBONDS: found 11017 intra-atom interactions NBONDS: found 11033 intra-atom interactions NBONDS: found 11033 intra-atom interactions NBONDS: found 11014 intra-atom interactions NBONDS: found 10994 intra-atom interactions NBONDS: found 10996 intra-atom interactions NBONDS: found 10958 intra-atom interactions NBONDS: found 10924 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15292.030 E(kin)=6137.213 temperature=3041.247 | | Etotal =9154.817 grad(E)=124.995 E(BOND)=2133.252 E(ANGL)=3252.987 | | E(DIHE)=0.000 E(IMPR)=970.461 E(VDW )=84.127 E(CDIH)=383.507 | | E(NOE )=2210.783 E(PLAN)=119.700 | ------------------------------------------------------------------------------- NBONDS: found 10936 intra-atom interactions NBONDS: found 10960 intra-atom interactions NBONDS: found 10990 intra-atom interactions NBONDS: found 11008 intra-atom interactions NBONDS: found 11010 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 10990 intra-atom interactions NBONDS: found 11001 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10968 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15249.490 E(kin)=6280.114 temperature=3112.060 | | Etotal =8969.376 grad(E)=123.255 E(BOND)=1917.810 E(ANGL)=3240.910 | | E(DIHE)=0.000 E(IMPR)=1030.044 E(VDW )=84.358 E(CDIH)=372.141 | | E(NOE )=2229.226 E(PLAN)=94.887 | ------------------------------------------------------------------------------- NBONDS: found 10989 intra-atom interactions NBONDS: found 10935 intra-atom interactions NBONDS: found 10995 intra-atom interactions NBONDS: found 11024 intra-atom interactions NBONDS: found 11005 intra-atom interactions NBONDS: found 10968 intra-atom interactions NBONDS: found 10994 intra-atom interactions NBONDS: found 10895 intra-atom interactions NBONDS: found 10864 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15326.884 E(kin)=6208.732 temperature=3076.688 | | Etotal =9118.152 grad(E)=123.939 E(BOND)=2037.083 E(ANGL)=3294.182 | | E(DIHE)=0.000 E(IMPR)=883.327 E(VDW )=80.679 E(CDIH)=455.811 | | E(NOE )=2245.250 E(PLAN)=121.819 | ------------------------------------------------------------------------------- NBONDS: found 10775 intra-atom interactions NBONDS: found 10687 intra-atom interactions NBONDS: found 10715 intra-atom interactions NBONDS: found 10672 intra-atom interactions NBONDS: found 10664 intra-atom interactions NBONDS: found 10573 intra-atom interactions NBONDS: found 10600 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15541.667 E(kin)=6187.104 temperature=3065.970 | | Etotal =9354.563 grad(E)=132.016 E(BOND)=2124.463 E(ANGL)=3198.537 | | E(DIHE)=0.000 E(IMPR)=994.339 E(VDW )=75.864 E(CDIH)=398.979 | | E(NOE )=2406.013 E(PLAN)=156.368 | ------------------------------------------------------------------------------- NBONDS: found 10529 intra-atom interactions NBONDS: found 10498 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10440 intra-atom interactions NBONDS: found 10384 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10304 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=15435.715 E(kin)=5973.382 temperature=2960.062 | | Etotal =9462.333 grad(E)=133.525 E(BOND)=2200.713 E(ANGL)=3293.064 | | E(DIHE)=0.000 E(IMPR)=1014.253 E(VDW )=74.629 E(CDIH)=415.707 | | E(NOE )=2344.496 E(PLAN)=119.470 | ------------------------------------------------------------------------------- NBONDS: found 10372 intra-atom interactions NBONDS: found 10401 intra-atom interactions NBONDS: found 10449 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10421 intra-atom interactions NBONDS: found 10478 intra-atom interactions NBONDS: found 10499 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=15439.789 E(kin)=6172.467 temperature=3058.717 | | Etotal =9267.322 grad(E)=126.004 E(BOND)=1990.035 E(ANGL)=3277.159 | | E(DIHE)=0.000 E(IMPR)=892.315 E(VDW )=76.147 E(CDIH)=458.278 | | E(NOE )=2464.311 E(PLAN)=109.077 | ------------------------------------------------------------------------------- NBONDS: found 10493 intra-atom interactions NBONDS: found 10468 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10367 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10337 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=15470.426 E(kin)=5839.003 temperature=2893.471 | | Etotal =9631.423 grad(E)=131.943 E(BOND)=2226.044 E(ANGL)=3009.384 | | E(DIHE)=0.000 E(IMPR)=1051.931 E(VDW )=73.469 E(CDIH)=536.701 | | E(NOE )=2624.429 E(PLAN)=109.466 | ------------------------------------------------------------------------------- NBONDS: found 10336 intra-atom interactions NBONDS: found 10355 intra-atom interactions NBONDS: found 10353 intra-atom interactions NBONDS: found 10350 intra-atom interactions NBONDS: found 10406 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10532 intra-atom interactions NBONDS: found 10511 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=15306.545 E(kin)=6130.592 temperature=3037.966 | | Etotal =9175.953 grad(E)=126.881 E(BOND)=2010.236 E(ANGL)=3004.013 | | E(DIHE)=0.000 E(IMPR)=861.309 E(VDW )=69.067 E(CDIH)=451.837 | | E(NOE )=2675.683 E(PLAN)=103.807 | ------------------------------------------------------------------------------- NBONDS: found 10510 intra-atom interactions NBONDS: found 10466 intra-atom interactions NBONDS: found 10429 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10318 intra-atom interactions NBONDS: found 10327 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=15158.514 E(kin)=6066.274 temperature=3006.093 | | Etotal =9092.240 grad(E)=128.895 E(BOND)=2120.982 E(ANGL)=2915.416 | | E(DIHE)=0.000 E(IMPR)=895.422 E(VDW )=60.799 E(CDIH)=430.760 | | E(NOE )=2556.424 E(PLAN)=112.438 | ------------------------------------------------------------------------------- NBONDS: found 10274 intra-atom interactions NBONDS: found 10225 intra-atom interactions NBONDS: found 10145 intra-atom interactions NBONDS: found 10197 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10349 intra-atom interactions NBONDS: found 10361 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=15061.968 E(kin)=5994.088 temperature=2970.322 | | Etotal =9067.880 grad(E)=131.345 E(BOND)=1927.537 E(ANGL)=3201.760 | | E(DIHE)=0.000 E(IMPR)=1003.472 E(VDW )=62.292 E(CDIH)=405.395 | | E(NOE )=2363.774 E(PLAN)=103.650 | ------------------------------------------------------------------------------- NBONDS: found 10311 intra-atom interactions NBONDS: found 10328 intra-atom interactions NBONDS: found 10246 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10228 intra-atom interactions NBONDS: found 10221 intra-atom interactions NBONDS: found 10162 intra-atom interactions NBONDS: found 10147 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=14506.130 E(kin)=6337.072 temperature=3140.285 | | Etotal =8169.058 grad(E)=122.712 E(BOND)=1937.692 E(ANGL)=2497.053 | | E(DIHE)=0.000 E(IMPR)=1029.447 E(VDW )=55.814 E(CDIH)=327.520 | | E(NOE )=2250.794 E(PLAN)=70.737 | ------------------------------------------------------------------------------- NBONDS: found 10136 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10013 intra-atom interactions NBONDS: found 9974 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9891 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9846 intra-atom interactions NBONDS: found 9798 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9698 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=13468.657 E(kin)=6280.191 temperature=3112.098 | | Etotal =7188.465 grad(E)=122.833 E(BOND)=1942.486 E(ANGL)=2344.140 | | E(DIHE)=0.000 E(IMPR)=932.647 E(VDW )=47.779 E(CDIH)=402.838 | | E(NOE )=1443.277 E(PLAN)=75.297 | ------------------------------------------------------------------------------- NBONDS: found 9673 intra-atom interactions NBONDS: found 9612 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9546 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9433 intra-atom interactions NBONDS: found 9393 intra-atom interactions NBONDS: found 9377 intra-atom interactions NBONDS: found 9321 intra-atom interactions NBONDS: found 9334 intra-atom interactions NBONDS: found 9342 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=12782.498 E(kin)=5965.967 temperature=2956.387 | | Etotal =6816.531 grad(E)=119.795 E(BOND)=1957.940 E(ANGL)=2500.626 | | E(DIHE)=0.000 E(IMPR)=668.054 E(VDW )=41.009 E(CDIH)=243.356 | | E(NOE )=1340.833 E(PLAN)=64.713 | ------------------------------------------------------------------------------- NBONDS: found 9323 intra-atom interactions NBONDS: found 9329 intra-atom interactions NBONDS: found 9324 intra-atom interactions NBONDS: found 9336 intra-atom interactions NBONDS: found 9335 intra-atom interactions NBONDS: found 9260 intra-atom interactions NBONDS: found 9216 intra-atom interactions NBONDS: found 9218 intra-atom interactions NBONDS: found 9159 intra-atom interactions NBONDS: found 9153 intra-atom interactions NBONDS: found 9145 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=12276.665 E(kin)=6298.942 temperature=3121.390 | | Etotal =5977.723 grad(E)=118.382 E(BOND)=1576.437 E(ANGL)=2390.241 | | E(DIHE)=0.000 E(IMPR)=592.650 E(VDW )=34.932 E(CDIH)=170.573 | | E(NOE )=1147.857 E(PLAN)=65.034 | ------------------------------------------------------------------------------- NBONDS: found 9127 intra-atom interactions NBONDS: found 9046 intra-atom interactions NBONDS: found 9014 intra-atom interactions NBONDS: found 9006 intra-atom interactions NBONDS: found 8982 intra-atom interactions NBONDS: found 8952 intra-atom interactions NBONDS: found 8885 intra-atom interactions NBONDS: found 8839 intra-atom interactions NBONDS: found 8814 intra-atom interactions NBONDS: found 8780 intra-atom interactions NBONDS: found 8782 intra-atom interactions NBONDS: found 8768 intra-atom interactions NBONDS: found 8785 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11763.529 E(kin)=6085.888 temperature=3015.813 | | Etotal =5677.641 grad(E)=117.982 E(BOND)=1608.114 E(ANGL)=2128.765 | | E(DIHE)=0.000 E(IMPR)=733.053 E(VDW )=34.214 E(CDIH)=144.680 | | E(NOE )=991.094 E(PLAN)=37.720 | ------------------------------------------------------------------------------- NBONDS: found 8813 intra-atom interactions NBONDS: found 8821 intra-atom interactions NBONDS: found 8807 intra-atom interactions NBONDS: found 8781 intra-atom interactions NBONDS: found 8793 intra-atom interactions NBONDS: found 8778 intra-atom interactions NBONDS: found 8785 intra-atom interactions NBONDS: found 8786 intra-atom interactions NBONDS: found 8742 intra-atom interactions NBONDS: found 8737 intra-atom interactions NBONDS: found 8711 intra-atom interactions NBONDS: found 8742 intra-atom interactions NBONDS: found 8739 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=11422.050 E(kin)=6050.553 temperature=2998.303 | | Etotal =5371.497 grad(E)=114.522 E(BOND)=1555.704 E(ANGL)=2221.569 | | E(DIHE)=0.000 E(IMPR)=597.652 E(VDW )=30.514 E(CDIH)=134.771 | | E(NOE )=802.522 E(PLAN)=28.765 | ------------------------------------------------------------------------------- NBONDS: found 8764 intra-atom interactions NBONDS: found 8714 intra-atom interactions NBONDS: found 8692 intra-atom interactions NBONDS: found 8717 intra-atom interactions NBONDS: found 8741 intra-atom interactions NBONDS: found 8773 intra-atom interactions NBONDS: found 8784 intra-atom interactions NBONDS: found 8805 intra-atom interactions NBONDS: found 8817 intra-atom interactions NBONDS: found 8788 intra-atom interactions NBONDS: found 8774 intra-atom interactions NBONDS: found 8756 intra-atom interactions NBONDS: found 8797 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11423.406 E(kin)=5904.972 temperature=2926.162 | | Etotal =5518.434 grad(E)=118.839 E(BOND)=1692.958 E(ANGL)=2164.393 | | E(DIHE)=0.000 E(IMPR)=672.502 E(VDW )=29.794 E(CDIH)=99.712 | | E(NOE )=823.665 E(PLAN)=35.410 | ------------------------------------------------------------------------------- NBONDS: found 8790 intra-atom interactions NBONDS: found 8808 intra-atom interactions NBONDS: found 8831 intra-atom interactions NBONDS: found 8835 intra-atom interactions NBONDS: found 8909 intra-atom interactions NBONDS: found 8865 intra-atom interactions NBONDS: found 8857 intra-atom interactions NBONDS: found 8860 intra-atom interactions NBONDS: found 8866 intra-atom interactions NBONDS: found 8879 intra-atom interactions NBONDS: found 8875 intra-atom interactions NBONDS: found 8924 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11493.216 E(kin)=6068.593 temperature=3007.243 | | Etotal =5424.623 grad(E)=115.849 E(BOND)=1599.298 E(ANGL)=2042.158 | | E(DIHE)=0.000 E(IMPR)=639.292 E(VDW )=31.405 E(CDIH)=89.133 | | E(NOE )=961.124 E(PLAN)=62.212 | ------------------------------------------------------------------------------- NBONDS: found 8982 intra-atom interactions NBONDS: found 9017 intra-atom interactions NBONDS: found 9004 intra-atom interactions NBONDS: found 9010 intra-atom interactions NBONDS: found 9001 intra-atom interactions NBONDS: found 9001 intra-atom interactions NBONDS: found 9033 intra-atom interactions NBONDS: found 9082 intra-atom interactions NBONDS: found 9150 intra-atom interactions NBONDS: found 9181 intra-atom interactions NBONDS: found 9149 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11766.407 E(kin)=6017.366 temperature=2981.857 | | Etotal =5749.042 grad(E)=118.492 E(BOND)=1689.240 E(ANGL)=2392.009 | | E(DIHE)=0.000 E(IMPR)=588.942 E(VDW )=33.287 E(CDIH)=106.547 | | E(NOE )=884.650 E(PLAN)=54.367 | ------------------------------------------------------------------------------- NBONDS: found 9155 intra-atom interactions NBONDS: found 9158 intra-atom interactions NBONDS: found 9097 intra-atom interactions NBONDS: found 9087 intra-atom interactions NBONDS: found 9063 intra-atom interactions NBONDS: found 9058 intra-atom interactions NBONDS: found 9095 intra-atom interactions NBONDS: found 9038 intra-atom interactions NBONDS: found 9046 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11954.358 E(kin)=5830.901 temperature=2889.456 | | Etotal =6123.457 grad(E)=120.075 E(BOND)=1946.204 E(ANGL)=2442.885 | | E(DIHE)=0.000 E(IMPR)=577.497 E(VDW )=35.850 E(CDIH)=108.335 | | E(NOE )=891.015 E(PLAN)=121.671 | ------------------------------------------------------------------------------- NBONDS: found 9158 intra-atom interactions NBONDS: found 9262 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9330 intra-atom interactions NBONDS: found 9348 intra-atom interactions NBONDS: found 9353 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9357 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=12039.861 E(kin)=5984.434 temperature=2965.538 | | Etotal =6055.427 grad(E)=119.950 E(BOND)=1785.456 E(ANGL)=2534.510 | | E(DIHE)=0.000 E(IMPR)=562.062 E(VDW )=39.839 E(CDIH)=89.685 | | E(NOE )=976.955 E(PLAN)=66.921 | ------------------------------------------------------------------------------- NBONDS: found 9347 intra-atom interactions NBONDS: found 9332 intra-atom interactions NBONDS: found 9305 intra-atom interactions NBONDS: found 9257 intra-atom interactions NBONDS: found 9270 intra-atom interactions NBONDS: found 9333 intra-atom interactions NBONDS: found 9313 intra-atom interactions NBONDS: found 9309 intra-atom interactions NBONDS: found 9280 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11829.345 E(kin)=6466.153 temperature=3204.250 | | Etotal =5363.192 grad(E)=113.495 E(BOND)=1587.813 E(ANGL)=2173.470 | | E(DIHE)=0.000 E(IMPR)=669.187 E(VDW )=38.264 E(CDIH)=87.962 | | E(NOE )=763.400 E(PLAN)=43.096 | ------------------------------------------------------------------------------- NBONDS: found 9251 intra-atom interactions NBONDS: found 9244 intra-atom interactions NBONDS: found 9192 intra-atom interactions NBONDS: found 9174 intra-atom interactions NBONDS: found 9155 intra-atom interactions NBONDS: found 9149 intra-atom interactions NBONDS: found 9156 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9174 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11921.544 E(kin)=6144.872 temperature=3045.042 | | Etotal =5776.672 grad(E)=121.240 E(BOND)=1675.741 E(ANGL)=2350.348 | | E(DIHE)=0.000 E(IMPR)=589.423 E(VDW )=39.647 E(CDIH)=119.715 | | E(NOE )=922.792 E(PLAN)=79.006 | ------------------------------------------------------------------------------- NBONDS: found 9196 intra-atom interactions NBONDS: found 9214 intra-atom interactions NBONDS: found 9271 intra-atom interactions NBONDS: found 9340 intra-atom interactions NBONDS: found 9322 intra-atom interactions NBONDS: found 9337 intra-atom interactions NBONDS: found 9300 intra-atom interactions NBONDS: found 9308 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11620.418 E(kin)=6117.239 temperature=3031.349 | | Etotal =5503.179 grad(E)=117.944 E(BOND)=1685.782 E(ANGL)=2311.041 | | E(DIHE)=0.000 E(IMPR)=626.566 E(VDW )=44.273 E(CDIH)=80.886 | | E(NOE )=695.420 E(PLAN)=59.211 | ------------------------------------------------------------------------------- NBONDS: found 9312 intra-atom interactions NBONDS: found 9308 intra-atom interactions NBONDS: found 9266 intra-atom interactions NBONDS: found 9288 intra-atom interactions NBONDS: found 9275 intra-atom interactions NBONDS: found 9274 intra-atom interactions NBONDS: found 9294 intra-atom interactions NBONDS: found 9298 intra-atom interactions NBONDS: found 9336 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11619.431 E(kin)=5990.118 temperature=2968.355 | | Etotal =5629.313 grad(E)=118.458 E(BOND)=1666.546 E(ANGL)=2337.130 | | E(DIHE)=0.000 E(IMPR)=701.754 E(VDW )=45.923 E(CDIH)=55.038 | | E(NOE )=790.822 E(PLAN)=32.100 | ------------------------------------------------------------------------------- NBONDS: found 9385 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9336 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9341 intra-atom interactions NBONDS: found 9349 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9430 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11661.417 E(kin)=5890.219 temperature=2918.851 | | Etotal =5771.198 grad(E)=120.126 E(BOND)=1874.169 E(ANGL)=2191.030 | | E(DIHE)=0.000 E(IMPR)=753.827 E(VDW )=47.230 E(CDIH)=80.920 | | E(NOE )=791.642 E(PLAN)=32.381 | ------------------------------------------------------------------------------- NBONDS: found 9496 intra-atom interactions NBONDS: found 9533 intra-atom interactions NBONDS: found 9510 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9461 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11868.863 E(kin)=6060.671 temperature=3003.317 | | Etotal =5808.193 grad(E)=119.474 E(BOND)=1714.979 E(ANGL)=2393.930 | | E(DIHE)=0.000 E(IMPR)=688.980 E(VDW )=45.981 E(CDIH)=112.666 | | E(NOE )=814.362 E(PLAN)=37.295 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/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 9456 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19065.696 E(kin)=6060.671 temperature=3003.317 | | Etotal =13005.026 grad(E)=293.240 E(BOND)=4287.448 E(ANGL)=5984.825 | | E(DIHE)=0.000 E(IMPR)=1722.449 E(VDW )=45.981 E(CDIH)=112.666 | | E(NOE )=814.362 E(PLAN)=37.295 | ------------------------------------------------------------------------------- NBONDS: found 9495 intra-atom interactions NBONDS: found 9514 intra-atom interactions NBONDS: found 9514 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9582 intra-atom interactions NBONDS: found 9597 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9601 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13160.439 E(kin)=6591.295 temperature=3266.263 | | Etotal =6569.145 grad(E)=206.200 E(BOND)=2022.226 E(ANGL)=2749.268 | | E(DIHE)=0.000 E(IMPR)=855.661 E(VDW )=48.234 E(CDIH)=108.097 | | E(NOE )=751.948 E(PLAN)=33.710 | ------------------------------------------------------------------------------- NBONDS: found 9594 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9635 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9695 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12339.740 E(kin)=6185.567 temperature=3065.208 | | Etotal =6154.173 grad(E)=194.919 E(BOND)=2047.973 E(ANGL)=2418.262 | | E(DIHE)=0.000 E(IMPR)=676.954 E(VDW )=47.544 E(CDIH)=147.921 | | E(NOE )=784.541 E(PLAN)=30.978 | ------------------------------------------------------------------------------- NBONDS: found 9685 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9523 intra-atom interactions NBONDS: found 9522 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9526 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12185.211 E(kin)=6086.540 temperature=3016.136 | | Etotal =6098.671 grad(E)=200.775 E(BOND)=1930.816 E(ANGL)=2587.838 | | E(DIHE)=0.000 E(IMPR)=721.505 E(VDW )=44.004 E(CDIH)=143.948 | | E(NOE )=629.500 E(PLAN)=41.060 | ------------------------------------------------------------------------------- NBONDS: found 9538 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9432 intra-atom interactions NBONDS: found 9463 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12061.878 E(kin)=6116.887 temperature=3031.174 | | Etotal =5944.991 grad(E)=200.007 E(BOND)=1942.042 E(ANGL)=2453.302 | | E(DIHE)=0.000 E(IMPR)=791.148 E(VDW )=40.693 E(CDIH)=131.260 | | E(NOE )=558.823 E(PLAN)=27.721 | ------------------------------------------------------------------------------- NBONDS: found 9416 intra-atom interactions NBONDS: found 9374 intra-atom interactions NBONDS: found 9383 intra-atom interactions NBONDS: found 9407 intra-atom interactions NBONDS: found 9480 intra-atom interactions NBONDS: found 9463 intra-atom interactions NBONDS: found 9421 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12031.032 E(kin)=5985.300 temperature=2965.968 | | Etotal =6045.731 grad(E)=199.386 E(BOND)=2052.177 E(ANGL)=2528.743 | | E(DIHE)=0.000 E(IMPR)=686.865 E(VDW )=40.060 E(CDIH)=143.046 | | E(NOE )=560.490 E(PLAN)=34.349 | ------------------------------------------------------------------------------- NBONDS: found 9450 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9558 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9624 intra-atom interactions NBONDS: found 9703 intra-atom interactions NBONDS: found 9705 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12130.996 E(kin)=6130.667 temperature=3038.003 | | Etotal =6000.329 grad(E)=197.961 E(BOND)=2109.822 E(ANGL)=2380.383 | | E(DIHE)=0.000 E(IMPR)=741.584 E(VDW )=44.057 E(CDIH)=147.504 | | E(NOE )=548.206 E(PLAN)=28.771 | ------------------------------------------------------------------------------- NBONDS: found 9698 intra-atom interactions NBONDS: found 9765 intra-atom interactions NBONDS: found 9812 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9820 intra-atom interactions NBONDS: found 9916 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12100.726 E(kin)=6185.524 temperature=3065.187 | | Etotal =5915.202 grad(E)=197.673 E(BOND)=1970.378 E(ANGL)=2467.185 | | E(DIHE)=0.000 E(IMPR)=768.312 E(VDW )=45.091 E(CDIH)=117.015 | | E(NOE )=495.742 E(PLAN)=51.479 | ------------------------------------------------------------------------------- NBONDS: found 9917 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9865 intra-atom interactions NBONDS: found 9859 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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 20:52:42 created by user: X-PLOR>ATOM 1 P GUA 1 11.857 4.498 8.286 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 12.914 2.373 9.939 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 11.245 6.111 8.011 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.271 2.770 8.008 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 11.158 7.922 6.992 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 11.380 4.960 8.368 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.683 5.153 6.208 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.562 3.608 6.771 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.746 3.336 7.325 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.348 4.390 5.321 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.361 4.644 6.776 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.592 4.306 5.278 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.703 5.536 4.000 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 10.779 5.178 4.111 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 14.215 2.760 3.773 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.109 5.253 2.867 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.361 1.770 3.074 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.753 2.682 3.096 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.692 2.127 3.537 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 10.913 0.906 3.502 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 9.573 2.747 2.072 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.153 3.712 1.466 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.428 3.116 1.529 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.033 4.825 1.067 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.697 4.257 1.075 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.327 2.197 3.338 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.477 4.551 2.832 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.133 4.560 3.714 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.031 2.695 5.274 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.590 3.580 5.513 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.387 2.099 5.095 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.439 3.844 6.151 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 10.528 4.185 5.905 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.752 3.266 6.753 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.575 4.933 4.360 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.238 3.297 6.912 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.067 3.533 7.019 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 11.403 0.460 7.734 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.436 -0.774 9.243 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 10.084 1.306 6.560 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.360 2.008 7.501 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.501 2.526 6.085 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.247 2.455 6.568 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.214 0.683 6.224 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.888 -0.112 6.157 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.931 -0.060 4.709 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.230 0.690 5.040 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.644 2.015 3.933 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.431 0.497 4.868 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.446 0.457 3.400 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.333 0.832 3.077 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.279 0.741 2.248 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 10.737 0.160 1.080 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.126 -0.221 3.049 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 7.748 0.310 1.744 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 9.220 2.247 1.434 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.383 2.341 0.961 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.683 3.680 1.696 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.692 3.282 0.640 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.221 3.121 2.943 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.345 2.632 3.586 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.096 2.075 3.332 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 7.768 2.613 4.649 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 7.152 -0.217 5.907 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 8.247 0.294 4.331 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.131 -0.014 5.802 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.033 1.751 5.866 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 7.823 1.389 5.783 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 8.189 1.929 4.383 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.483 1.544 5.767 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.534 -1.235 6.924 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.052 0.040 8.230 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 7.537 -0.571 7.873 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.381 -2.250 6.082 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.188 -3.372 5.789 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.248 -1.144 5.849 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.310 -2.467 5.975 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 8.411 -2.541 5.594 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.415 -2.676 4.933 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.486 -2.083 4.423 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 6.169 -0.903 5.410 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.355 -1.642 3.302 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.990 -0.996 3.217 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.480 0.459 4.485 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 8.201 -1.428 3.054 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.257 -0.867 3.411 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.538 -0.138 1.589 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.147 1.734 2.244 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.072 2.070 3.177 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.286 2.474 1.720 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.343 1.813 1.878 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.725 1.916 1.603 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 6.766 2.364 2.816 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.077 2.298 2.683 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.405 -2.653 4.050 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.029 -1.749 3.167 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 6.364 -1.879 5.071 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.786 -2.919 3.907 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.732 -2.230 5.275 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.690 -1.541 4.929 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 7.295 -2.942 4.764 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.780 -5.450 4.772 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 5.773 -4.752 6.323 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.851 -5.625 5.675 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 6.007 -5.414 4.163 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 5.799 -4.405 4.108 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 5.859 -3.876 4.431 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.672 -3.955 4.724 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.580 -4.719 3.540 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 6.127 -4.726 2.722 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.764 -4.458 1.921 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.255 -3.882 2.155 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 4.621 -3.561 2.579 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.563 -3.933 1.482 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.391 -2.046 1.659 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.074 -2.947 1.222 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.227 -2.245 0.678 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.354 -2.766 -0.886 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.735 -0.305 -0.916 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.376 1.393 1.075 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.369 1.926 0.502 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.831 1.043 0.624 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.079 1.435 0.202 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.000 -0.732 1.969 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.369 -1.204 2.948 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 6.022 -2.400 2.334 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 4.476 -1.857 2.695 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.718 -3.604 3.394 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.987 -3.237 1.677 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.013 -3.391 2.656 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 4.383 -3.650 3.376 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.284 -4.200 3.510 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.503 -4.336 2.522 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.178 -4.658 3.284 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.825 -5.815 4.134 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 5.267 -7.066 2.359 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.334 -7.407 3.696 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 4.188 -6.989 1.687 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.403 -5.852 3.030 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 4.267 -5.480 2.397 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.025 -6.370 2.207 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.923 -6.343 1.021 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.078 -5.525 1.742 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.127 -5.613 -0.037 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.064 -3.996 1.563 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.082 -4.092 0.665 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.196 -4.244 1.253 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 1.885 -1.953 1.236 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.902 -3.014 -1.251 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.377 -3.248 -1.874 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 2.349 -3.337 -2.765 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 0.856 -2.922 -1.664 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.604 -2.076 -2.090 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.124 -0.576 -0.660 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.154 0.118 -0.632 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.573 0.134 1.637 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.890 0.102 1.419 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.935 -4.103 -0.509 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 1.992 -1.474 1.808 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.720 -3.347 2.461 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.938 -3.545 1.301 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.791 -5.825 -0.442 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.688 -4.306 -0.086 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.392 -5.755 -0.262 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.382 -5.981 -1.170 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.376 -6.226 0.939 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.606 -5.052 1.992 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.464 -6.890 0.626 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 0.733 -6.701 2.055 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.876 -8.427 0.460 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 2.075 -8.316 0.761 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1.841 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.410 -3.234 -0.649 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.288 -3.733 3.914 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.458 -4.475 2.761 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.420 -4.957 0.442 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.916 -6.044 0.517 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -12.394 -4.587 0.762 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -11.668 -5.221 4.884 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -12.012 -5.956 4.359 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -13.100 -6.742 -0.539 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.673 -5.385 2.841 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.755 -4.075 2.070 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.317 -4.994 3.040 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.436 -4.090 2.804 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.366 -2.787 2.188 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -13.159 -2.044 4.110 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -12.617 -3.133 5.379 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.337 -3.333 1.973 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.093 -2.627 5.120 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -15.211 -3.332 -0.491 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.509 -3.719 0.955 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -14.538 -2.417 0.890 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -13.519 -3.218 6.124 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.916 -4.062 4.523 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -14.621 -4.617 5.352 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.201 -5.418 2.042 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -15.482 -3.937 5.690 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -13.954 -4.705 6.995 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.236 -5.374 -0.752 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.021 -4.961 1.452 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -13.954 -4.740 4.286 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.819 -2.736 0.685 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.807 -2.193 2.442 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.482 -2.436 1.993 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -12.971 -2.416 3.592 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.642 -2.222 1.295 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.443 -1.681 1.817 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.763 -2.123 3.126 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.555 -2.567 3.766 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -15.431 -2.007 4.262 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.660 -1.589 4.086 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -14.615 -1.134 5.590 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -14.710 0.267 3.420 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.842 0.169 3.463 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.654 0.848 4.868 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -13.273 1.490 5.038 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.663 0.086 -1.598 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -13.660 0.358 3.589 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.275 0.093 0.557 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.887 1.265 1.052 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.481 -0.580 0.240 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -15.080 -0.572 -0.456 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -15.244 0.419 -0.234 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -13.503 0.436 4.365 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.581 2.228 3.861 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -15.215 0.097 0.015 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.325 -0.674 -1.575 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -16.011 -0.512 0.548 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -16.000 -0.129 -1.246 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.139 -0.123 -2.228 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.637 -0.715 0.392 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -14.358 -0.926 -0.056 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -13.243 -1.753 -0.324 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.993 -1.109 0.983 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -14.339 1.615 2.145 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.048 0.469 2.984 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.039 2.139 0.042 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.749 1.870 1.687 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.320 0.808 1.567 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.214 0.585 2.304 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.269 2.349 4.849 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -11.424 2.377 6.614 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -14.730 3.227 2.128 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.914 2.581 3.650 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.460 3.544 3.158 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -10.927 4.409 5.227 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.827 4.730 2.827 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.817 4.819 4.774 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -10.840 4.317 3.624 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.025 5.374 1.570 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.316 4.875 4.349 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.240 4.994 1.199 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.162 4.541 4.372 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -11.515 3.315 3.949 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.450 3.557 1.224 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.071 3.105 1.868 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.366 4.329 1.540 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -14.330 3.525 -1.852 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.563 5.543 4.200 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.015 5.835 2.158 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.916 5.323 3.851 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.736 3.945 -0.942 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.176 3.748 5.129 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.269 4.539 2.139 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.114 4.936 1.347 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.196 4.462 1.479 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.420 4.916 2.349 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -12.616 6.383 0.580 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.518 5.506 3.732 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.008 3.990 1.619 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -8.740 5.759 3.816 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -10.146 6.711 2.953 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -10.198 7.241 1.685 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -8.630 7.051 4.294 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.177 6.519 3.785 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.556 8.051 3.177 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.444 7.507 3.182 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.127 6.630 3.393 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.806 7.917 0.929 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.125 5.690 3.349 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.213 7.018 2.849 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.656 6.563 1.607 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.314 6.192 1.724 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.067 6.048 0.687 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -7.680 8.089 1.036 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -8.152 6.142 -0.569 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -8.224 7.504 -2.307 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.373 7.408 -1.474 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -8.243 7.274 -1.718 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.499 7.623 -1.482 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.726 8.208 -0.577 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -8.608 7.770 2.395 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.375 9.261 -0.005 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -8.749 7.160 1.179 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.055 6.583 2.822 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.314 5.994 2.100 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.435 5.128 2.685 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -7.217 6.445 -0.299 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.882 4.733 1.409 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.614 6.230 1.237 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.494 7.548 3.044 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -7.115 6.138 2.194 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -5.880 5.586 2.123 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -7.105 6.128 0.827 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.290 6.786 2.528 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.006 8.533 1.712 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.671 8.976 -1.099 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.230 7.165 0.127 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.160 8.248 1.154 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.874 7.648 -0.452 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -6.124 6.998 -0.602 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.836 7.131 -0.893 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.962 5.629 -0.536 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.807 8.103 -1.345 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -6.171 6.285 -2.196 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.142 5.417 -0.444 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.389 7.054 -1.741 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -4.582 7.343 -0.258 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.404 5.903 -2.124 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.047 6.456 -3.642 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -4.045 5.009 -3.319 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.283 6.755 -3.188 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.294 6.636 -4.338 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.305 7.552 -4.565 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.171 7.692 -4.961 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.871 8.272 -4.594 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.288 7.575 -2.566 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.767 6.612 1.096 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -5.590 6.604 0.447 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -5.421 5.483 0.211 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.836 6.519 -1.236 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.553 7.108 -1.724 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.407 7.727 -1.144 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.367 7.900 0.084 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.574 6.460 -1.974 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.121 6.148 -0.460 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -4.915 6.514 -3.305 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.254 7.959 -2.863 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -4.260 8.613 -3.507 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.634 7.473 -2.867 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.634 6.793 -3.425 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -3.508 5.784 -2.809 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.554 6.199 -0.158 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.990 5.608 -3.736 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.314 5.689 -4.620 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.186 5.624 -3.452 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.771 3.794 -4.618 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.214 4.564 -3.549 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.521 4.034 -2.864 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.280 3.618 -3.741 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.284 5.395 -0.418 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.616 4.020 -2.086 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.867 3.088 -2.646 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.071 1.701 -4.838 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -1.718 3.602 -0.853 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.467 4.537 -0.664 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -2.002 3.306 -0.131 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.407 2.222 1.285 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -0.756 2.056 0.354 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -1.453 5.058 0.164 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -3.106 2.764 -1.918 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.046 4.613 -4.143 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.322 2.758 -4.077 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -2.307 4.142 -4.577 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.579 4.262 -4.432 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.473 5.108 -3.416 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.801 3.940 -2.481 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.238 5.837 -3.789 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -0.810 6.003 -5.920 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -0.865 5.820 -6.923 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.079 5.396 -6.593 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.122 4.876 -6.129 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.856 4.968 -5.952 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.991 4.036 -5.138 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.205 4.992 -4.840 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.244 3.298 -6.075 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.496 2.905 -6.192 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.232 0.995 -5.944 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -1.053 1.920 -5.576 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.362 2.128 -4.757 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.809 1.317 -3.796 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.643 3.008 -3.098 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.836 3.549 -1.485 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.514 1.687 -2.994 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -0.945 0.538 -3.187 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.465 1.979 -2.503 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 0.134 2.953 -0.987 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.006 2.213 0.314 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.175 2.531 -0.385 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.596 1.369 -0.814 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.522 3.699 -1.069 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.737 2.461 -1.366 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.647 1.783 -5.454 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.653 1.635 -4.428 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.217 1.233 -5.204 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.790 1.976 -5.888 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 1.005 3.268 -5.257 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.247 3.127 -3.647 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.126 2.764 -5.203 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.407 3.035 -7.132 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.009 3.434 -8.040 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.309 1.442 -8.392 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 2.292 3.092 -6.526 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.936 0.561 -7.035 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.532 2.716 -5.879 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.082 2.100 -6.928 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.413 -0.910 -6.238 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 2.112 -0.076 -6.682 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.719 -0.982 -5.988 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.534 -0.999 -5.533 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 0.876 -0.424 -3.853 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.253 0.637 -4.632 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.207 2.005 -3.793 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.466 1.167 -3.138 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.769 1.231 -4.471 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 0.892 -0.655 -2.765 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.583 2.608 -2.592 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.192 2.332 -1.065 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.671 1.964 -0.120 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.351 1.659 -0.616 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.058 1.104 -0.307 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 2.307 3.098 -2.402 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 0.675 2.251 -1.973 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.577 -0.950 -5.289 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 3.027 0.584 -4.171 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.415 0.719 -5.472 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 3.036 -1.350 -4.687 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.759 -0.096 -5.960 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 3.093 1.695 -4.053 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.651 -0.015 -6.099 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.588 0.049 -7.523 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 2.733 -0.519 -7.790 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 2.954 1.200 -7.769 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.114 -1.054 -6.861 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.081 -1.124 -6.522 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.190 -1.754 -5.985 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.415 -0.511 -6.025 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.533 -2.130 -5.887 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.422 -0.718 -5.554 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.971 -1.346 -4.942 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.919 -2.353 -4.250 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.173 -1.545 -3.889 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.519 -0.187 -4.098 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.186 0.721 -4.374 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.785 0.446 -4.032 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 5.212 0.621 -3.548 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.274 -0.151 -2.141 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.424 0.072 -2.437 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.136 0.561 -0.073 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.652 1.606 -2.197 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.393 2.646 -0.726 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.938 1.474 -3.030 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 4.223 1.733 -3.712 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.558 -1.706 -4.655 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.458 -1.061 -3.652 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.454 -2.868 -4.577 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 4.945 -2.118 -5.166 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.047 -0.924 -5.810 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.733 -0.647 -4.333 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.652 -0.433 -5.886 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 6.549 -2.180 -7.309 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.704 -0.453 -7.612 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.887 0.690 -7.287 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 7.066 -1.522 -5.840 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.514 -2.720 -5.119 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.859 -1.222 -4.941 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 8.021 -3.026 -4.894 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 9.014 -0.699 -5.921 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.487 -0.621 -5.428 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.294 -2.806 -3.742 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.193 -1.637 -3.909 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.184 -2.453 -3.302 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.816 -0.070 -3.120 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 8.218 -0.245 -2.612 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.550 -2.455 -0.294 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 7.857 0.909 -1.260 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.014 -0.557 0.047 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.346 -2.547 0.672 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.840 -0.762 0.026 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.633 1.500 -0.301 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.095 0.616 0.189 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 8.108 -0.659 -0.314 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.386 2.993 0.025 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.962 -0.178 -1.312 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.008 0.885 -2.913 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.490 -2.056 -3.245 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.056 -1.305 -2.662 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.938 -2.713 -3.262 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.528 -0.993 -2.693 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.241 -3.072 -2.672 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.357 -1.953 -2.002 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.406 -1.228 -4.093 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.935 -0.581 -4.144 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.910 -2.883 -4.250 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.347 -1.854 -5.321 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.464 -1.614 -5.796 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.510 0.034 -5.874 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.735 -0.183 -4.702 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.673 -2.899 -3.104 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.778 -3.021 -3.383 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.188 -3.009 -3.155 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.722 -2.759 -2.402 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.128 -2.803 -2.732 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.837 -1.832 -1.914 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.305 -1.614 -1.970 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.483 -0.621 -0.679 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.400 0.155 -2.076 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.960 -0.190 -2.252 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.334 -1.122 -2.448 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.909 0.693 -1.543 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 10.629 0.228 -0.128 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.735 1.205 -0.540 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 10.362 1.384 -1.707 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 9.504 1.444 0.388 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.158 2.361 -0.006 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 6.762 2.257 1.285 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.471 0.513 -2.116 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.579 -0.682 -1.495 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.502 -0.294 -1.601 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 9.967 -2.583 -0.104 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.887 -2.510 -1.130 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.446 0.175 -2.041 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.683 -1.668 -2.100 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.816 0.436 -2.953 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.823 -2.315 -2.743 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.136 -1.719 -3.513 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 14.421 -2.431 -3.083 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.345 -3.417 -3.017 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.801 -3.746 -1.315 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.755 -3.152 -1.160 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 13.246 -2.161 -2.084 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.962 -2.710 -2.268 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.916 -3.020 -1.325 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.575 0.015 -2.320 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.479 -1.536 0.785 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.273 -1.663 0.770 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.802 0.501 0.233 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.992 1.844 -0.304 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 12.156 1.023 -0.442 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.732 -0.658 -0.007 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.905 2.096 0.320 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.471 3.244 1.191 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.278 2.043 -0.016 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.275 2.234 -1.086 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.891 1.788 -0.603 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.948 2.116 -1.009 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.848 2.316 -0.051 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 12.075 2.607 -1.298 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 9.291 2.204 -0.381 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.801 -0.873 1.004 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.691 0.517 1.397 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.800 -0.424 0.423 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 13.525 0.456 -1.494 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.274 -1.735 -0.827 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.442 1.421 -0.224 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 12.686 -4.213 1.422 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.938 1.537 -0.130 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 =6059.800 grad(E)=196.050 E(BOND)=1994.081 E(ANGL)=2455.214 | | E(DIHE)=0.000 E(IMPR)=792.932 E(VDW )=46.131 E(CDIH)=83.741 | | E(NOE )=651.864 E(PLAN)=35.838 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 6059.80 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 19676 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =24711.309 grad(E)=184.081 E(BOND)=2487.071 E(ANGL)=6377.399 | | E(DIHE)=0.000 E(IMPR)=1795.491 E(VDW )=221.747 E(CDIH)=1325.139 | | E(NOE )=12051.562 E(PLAN)=452.899 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 24711.3 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9871 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=15359.190 E(kin)=6028.476 temperature=2987.363 | | Etotal =9330.714 grad(E)=234.908 E(BOND)=1994.081 E(ANGL)=2455.214 | | E(DIHE)=0.000 E(IMPR)=792.932 E(VDW )=51.162 E(CDIH)=3349.624 | | E(NOE )=651.864 E(PLAN)=35.838 | ------------------------------------------------------------------------------- NBONDS: found 9871 intra-atom interactions NBONDS: found 9884 intra-atom interactions NBONDS: found 9919 intra-atom interactions NBONDS: found 9930 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 9989 intra-atom interactions NBONDS: found 10011 intra-atom interactions NBONDS: found 10034 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10076 intra-atom interactions NBONDS: found 10100 intra-atom interactions NBONDS: found 10025 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12310.471 E(kin)=6101.004 temperature=3023.304 | | Etotal =6209.468 grad(E)=194.571 E(BOND)=1873.785 E(ANGL)=2823.946 | | E(DIHE)=0.000 E(IMPR)=761.658 E(VDW )=51.408 E(CDIH)=119.106 | | E(NOE )=528.947 E(PLAN)=50.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02485 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10021 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12316.089 E(kin)=6101.004 temperature=3023.304 | | Etotal =6215.086 grad(E)=194.571 E(BOND)=1873.785 E(ANGL)=2823.946 | | E(DIHE)=0.000 E(IMPR)=761.658 E(VDW )=57.026 E(CDIH)=119.106 | | E(NOE )=528.947 E(PLAN)=50.617 | ------------------------------------------------------------------------------- NBONDS: found 10022 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 10065 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10075 intra-atom interactions NBONDS: found 10075 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10125 intra-atom interactions NBONDS: found 10144 intra-atom interactions NBONDS: found 10121 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11860.729 E(kin)=6044.408 temperature=2995.258 | | Etotal =5816.322 grad(E)=186.945 E(BOND)=1727.031 E(ANGL)=2519.150 | | E(DIHE)=0.000 E(IMPR)=639.638 E(VDW )=64.312 E(CDIH)=104.278 | | E(NOE )=716.534 E(PLAN)=45.379 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03285 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10133 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11867.798 E(kin)=6044.408 temperature=2995.258 | | Etotal =5823.391 grad(E)=186.946 E(BOND)=1727.031 E(ANGL)=2519.150 | | E(DIHE)=0.000 E(IMPR)=639.638 E(VDW )=71.380 E(CDIH)=104.278 | | E(NOE )=716.534 E(PLAN)=45.379 | ------------------------------------------------------------------------------- NBONDS: found 10127 intra-atom interactions NBONDS: found 10215 intra-atom interactions NBONDS: found 10201 intra-atom interactions NBONDS: found 10135 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10179 intra-atom interactions NBONDS: found 10189 intra-atom interactions NBONDS: found 10206 intra-atom interactions NBONDS: found 10221 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10258 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11276.440 E(kin)=5648.999 temperature=2799.316 | | Etotal =5627.441 grad(E)=194.272 E(BOND)=1782.058 E(ANGL)=2360.916 | | E(DIHE)=0.000 E(IMPR)=691.527 E(VDW )=74.364 E(CDIH)=71.998 | | E(NOE )=628.363 E(PLAN)=18.214 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982216 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10220 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11284.746 E(kin)=5648.999 temperature=2799.316 | | Etotal =5635.747 grad(E)=194.273 E(BOND)=1782.058 E(ANGL)=2360.916 | | E(DIHE)=0.000 E(IMPR)=691.527 E(VDW )=82.671 E(CDIH)=71.998 | | E(NOE )=628.363 E(PLAN)=18.214 | ------------------------------------------------------------------------------- NBONDS: found 10210 intra-atom interactions NBONDS: found 10261 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10218 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10165 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10150 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10271 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10921.075 E(kin)=5892.777 temperature=2920.119 | | Etotal =5028.298 grad(E)=182.713 E(BOND)=1635.873 E(ANGL)=2080.231 | | E(DIHE)=0.000 E(IMPR)=645.580 E(VDW )=80.718 E(CDIH)=37.911 | | E(NOE )=512.597 E(PLAN)=35.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04290 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10302 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10929.999 E(kin)=5892.777 temperature=2920.119 | | Etotal =5037.222 grad(E)=182.714 E(BOND)=1635.873 E(ANGL)=2080.231 | | E(DIHE)=0.000 E(IMPR)=645.580 E(VDW )=89.642 E(CDIH)=37.911 | | E(NOE )=512.597 E(PLAN)=35.389 | ------------------------------------------------------------------------------- NBONDS: found 10326 intra-atom interactions NBONDS: found 10306 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10329 intra-atom interactions NBONDS: found 10319 intra-atom interactions NBONDS: found 10362 intra-atom interactions NBONDS: found 10365 intra-atom interactions NBONDS: found 10413 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10468 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10921.344 E(kin)=5325.773 temperature=2639.144 | | Etotal =5595.572 grad(E)=188.454 E(BOND)=1751.138 E(ANGL)=2517.812 | | E(DIHE)=0.000 E(IMPR)=592.514 E(VDW )=94.167 E(CDIH)=60.735 | | E(NOE )=549.603 E(PLAN)=29.604 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.959689 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10500 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10931.779 E(kin)=5325.773 temperature=2639.144 | | Etotal =5606.006 grad(E)=188.455 E(BOND)=1751.138 E(ANGL)=2517.812 | | E(DIHE)=0.000 E(IMPR)=592.514 E(VDW )=104.601 E(CDIH)=60.735 | | E(NOE )=549.603 E(PLAN)=29.604 | ------------------------------------------------------------------------------- NBONDS: found 10555 intra-atom interactions NBONDS: found 10571 intra-atom interactions NBONDS: found 10565 intra-atom interactions NBONDS: found 10514 intra-atom interactions NBONDS: found 10548 intra-atom interactions NBONDS: found 10615 intra-atom interactions NBONDS: found 10597 intra-atom interactions NBONDS: found 10611 intra-atom interactions NBONDS: found 10554 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11057.910 E(kin)=5517.037 temperature=2733.923 | | Etotal =5540.873 grad(E)=187.875 E(BOND)=1731.043 E(ANGL)=2463.609 | | E(DIHE)=0.000 E(IMPR)=568.546 E(VDW )=105.486 E(CDIH)=65.044 | | E(NOE )=579.788 E(PLAN)=27.358 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01256 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10559 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11069.593 E(kin)=5517.037 temperature=2733.923 | | Etotal =5552.556 grad(E)=187.876 E(BOND)=1731.043 E(ANGL)=2463.609 | | E(DIHE)=0.000 E(IMPR)=568.546 E(VDW )=117.169 E(CDIH)=65.044 | | E(NOE )=579.788 E(PLAN)=27.358 | ------------------------------------------------------------------------------- NBONDS: found 10514 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10496 intra-atom interactions NBONDS: found 10476 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10445 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10449 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10665.335 E(kin)=5361.676 temperature=2656.936 | | Etotal =5303.658 grad(E)=187.155 E(BOND)=1618.441 E(ANGL)=2199.751 | | E(DIHE)=0.000 E(IMPR)=672.223 E(VDW )=113.079 E(CDIH)=54.493 | | E(NOE )=608.098 E(PLAN)=37.573 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00262 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10473 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10677.863 E(kin)=5361.676 temperature=2656.936 | | Etotal =5316.186 grad(E)=187.156 E(BOND)=1618.441 E(ANGL)=2199.751 | | E(DIHE)=0.000 E(IMPR)=672.223 E(VDW )=125.607 E(CDIH)=54.493 | | E(NOE )=608.098 E(PLAN)=37.573 | ------------------------------------------------------------------------------- NBONDS: found 10448 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10398 intra-atom interactions NBONDS: found 10406 intra-atom interactions NBONDS: found 10356 intra-atom interactions NBONDS: found 10284 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10314 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10469.495 E(kin)=5191.258 temperature=2572.486 | | Etotal =5278.237 grad(E)=184.191 E(BOND)=1738.617 E(ANGL)=2147.477 | | E(DIHE)=0.000 E(IMPR)=612.666 E(VDW )=112.692 E(CDIH)=68.724 | | E(NOE )=576.007 E(PLAN)=22.054 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989418 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10333 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10481.870 E(kin)=5191.258 temperature=2572.486 | | Etotal =5290.613 grad(E)=184.192 E(BOND)=1738.617 E(ANGL)=2147.477 | | E(DIHE)=0.000 E(IMPR)=612.666 E(VDW )=125.067 E(CDIH)=68.724 | | E(NOE )=576.007 E(PLAN)=22.054 | ------------------------------------------------------------------------------- NBONDS: found 10309 intra-atom interactions NBONDS: found 10334 intra-atom interactions NBONDS: found 10308 intra-atom interactions NBONDS: found 10254 intra-atom interactions NBONDS: found 10296 intra-atom interactions NBONDS: found 10239 intra-atom interactions NBONDS: found 10234 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10255 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10004.089 E(kin)=5082.004 temperature=2518.346 | | Etotal =4922.085 grad(E)=187.048 E(BOND)=1621.885 E(ANGL)=2183.624 | | E(DIHE)=0.000 E(IMPR)=547.621 E(VDW )=124.062 E(CDIH)=19.979 | | E(NOE )=396.728 E(PLAN)=28.185 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987587 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10275 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10017.782 E(kin)=5082.004 temperature=2518.346 | | Etotal =4935.778 grad(E)=187.048 E(BOND)=1621.885 E(ANGL)=2183.624 | | E(DIHE)=0.000 E(IMPR)=547.621 E(VDW )=137.756 E(CDIH)=19.979 | | E(NOE )=396.728 E(PLAN)=28.185 | ------------------------------------------------------------------------------- NBONDS: found 10257 intra-atom interactions NBONDS: found 10245 intra-atom interactions NBONDS: found 10300 intra-atom interactions NBONDS: found 10400 intra-atom interactions NBONDS: found 10399 intra-atom interactions NBONDS: found 10406 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10462 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9926.662 E(kin)=4822.561 temperature=2389.782 | | Etotal =5104.101 grad(E)=180.618 E(BOND)=1666.439 E(ANGL)=2103.544 | | E(DIHE)=0.000 E(IMPR)=661.169 E(VDW )=146.502 E(CDIH)=34.686 | | E(NOE )=460.624 E(PLAN)=31.136 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955913 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10513 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9942.881 E(kin)=4822.561 temperature=2389.782 | | Etotal =5120.320 grad(E)=180.620 E(BOND)=1666.439 E(ANGL)=2103.544 | | E(DIHE)=0.000 E(IMPR)=661.169 E(VDW )=162.721 E(CDIH)=34.686 | | E(NOE )=460.624 E(PLAN)=31.136 | ------------------------------------------------------------------------------- NBONDS: found 10530 intra-atom interactions NBONDS: found 10571 intra-atom interactions NBONDS: found 10549 intra-atom interactions NBONDS: found 10527 intra-atom interactions NBONDS: found 10556 intra-atom interactions NBONDS: found 10546 intra-atom interactions NBONDS: found 10510 intra-atom interactions NBONDS: found 10539 intra-atom interactions NBONDS: found 10535 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9957.154 E(kin)=4797.540 temperature=2377.383 | | Etotal =5159.614 grad(E)=182.123 E(BOND)=1609.691 E(ANGL)=2186.275 | | E(DIHE)=0.000 E(IMPR)=649.658 E(VDW )=194.932 E(CDIH)=19.815 | | E(NOE )=463.364 E(PLAN)=35.879 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.970360 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10568 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9979.042 E(kin)=4797.540 temperature=2377.383 | | Etotal =5181.502 grad(E)=182.123 E(BOND)=1609.691 E(ANGL)=2186.275 | | E(DIHE)=0.000 E(IMPR)=649.658 E(VDW )=216.821 E(CDIH)=19.815 | | E(NOE )=463.364 E(PLAN)=35.879 | ------------------------------------------------------------------------------- NBONDS: found 10534 intra-atom interactions NBONDS: found 10583 intra-atom interactions NBONDS: found 10561 intra-atom interactions NBONDS: found 10582 intra-atom interactions NBONDS: found 10587 intra-atom interactions NBONDS: found 10625 intra-atom interactions NBONDS: found 10658 intra-atom interactions NBONDS: found 10659 intra-atom interactions NBONDS: found 10623 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9670.005 E(kin)=4771.677 temperature=2364.566 | | Etotal =4898.328 grad(E)=182.694 E(BOND)=1483.307 E(ANGL)=2199.732 | | E(DIHE)=0.000 E(IMPR)=575.988 E(VDW )=218.459 E(CDIH)=29.883 | | E(NOE )=362.210 E(PLAN)=28.750 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985236 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10623 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9694.513 E(kin)=4771.677 temperature=2364.566 | | Etotal =4922.836 grad(E)=182.698 E(BOND)=1483.307 E(ANGL)=2199.732 | | E(DIHE)=0.000 E(IMPR)=575.988 E(VDW )=242.967 E(CDIH)=29.883 | | E(NOE )=362.210 E(PLAN)=28.750 | ------------------------------------------------------------------------------- NBONDS: found 10612 intra-atom interactions NBONDS: found 10598 intra-atom interactions NBONDS: found 10647 intra-atom interactions NBONDS: found 10726 intra-atom interactions NBONDS: found 10687 intra-atom interactions NBONDS: found 10654 intra-atom interactions NBONDS: found 10593 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9668.094 E(kin)=4751.967 temperature=2354.799 | | Etotal =4916.126 grad(E)=179.573 E(BOND)=1528.471 E(ANGL)=2105.524 | | E(DIHE)=0.000 E(IMPR)=544.267 E(VDW )=227.625 E(CDIH)=34.077 | | E(NOE )=441.794 E(PLAN)=34.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00204 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10576 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9693.527 E(kin)=4751.967 temperature=2354.799 | | Etotal =4941.560 grad(E)=179.575 E(BOND)=1528.471 E(ANGL)=2105.524 | | E(DIHE)=0.000 E(IMPR)=544.267 E(VDW )=253.058 E(CDIH)=34.077 | | E(NOE )=441.794 E(PLAN)=34.370 | ------------------------------------------------------------------------------- NBONDS: found 10555 intra-atom interactions NBONDS: found 10562 intra-atom interactions NBONDS: found 10589 intra-atom interactions NBONDS: found 10575 intra-atom interactions NBONDS: found 10563 intra-atom interactions NBONDS: found 10546 intra-atom interactions NBONDS: found 10590 intra-atom interactions NBONDS: found 10545 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9459.678 E(kin)=4548.796 temperature=2254.119 | | Etotal =4910.882 grad(E)=180.802 E(BOND)=1566.089 E(ANGL)=2119.538 | | E(DIHE)=0.000 E(IMPR)=554.007 E(VDW )=247.623 E(CDIH)=3.524 | | E(NOE )=399.275 E(PLAN)=20.826 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980052 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10550 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9487.345 E(kin)=4548.796 temperature=2254.119 | | Etotal =4938.549 grad(E)=180.805 E(BOND)=1566.089 E(ANGL)=2119.538 | | E(DIHE)=0.000 E(IMPR)=554.007 E(VDW )=275.290 E(CDIH)=3.524 | | E(NOE )=399.275 E(PLAN)=20.826 | ------------------------------------------------------------------------------- NBONDS: found 10585 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10508 intra-atom interactions NBONDS: found 10489 intra-atom interactions NBONDS: found 10433 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9194.921 E(kin)=4474.166 temperature=2217.137 | | Etotal =4720.755 grad(E)=177.165 E(BOND)=1504.232 E(ANGL)=2023.655 | | E(DIHE)=0.000 E(IMPR)=540.949 E(VDW )=264.035 E(CDIH)=13.296 | | E(NOE )=331.356 E(PLAN)=43.231 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985394 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10392 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9224.264 E(kin)=4474.166 temperature=2217.137 | | Etotal =4750.098 grad(E)=177.168 E(BOND)=1504.232 E(ANGL)=2023.655 | | E(DIHE)=0.000 E(IMPR)=540.949 E(VDW )=293.378 E(CDIH)=13.296 | | E(NOE )=331.356 E(PLAN)=43.231 | ------------------------------------------------------------------------------- NBONDS: found 10327 intra-atom interactions NBONDS: found 10267 intra-atom interactions NBONDS: found 10249 intra-atom interactions NBONDS: found 10242 intra-atom interactions NBONDS: found 10179 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10180 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8940.762 E(kin)=4346.574 temperature=2153.910 | | Etotal =4594.187 grad(E)=179.490 E(BOND)=1426.094 E(ANGL)=1941.500 | | E(DIHE)=0.000 E(IMPR)=599.082 E(VDW )=268.272 E(CDIH)=16.452 | | E(NOE )=313.326 E(PLAN)=29.462 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979050 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10169 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8970.502 E(kin)=4346.574 temperature=2153.910 | | Etotal =4623.928 grad(E)=179.492 E(BOND)=1426.094 E(ANGL)=1941.500 | | E(DIHE)=0.000 E(IMPR)=599.082 E(VDW )=298.012 E(CDIH)=16.452 | | E(NOE )=313.326 E(PLAN)=29.462 | ------------------------------------------------------------------------------- NBONDS: found 10180 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10113 intra-atom interactions NBONDS: found 10058 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9931 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8896.302 E(kin)=4358.242 temperature=2159.692 | | Etotal =4538.059 grad(E)=175.477 E(BOND)=1445.927 E(ANGL)=1858.247 | | E(DIHE)=0.000 E(IMPR)=594.744 E(VDW )=237.095 E(CDIH)=22.150 | | E(NOE )=358.095 E(PLAN)=21.802 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00451 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9929 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8922.299 E(kin)=4358.242 temperature=2159.692 | | Etotal =4564.057 grad(E)=175.481 E(BOND)=1445.927 E(ANGL)=1858.247 | | E(DIHE)=0.000 E(IMPR)=594.744 E(VDW )=263.092 E(CDIH)=22.150 | | E(NOE )=358.095 E(PLAN)=21.802 | ------------------------------------------------------------------------------- NBONDS: found 9912 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9716 intra-atom interactions NBONDS: found 9722 intra-atom interactions NBONDS: found 9656 intra-atom interactions NBONDS: found 9537 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8586.824 E(kin)=4304.807 temperature=2133.212 | | Etotal =4282.017 grad(E)=174.135 E(BOND)=1387.313 E(ANGL)=1733.364 | | E(DIHE)=0.000 E(IMPR)=559.208 E(VDW )=209.321 E(CDIH)=11.258 | | E(NOE )=353.200 E(PLAN)=28.353 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01582 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9559 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8609.707 E(kin)=4304.807 temperature=2133.212 | | Etotal =4304.901 grad(E)=174.137 E(BOND)=1387.313 E(ANGL)=1733.364 | | E(DIHE)=0.000 E(IMPR)=559.208 E(VDW )=232.204 E(CDIH)=11.258 | | E(NOE )=353.200 E(PLAN)=28.353 | ------------------------------------------------------------------------------- NBONDS: found 9548 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9453 intra-atom interactions NBONDS: found 9474 intra-atom interactions NBONDS: found 9423 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8547.409 E(kin)=4085.100 temperature=2024.339 | | Etotal =4462.309 grad(E)=165.236 E(BOND)=1447.302 E(ANGL)=1785.470 | | E(DIHE)=0.000 E(IMPR)=539.871 E(VDW )=242.711 E(CDIH)=20.404 | | E(NOE )=394.571 E(PLAN)=31.980 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987482 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9423 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8574.126 E(kin)=4085.100 temperature=2024.339 | | Etotal =4489.026 grad(E)=165.239 E(BOND)=1447.302 E(ANGL)=1785.470 | | E(DIHE)=0.000 E(IMPR)=539.871 E(VDW )=269.428 E(CDIH)=20.404 | | E(NOE )=394.571 E(PLAN)=31.980 | ------------------------------------------------------------------------------- NBONDS: found 9480 intra-atom interactions NBONDS: found 9466 intra-atom interactions NBONDS: found 9383 intra-atom interactions NBONDS: found 9370 intra-atom interactions NBONDS: found 9396 intra-atom interactions NBONDS: found 9356 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8401.472 E(kin)=4151.503 temperature=2057.244 | | Etotal =4249.969 grad(E)=168.247 E(BOND)=1401.954 E(ANGL)=1704.363 | | E(DIHE)=0.000 E(IMPR)=521.101 E(VDW )=260.455 E(CDIH)=13.540 | | E(NOE )=323.010 E(PLAN)=25.546 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02862 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9287 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8429.923 E(kin)=4151.503 temperature=2057.244 | | Etotal =4278.420 grad(E)=168.250 E(BOND)=1401.954 E(ANGL)=1704.363 | | E(DIHE)=0.000 E(IMPR)=521.101 E(VDW )=288.905 E(CDIH)=13.540 | | E(NOE )=323.010 E(PLAN)=25.546 | ------------------------------------------------------------------------------- NBONDS: found 9299 intra-atom interactions NBONDS: found 9195 intra-atom interactions NBONDS: found 9163 intra-atom interactions NBONDS: found 9168 intra-atom interactions NBONDS: found 9179 intra-atom interactions NBONDS: found 9153 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8026.391 E(kin)=4062.122 temperature=2012.952 | | Etotal =3964.269 grad(E)=159.164 E(BOND)=1334.233 E(ANGL)=1607.288 | | E(DIHE)=0.000 E(IMPR)=488.894 E(VDW )=248.236 E(CDIH)=13.456 | | E(NOE )=250.828 E(PLAN)=21.334 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03228 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9185 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8053.374 E(kin)=4062.122 temperature=2012.952 | | Etotal =3991.252 grad(E)=159.169 E(BOND)=1334.233 E(ANGL)=1607.288 | | E(DIHE)=0.000 E(IMPR)=488.894 E(VDW )=275.218 E(CDIH)=13.456 | | E(NOE )=250.828 E(PLAN)=21.334 | ------------------------------------------------------------------------------- NBONDS: found 9146 intra-atom interactions NBONDS: found 9130 intra-atom interactions NBONDS: found 9144 intra-atom interactions NBONDS: found 9084 intra-atom interactions NBONDS: found 9087 intra-atom interactions NBONDS: found 9016 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7799.229 E(kin)=3997.158 temperature=1980.759 | | Etotal =3802.071 grad(E)=159.958 E(BOND)=1153.652 E(ANGL)=1625.451 | | E(DIHE)=0.000 E(IMPR)=464.515 E(VDW )=240.683 E(CDIH)=17.088 | | E(NOE )=272.511 E(PLAN)=28.172 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04250 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9010 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7824.891 E(kin)=3997.158 temperature=1980.759 | | Etotal =3827.733 grad(E)=159.966 E(BOND)=1153.652 E(ANGL)=1625.451 | | E(DIHE)=0.000 E(IMPR)=464.515 E(VDW )=266.344 E(CDIH)=17.088 | | E(NOE )=272.511 E(PLAN)=28.172 | ------------------------------------------------------------------------------- NBONDS: found 9003 intra-atom interactions NBONDS: found 8972 intra-atom interactions NBONDS: found 8926 intra-atom interactions NBONDS: found 8897 intra-atom interactions NBONDS: found 8939 intra-atom interactions NBONDS: found 8893 intra-atom interactions NBONDS: found 8872 intra-atom interactions NBONDS: found 8850 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7520.947 E(kin)=3764.521 temperature=1865.478 | | Etotal =3756.426 grad(E)=159.639 E(BOND)=1206.761 E(ANGL)=1540.175 | | E(DIHE)=0.000 E(IMPR)=476.757 E(VDW )=245.427 E(CDIH)=21.393 | | E(NOE )=244.612 E(PLAN)=21.301 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00837 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8831 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7546.998 E(kin)=3764.521 temperature=1865.478 | | Etotal =3782.477 grad(E)=159.639 E(BOND)=1206.761 E(ANGL)=1540.175 | | E(DIHE)=0.000 E(IMPR)=476.757 E(VDW )=271.478 E(CDIH)=21.393 | | E(NOE )=244.612 E(PLAN)=21.301 | ------------------------------------------------------------------------------- NBONDS: found 8816 intra-atom interactions NBONDS: found 8811 intra-atom interactions NBONDS: found 8757 intra-atom interactions NBONDS: found 8785 intra-atom interactions NBONDS: found 8790 intra-atom interactions NBONDS: found 8820 intra-atom interactions NBONDS: found 8798 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7349.282 E(kin)=3711.213 temperature=1839.062 | | Etotal =3638.069 grad(E)=154.180 E(BOND)=1117.722 E(ANGL)=1507.274 | | E(DIHE)=0.000 E(IMPR)=421.580 E(VDW )=225.701 E(CDIH)=11.996 | | E(NOE )=320.313 E(PLAN)=33.482 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02170 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8797 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7373.044 E(kin)=3711.213 temperature=1839.062 | | Etotal =3661.830 grad(E)=154.179 E(BOND)=1117.722 E(ANGL)=1507.274 | | E(DIHE)=0.000 E(IMPR)=421.580 E(VDW )=249.463 E(CDIH)=11.996 | | E(NOE )=320.313 E(PLAN)=33.482 | ------------------------------------------------------------------------------- NBONDS: found 8743 intra-atom interactions NBONDS: found 8745 intra-atom interactions NBONDS: found 8718 intra-atom interactions NBONDS: found 8688 intra-atom interactions NBONDS: found 8648 intra-atom interactions NBONDS: found 8658 intra-atom interactions NBONDS: found 8638 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7251.004 E(kin)=3549.466 temperature=1758.909 | | Etotal =3701.538 grad(E)=162.413 E(BOND)=1192.022 E(ANGL)=1464.553 | | E(DIHE)=0.000 E(IMPR)=454.283 E(VDW )=225.963 E(CDIH)=20.407 | | E(NOE )=311.894 E(PLAN)=32.416 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00509 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8639 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7274.581 E(kin)=3549.466 temperature=1758.909 | | Etotal =3725.115 grad(E)=162.415 E(BOND)=1192.022 E(ANGL)=1464.553 | | E(DIHE)=0.000 E(IMPR)=454.283 E(VDW )=249.539 E(CDIH)=20.407 | | E(NOE )=311.894 E(PLAN)=32.416 | ------------------------------------------------------------------------------- NBONDS: found 8596 intra-atom interactions NBONDS: found 8561 intra-atom interactions NBONDS: found 8526 intra-atom interactions NBONDS: found 8437 intra-atom interactions NBONDS: found 8352 intra-atom interactions NBONDS: found 8382 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7104.431 E(kin)=3480.997 temperature=1724.980 | | Etotal =3623.433 grad(E)=151.511 E(BOND)=1115.354 E(ANGL)=1504.225 | | E(DIHE)=0.000 E(IMPR)=479.541 E(VDW )=196.941 E(CDIH)=11.329 | | E(NOE )=297.204 E(PLAN)=18.839 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01469 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8358 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7124.536 E(kin)=3480.997 temperature=1724.980 | | Etotal =3643.539 grad(E)=151.520 E(BOND)=1115.354 E(ANGL)=1504.225 | | E(DIHE)=0.000 E(IMPR)=479.541 E(VDW )=217.047 E(CDIH)=11.329 | | E(NOE )=297.204 E(PLAN)=18.839 | ------------------------------------------------------------------------------- NBONDS: found 8370 intra-atom interactions NBONDS: found 8344 intra-atom interactions NBONDS: found 8418 intra-atom interactions NBONDS: found 8384 intra-atom interactions NBONDS: found 8408 intra-atom interactions NBONDS: found 8423 intra-atom interactions NBONDS: found 8515 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6758.802 E(kin)=3331.153 temperature=1650.726 | | Etotal =3427.649 grad(E)=153.670 E(BOND)=1087.157 E(ANGL)=1465.599 | | E(DIHE)=0.000 E(IMPR)=392.852 E(VDW )=209.164 E(CDIH)=14.864 | | E(NOE )=240.974 E(PLAN)=17.039 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00044 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8508 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6779.915 E(kin)=3331.153 temperature=1650.726 | | Etotal =3448.762 grad(E)=153.675 E(BOND)=1087.157 E(ANGL)=1465.599 | | E(DIHE)=0.000 E(IMPR)=392.852 E(VDW )=230.277 E(CDIH)=14.864 | | E(NOE )=240.974 E(PLAN)=17.039 | ------------------------------------------------------------------------------- NBONDS: found 8479 intra-atom interactions NBONDS: found 8547 intra-atom interactions NBONDS: found 8541 intra-atom interactions NBONDS: found 8522 intra-atom interactions NBONDS: found 8538 intra-atom interactions NBONDS: found 8487 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6540.782 E(kin)=3225.709 temperature=1598.474 | | Etotal =3315.074 grad(E)=149.312 E(BOND)=1085.020 E(ANGL)=1310.433 | | E(DIHE)=0.000 E(IMPR)=370.590 E(VDW )=254.754 E(CDIH)=11.195 | | E(NOE )=259.673 E(PLAN)=23.408 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999046 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8495 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6567.194 E(kin)=3225.709 temperature=1598.474 | | Etotal =3341.485 grad(E)=149.314 E(BOND)=1085.020 E(ANGL)=1310.433 | | E(DIHE)=0.000 E(IMPR)=370.590 E(VDW )=281.166 E(CDIH)=11.195 | | E(NOE )=259.673 E(PLAN)=23.408 | ------------------------------------------------------------------------------- NBONDS: found 8439 intra-atom interactions NBONDS: found 8401 intra-atom interactions NBONDS: found 8353 intra-atom interactions NBONDS: found 8323 intra-atom interactions NBONDS: found 8311 intra-atom interactions NBONDS: found 8258 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6304.377 E(kin)=3276.807 temperature=1623.795 | | Etotal =3027.570 grad(E)=142.043 E(BOND)=893.418 E(ANGL)=1324.938 | | E(DIHE)=0.000 E(IMPR)=353.849 E(VDW )=211.172 E(CDIH)=29.064 | | E(NOE )=191.522 E(PLAN)=23.606 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04761 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8245 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6325.652 E(kin)=3276.807 temperature=1623.795 | | Etotal =3048.845 grad(E)=142.040 E(BOND)=893.418 E(ANGL)=1324.938 | | E(DIHE)=0.000 E(IMPR)=353.849 E(VDW )=232.447 E(CDIH)=29.064 | | E(NOE )=191.522 E(PLAN)=23.606 | ------------------------------------------------------------------------------- NBONDS: found 8199 intra-atom interactions NBONDS: found 8197 intra-atom interactions NBONDS: found 8164 intra-atom interactions NBONDS: found 8108 intra-atom interactions NBONDS: found 8031 intra-atom interactions NBONDS: found 7972 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6098.730 E(kin)=3037.107 temperature=1505.014 | | Etotal =3061.623 grad(E)=144.739 E(BOND)=971.438 E(ANGL)=1268.651 | | E(DIHE)=0.000 E(IMPR)=357.842 E(VDW )=149.639 E(CDIH)=23.247 | | E(NOE )=266.736 E(PLAN)=24.071 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00334 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7975 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6112.792 E(kin)=3037.107 temperature=1505.014 | | Etotal =3075.685 grad(E)=144.742 E(BOND)=971.438 E(ANGL)=1268.651 | | E(DIHE)=0.000 E(IMPR)=357.842 E(VDW )=163.701 E(CDIH)=23.247 | | E(NOE )=266.736 E(PLAN)=24.071 | ------------------------------------------------------------------------------- NBONDS: found 7943 intra-atom interactions NBONDS: found 7901 intra-atom interactions NBONDS: found 7891 intra-atom interactions NBONDS: found 7874 intra-atom interactions NBONDS: found 7868 intra-atom interactions NBONDS: found 7856 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5940.563 E(kin)=2855.544 temperature=1415.042 | | Etotal =3085.020 grad(E)=141.547 E(BOND)=953.339 E(ANGL)=1237.032 | | E(DIHE)=0.000 E(IMPR)=403.456 E(VDW )=182.711 E(CDIH)=13.186 | | E(NOE )=270.688 E(PLAN)=24.607 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975891 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7790 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5958.547 E(kin)=2855.544 temperature=1415.042 | | Etotal =3103.004 grad(E)=141.556 E(BOND)=953.339 E(ANGL)=1237.032 | | E(DIHE)=0.000 E(IMPR)=403.456 E(VDW )=200.695 E(CDIH)=13.186 | | E(NOE )=270.688 E(PLAN)=24.607 | ------------------------------------------------------------------------------- NBONDS: found 7787 intra-atom interactions NBONDS: found 7776 intra-atom interactions NBONDS: found 7715 intra-atom interactions NBONDS: found 7685 intra-atom interactions NBONDS: found 7640 intra-atom interactions NBONDS: found 7526 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5653.641 E(kin)=2851.767 temperature=1413.170 | | Etotal =2801.874 grad(E)=138.774 E(BOND)=892.330 E(ANGL)=1177.490 | | E(DIHE)=0.000 E(IMPR)=387.389 E(VDW )=138.312 E(CDIH)=7.550 | | E(NOE )=177.614 E(PLAN)=21.189 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00941 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7540 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5666.700 E(kin)=2851.767 temperature=1413.170 | | Etotal =2814.933 grad(E)=138.771 E(BOND)=892.330 E(ANGL)=1177.490 | | E(DIHE)=0.000 E(IMPR)=387.389 E(VDW )=151.372 E(CDIH)=7.550 | | E(NOE )=177.614 E(PLAN)=21.189 | ------------------------------------------------------------------------------- NBONDS: found 7497 intra-atom interactions NBONDS: found 7493 intra-atom interactions NBONDS: found 7501 intra-atom interactions NBONDS: found 7508 intra-atom interactions NBONDS: found 7505 intra-atom interactions NBONDS: found 7497 intra-atom interactions NBONDS: found 7436 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5379.263 E(kin)=2719.192 temperature=1347.474 | | Etotal =2660.071 grad(E)=134.566 E(BOND)=850.960 E(ANGL)=1090.595 | | E(DIHE)=0.000 E(IMPR)=339.247 E(VDW )=133.074 E(CDIH)=9.789 | | E(NOE )=216.249 E(PLAN)=20.158 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998129 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7433 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5391.092 E(kin)=2719.192 temperature=1347.474 | | Etotal =2671.900 grad(E)=134.571 E(BOND)=850.960 E(ANGL)=1090.595 | | E(DIHE)=0.000 E(IMPR)=339.247 E(VDW )=144.903 E(CDIH)=9.789 | | E(NOE )=216.249 E(PLAN)=20.158 | ------------------------------------------------------------------------------- NBONDS: found 7436 intra-atom interactions NBONDS: found 7464 intra-atom interactions NBONDS: found 7472 intra-atom interactions NBONDS: found 7490 intra-atom interactions NBONDS: found 7450 intra-atom interactions NBONDS: found 7448 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5211.789 E(kin)=2783.390 temperature=1379.286 | | Etotal =2428.400 grad(E)=127.817 E(BOND)=802.981 E(ANGL)=983.779 | | E(DIHE)=0.000 E(IMPR)=309.460 E(VDW )=121.733 E(CDIH)=12.395 | | E(NOE )=176.765 E(PLAN)=21.287 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06099 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7468 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5222.029 E(kin)=2783.390 temperature=1379.286 | | Etotal =2438.639 grad(E)=127.820 E(BOND)=802.981 E(ANGL)=983.779 | | E(DIHE)=0.000 E(IMPR)=309.460 E(VDW )=131.972 E(CDIH)=12.395 | | E(NOE )=176.765 E(PLAN)=21.287 | ------------------------------------------------------------------------------- NBONDS: found 7491 intra-atom interactions NBONDS: found 7467 intra-atom interactions NBONDS: found 7439 intra-atom interactions NBONDS: found 7420 intra-atom interactions NBONDS: found 7405 intra-atom interactions NBONDS: found 7411 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4988.982 E(kin)=2550.602 temperature=1263.930 | | Etotal =2438.380 grad(E)=129.011 E(BOND)=769.486 E(ANGL)=1003.193 | | E(DIHE)=0.000 E(IMPR)=336.946 E(VDW )=103.826 E(CDIH)=9.470 | | E(NOE )=192.658 E(PLAN)=22.800 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01114 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7383 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4997.278 E(kin)=2550.602 temperature=1263.930 | | Etotal =2446.676 grad(E)=129.014 E(BOND)=769.486 E(ANGL)=1003.193 | | E(DIHE)=0.000 E(IMPR)=336.946 E(VDW )=112.122 E(CDIH)=9.470 | | E(NOE )=192.658 E(PLAN)=22.800 | ------------------------------------------------------------------------------- NBONDS: found 7322 intra-atom interactions NBONDS: found 7329 intra-atom interactions NBONDS: found 7295 intra-atom interactions NBONDS: found 7341 intra-atom interactions NBONDS: found 7351 intra-atom interactions NBONDS: found 7367 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4888.773 E(kin)=2440.863 temperature=1209.550 | | Etotal =2447.910 grad(E)=127.142 E(BOND)=777.081 E(ANGL)=959.321 | | E(DIHE)=0.000 E(IMPR)=325.704 E(VDW )=147.630 E(CDIH)=7.087 | | E(NOE )=205.804 E(PLAN)=25.283 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00796 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7343 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4901.629 E(kin)=2440.863 temperature=1209.550 | | Etotal =2460.766 grad(E)=127.152 E(BOND)=777.081 E(ANGL)=959.321 | | E(DIHE)=0.000 E(IMPR)=325.704 E(VDW )=160.486 E(CDIH)=7.087 | | E(NOE )=205.804 E(PLAN)=25.283 | ------------------------------------------------------------------------------- NBONDS: found 7394 intra-atom interactions NBONDS: found 7382 intra-atom interactions NBONDS: found 7359 intra-atom interactions NBONDS: found 7394 intra-atom interactions NBONDS: found 7382 intra-atom interactions NBONDS: found 7368 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4681.729 E(kin)=2303.598 temperature=1141.530 | | Etotal =2378.131 grad(E)=125.802 E(BOND)=733.285 E(ANGL)=1021.250 | | E(DIHE)=0.000 E(IMPR)=296.822 E(VDW )=141.934 E(CDIH)=8.412 | | E(NOE )=151.110 E(PLAN)=25.319 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992634 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7370 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4693.577 E(kin)=2303.598 temperature=1141.530 | | Etotal =2389.979 grad(E)=125.800 E(BOND)=733.285 E(ANGL)=1021.250 | | E(DIHE)=0.000 E(IMPR)=296.822 E(VDW )=153.782 E(CDIH)=8.412 | | E(NOE )=151.110 E(PLAN)=25.319 | ------------------------------------------------------------------------------- NBONDS: found 7407 intra-atom interactions NBONDS: found 7432 intra-atom interactions NBONDS: found 7446 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7424 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4546.284 E(kin)=2122.043 temperature=1051.561 | | Etotal =2424.241 grad(E)=124.466 E(BOND)=785.077 E(ANGL)=1032.681 | | E(DIHE)=0.000 E(IMPR)=279.480 E(VDW )=137.656 E(CDIH)=8.597 | | E(NOE )=158.120 E(PLAN)=22.629 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955965 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7427 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4557.755 E(kin)=2122.043 temperature=1051.561 | | Etotal =2435.712 grad(E)=124.470 E(BOND)=785.077 E(ANGL)=1032.681 | | E(DIHE)=0.000 E(IMPR)=279.480 E(VDW )=149.127 E(CDIH)=8.597 | | E(NOE )=158.120 E(PLAN)=22.629 | ------------------------------------------------------------------------------- NBONDS: found 7492 intra-atom interactions NBONDS: found 7527 intra-atom interactions NBONDS: found 7478 intra-atom interactions NBONDS: found 7471 intra-atom interactions NBONDS: found 7438 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4381.786 E(kin)=2123.891 temperature=1052.477 | | Etotal =2257.895 grad(E)=120.462 E(BOND)=681.581 E(ANGL)=969.598 | | E(DIHE)=0.000 E(IMPR)=277.566 E(VDW )=167.754 E(CDIH)=1.026 | | E(NOE )=137.000 E(PLAN)=23.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00236 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7430 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4396.618 E(kin)=2123.891 temperature=1052.477 | | Etotal =2272.727 grad(E)=120.465 E(BOND)=681.581 E(ANGL)=969.598 | | E(DIHE)=0.000 E(IMPR)=277.566 E(VDW )=182.586 E(CDIH)=1.026 | | E(NOE )=137.000 E(PLAN)=23.370 | ------------------------------------------------------------------------------- NBONDS: found 7422 intra-atom interactions NBONDS: found 7463 intra-atom interactions NBONDS: found 7449 intra-atom interactions NBONDS: found 7423 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4184.804 E(kin)=2068.880 temperature=1025.217 | | Etotal =2115.924 grad(E)=116.235 E(BOND)=662.005 E(ANGL)=860.624 | | E(DIHE)=0.000 E(IMPR)=277.662 E(VDW )=149.729 E(CDIH)=0.438 | | E(NOE )=144.064 E(PLAN)=21.401 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02522 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7407 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4197.544 E(kin)=2068.880 temperature=1025.217 | | Etotal =2128.664 grad(E)=116.235 E(BOND)=662.005 E(ANGL)=860.624 | | E(DIHE)=0.000 E(IMPR)=277.662 E(VDW )=162.468 E(CDIH)=0.438 | | E(NOE )=144.064 E(PLAN)=21.401 | ------------------------------------------------------------------------------- NBONDS: found 7377 intra-atom interactions NBONDS: found 7353 intra-atom interactions NBONDS: found 7331 intra-atom interactions NBONDS: found 7340 intra-atom interactions NBONDS: found 7342 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3947.929 E(kin)=1976.461 temperature=979.419 | | Etotal =1971.469 grad(E)=110.937 E(BOND)=590.720 E(ANGL)=844.176 | | E(DIHE)=0.000 E(IMPR)=235.314 E(VDW )=120.048 E(CDIH)=7.530 | | E(NOE )=157.761 E(PLAN)=15.921 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03097 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7337 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3957.008 E(kin)=1976.461 temperature=979.419 | | Etotal =1980.547 grad(E)=110.944 E(BOND)=590.720 E(ANGL)=844.176 | | E(DIHE)=0.000 E(IMPR)=235.314 E(VDW )=129.126 E(CDIH)=7.530 | | E(NOE )=157.761 E(PLAN)=15.921 | ------------------------------------------------------------------------------- NBONDS: found 7322 intra-atom interactions NBONDS: found 7309 intra-atom interactions NBONDS: found 7254 intra-atom interactions NBONDS: found 7287 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3727.619 E(kin)=1769.355 temperature=876.790 | | Etotal =1958.264 grad(E)=113.862 E(BOND)=607.640 E(ANGL)=819.111 | | E(DIHE)=0.000 E(IMPR)=282.147 E(VDW )=105.501 E(CDIH)=2.037 | | E(NOE )=123.612 E(PLAN)=18.215 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974211 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7294 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3735.470 E(kin)=1769.355 temperature=876.790 | | Etotal =1966.115 grad(E)=113.870 E(BOND)=607.640 E(ANGL)=819.111 | | E(DIHE)=0.000 E(IMPR)=282.147 E(VDW )=113.353 E(CDIH)=2.037 | | E(NOE )=123.612 E(PLAN)=18.215 | ------------------------------------------------------------------------------- NBONDS: found 7286 intra-atom interactions NBONDS: found 7304 intra-atom interactions NBONDS: found 7322 intra-atom interactions NBONDS: found 7333 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3528.201 E(kin)=1703.429 temperature=844.121 | | Etotal =1824.772 grad(E)=108.363 E(BOND)=520.876 E(ANGL)=806.812 | | E(DIHE)=0.000 E(IMPR)=234.151 E(VDW )=114.735 E(CDIH)=5.743 | | E(NOE )=125.884 E(PLAN)=16.571 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993083 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7331 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3536.582 E(kin)=1703.429 temperature=844.121 | | Etotal =1833.153 grad(E)=108.373 E(BOND)=520.876 E(ANGL)=806.812 | | E(DIHE)=0.000 E(IMPR)=234.151 E(VDW )=123.116 E(CDIH)=5.743 | | E(NOE )=125.884 E(PLAN)=16.571 | ------------------------------------------------------------------------------- NBONDS: found 7318 intra-atom interactions NBONDS: found 7317 intra-atom interactions NBONDS: found 7306 intra-atom interactions NBONDS: found 7289 intra-atom interactions NBONDS: found 7264 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3353.571 E(kin)=1691.379 temperature=838.150 | | Etotal =1662.191 grad(E)=100.492 E(BOND)=513.248 E(ANGL)=706.209 | | E(DIHE)=0.000 E(IMPR)=194.918 E(VDW )=96.077 E(CDIH)=1.021 | | E(NOE )=132.627 E(PLAN)=18.092 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04769 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7263 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3360.180 E(kin)=1691.379 temperature=838.150 | | Etotal =1668.801 grad(E)=100.498 E(BOND)=513.248 E(ANGL)=706.209 | | E(DIHE)=0.000 E(IMPR)=194.918 E(VDW )=102.687 E(CDIH)=1.021 | | E(NOE )=132.627 E(PLAN)=18.092 | ------------------------------------------------------------------------------- NBONDS: found 7280 intra-atom interactions NBONDS: found 7285 intra-atom interactions NBONDS: found 7291 intra-atom interactions NBONDS: found 7316 intra-atom interactions NBONDS: found 7325 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3174.502 E(kin)=1538.808 temperature=762.544 | | Etotal =1635.694 grad(E)=101.382 E(BOND)=495.050 E(ANGL)=676.420 | | E(DIHE)=0.000 E(IMPR)=204.376 E(VDW )=113.003 E(CDIH)=1.968 | | E(NOE )=119.547 E(PLAN)=25.330 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01673 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7332 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3182.644 E(kin)=1538.808 temperature=762.544 | | Etotal =1643.836 grad(E)=101.377 E(BOND)=495.050 E(ANGL)=676.420 | | E(DIHE)=0.000 E(IMPR)=204.376 E(VDW )=121.145 E(CDIH)=1.968 | | E(NOE )=119.547 E(PLAN)=25.330 | ------------------------------------------------------------------------------- NBONDS: found 7298 intra-atom interactions NBONDS: found 7326 intra-atom interactions NBONDS: found 7340 intra-atom interactions NBONDS: found 7301 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2969.569 E(kin)=1386.899 temperature=687.267 | | Etotal =1582.670 grad(E)=99.327 E(BOND)=482.307 E(ANGL)=661.770 | | E(DIHE)=0.000 E(IMPR)=205.144 E(VDW )=103.147 E(CDIH)=2.771 | | E(NOE )=114.066 E(PLAN)=13.466 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981809 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7296 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2977.036 E(kin)=1386.899 temperature=687.267 | | Etotal =1590.137 grad(E)=99.324 E(BOND)=482.307 E(ANGL)=661.770 | | E(DIHE)=0.000 E(IMPR)=205.144 E(VDW )=110.613 E(CDIH)=2.771 | | E(NOE )=114.066 E(PLAN)=13.466 | ------------------------------------------------------------------------------- NBONDS: found 7241 intra-atom interactions NBONDS: found 7238 intra-atom interactions NBONDS: found 7236 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2776.667 E(kin)=1343.098 temperature=665.562 | | Etotal =1433.569 grad(E)=94.586 E(BOND)=396.305 E(ANGL)=676.473 | | E(DIHE)=0.000 E(IMPR)=161.632 E(VDW )=109.250 E(CDIH)=2.437 | | E(NOE )=68.003 E(PLAN)=19.471 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02394 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7252 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2784.567 E(kin)=1343.098 temperature=665.562 | | Etotal =1441.469 grad(E)=94.587 E(BOND)=396.305 E(ANGL)=676.473 | | E(DIHE)=0.000 E(IMPR)=161.632 E(VDW )=117.150 E(CDIH)=2.437 | | E(NOE )=68.003 E(PLAN)=19.471 | ------------------------------------------------------------------------------- NBONDS: found 7197 intra-atom interactions NBONDS: found 7288 intra-atom interactions NBONDS: found 7274 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2588.596 E(kin)=1208.551 temperature=598.888 | | Etotal =1380.045 grad(E)=92.069 E(BOND)=415.328 E(ANGL)=589.589 | | E(DIHE)=0.000 E(IMPR)=165.582 E(VDW )=112.217 E(CDIH)=4.858 | | E(NOE )=76.539 E(PLAN)=15.932 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998147 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7276 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2596.161 E(kin)=1208.551 temperature=598.888 | | Etotal =1387.610 grad(E)=92.054 E(BOND)=415.328 E(ANGL)=589.589 | | E(DIHE)=0.000 E(IMPR)=165.582 E(VDW )=119.782 E(CDIH)=4.858 | | E(NOE )=76.539 E(PLAN)=15.932 | ------------------------------------------------------------------------------- NBONDS: found 7303 intra-atom interactions NBONDS: found 7346 intra-atom interactions NBONDS: found 7296 intra-atom interactions NBONDS: found 7300 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2375.736 E(kin)=1097.332 temperature=543.774 | | Etotal =1278.405 grad(E)=87.257 E(BOND)=367.891 E(ANGL)=551.359 | | E(DIHE)=0.000 E(IMPR)=151.761 E(VDW )=114.615 E(CDIH)=2.987 | | E(NOE )=76.400 E(PLAN)=13.392 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988680 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7300 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2383.625 E(kin)=1097.332 temperature=543.774 | | Etotal =1286.294 grad(E)=87.264 E(BOND)=367.891 E(ANGL)=551.359 | | E(DIHE)=0.000 E(IMPR)=151.761 E(VDW )=122.504 E(CDIH)=2.987 | | E(NOE )=76.400 E(PLAN)=13.392 | ------------------------------------------------------------------------------- NBONDS: found 7316 intra-atom interactions NBONDS: found 7300 intra-atom interactions NBONDS: found 7267 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2198.134 E(kin)=1003.462 temperature=497.258 | | Etotal =1194.671 grad(E)=83.871 E(BOND)=331.744 E(ANGL)=515.566 | | E(DIHE)=0.000 E(IMPR)=135.430 E(VDW )=122.501 E(CDIH)=2.746 | | E(NOE )=73.892 E(PLAN)=12.793 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994515 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7246 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2207.104 E(kin)=1003.462 temperature=497.258 | | Etotal =1203.642 grad(E)=83.881 E(BOND)=331.744 E(ANGL)=515.566 | | E(DIHE)=0.000 E(IMPR)=135.430 E(VDW )=131.472 E(CDIH)=2.746 | | E(NOE )=73.892 E(PLAN)=12.793 | ------------------------------------------------------------------------------- NBONDS: found 7233 intra-atom interactions NBONDS: found 7224 intra-atom interactions NBONDS: found 7218 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2005.253 E(kin)=935.062 temperature=463.362 | | Etotal =1070.192 grad(E)=77.512 E(BOND)=286.472 E(ANGL)=450.308 | | E(DIHE)=0.000 E(IMPR)=123.042 E(VDW )=127.813 E(CDIH)=2.177 | | E(NOE )=64.887 E(PLAN)=15.492 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02969 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7214 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2015.476 E(kin)=935.062 temperature=463.362 | | Etotal =1080.415 grad(E)=77.524 E(BOND)=286.472 E(ANGL)=450.308 | | E(DIHE)=0.000 E(IMPR)=123.042 E(VDW )=138.036 E(CDIH)=2.177 | | E(NOE )=64.887 E(PLAN)=15.492 | ------------------------------------------------------------------------------- NBONDS: found 7234 intra-atom interactions NBONDS: found 7247 intra-atom interactions NBONDS: found 7281 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1851.514 E(kin)=814.124 temperature=403.433 | | Etotal =1037.390 grad(E)=74.526 E(BOND)=263.353 E(ANGL)=447.348 | | E(DIHE)=0.000 E(IMPR)=114.528 E(VDW )=140.069 E(CDIH)=0.443 | | E(NOE )=54.035 E(PLAN)=17.614 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00858 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7251 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1862.697 E(kin)=814.124 temperature=403.433 | | Etotal =1048.573 grad(E)=74.538 E(BOND)=263.353 E(ANGL)=447.348 | | E(DIHE)=0.000 E(IMPR)=114.528 E(VDW )=151.252 E(CDIH)=0.443 | | E(NOE )=54.035 E(PLAN)=17.614 | ------------------------------------------------------------------------------- NBONDS: found 7260 intra-atom interactions NBONDS: found 7232 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1660.942 E(kin)=719.659 temperature=356.621 | | Etotal =941.283 grad(E)=71.328 E(BOND)=247.488 E(ANGL)=379.236 | | E(DIHE)=0.000 E(IMPR)=98.262 E(VDW )=136.357 E(CDIH)=1.798 | | E(NOE )=62.597 E(PLAN)=15.545 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01892 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7235 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1671.448 E(kin)=719.659 temperature=356.621 | | Etotal =951.789 grad(E)=71.315 E(BOND)=247.488 E(ANGL)=379.236 | | E(DIHE)=0.000 E(IMPR)=98.262 E(VDW )=146.863 E(CDIH)=1.798 | | E(NOE )=62.597 E(PLAN)=15.545 | ------------------------------------------------------------------------------- NBONDS: found 7225 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1464.813 E(kin)=623.325 temperature=308.884 | | Etotal =841.488 grad(E)=65.812 E(BOND)=191.217 E(ANGL)=337.478 | | E(DIHE)=0.000 E(IMPR)=94.866 E(VDW )=133.597 E(CDIH)=4.820 | | E(NOE )=63.130 E(PLAN)=16.378 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00000 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02961 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =329.722 grad(E)=9.896 E(BOND)=11.984 E(ANGL)=106.441 | | E(DIHE)=0.000 E(IMPR)=20.798 E(VDW )=130.298 E(CDIH)=1.096 | | E(NOE )=43.965 E(PLAN)=15.139 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =294.027 grad(E)=7.476 E(BOND)=7.416 E(ANGL)=88.355 | | E(DIHE)=0.000 E(IMPR)=15.679 E(VDW )=129.777 E(CDIH)=0.324 | | E(NOE )=38.528 E(PLAN)=13.948 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =281.683 grad(E)=2.773 E(BOND)=6.270 E(ANGL)=84.645 | | E(DIHE)=0.000 E(IMPR)=13.886 E(VDW )=128.345 E(CDIH)=0.329 | | E(NOE )=34.977 E(PLAN)=13.232 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =275.478 grad(E)=1.437 E(BOND)=5.714 E(ANGL)=83.677 | | E(DIHE)=0.000 E(IMPR)=12.995 E(VDW )=126.727 E(CDIH)=0.345 | | E(NOE )=33.210 E(PLAN)=12.809 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =271.911 grad(E)=1.849 E(BOND)=5.518 E(ANGL)=82.795 | | E(DIHE)=0.000 E(IMPR)=12.289 E(VDW )=125.993 E(CDIH)=0.399 | | E(NOE )=32.510 E(PLAN)=12.406 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =269.324 grad(E)=1.489 E(BOND)=5.421 E(ANGL)=82.038 | | E(DIHE)=0.000 E(IMPR)=11.949 E(VDW )=125.528 E(CDIH)=0.485 | | E(NOE )=31.932 E(PLAN)=11.971 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =267.669 grad(E)=1.371 E(BOND)=5.368 E(ANGL)=81.933 | | E(DIHE)=0.000 E(IMPR)=11.854 E(VDW )=124.639 E(CDIH)=0.460 | | E(NOE )=31.805 E(PLAN)=11.611 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =265.932 grad(E)=1.184 E(BOND)=5.285 E(ANGL)=81.631 | | E(DIHE)=0.000 E(IMPR)=11.773 E(VDW )=124.236 E(CDIH)=0.415 | | E(NOE )=31.198 E(PLAN)=11.394 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =264.252 grad(E)=1.423 E(BOND)=5.178 E(ANGL)=81.078 | | E(DIHE)=0.000 E(IMPR)=11.795 E(VDW )=123.220 E(CDIH)=0.349 | | E(NOE )=31.463 E(PLAN)=11.168 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =262.780 grad(E)=1.151 E(BOND)=5.097 E(ANGL)=80.426 | | E(DIHE)=0.000 E(IMPR)=11.649 E(VDW )=122.783 E(CDIH)=0.331 | | E(NOE )=31.334 E(PLAN)=11.161 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =261.637 grad(E)=1.115 E(BOND)=4.854 E(ANGL)=80.118 | | E(DIHE)=0.000 E(IMPR)=11.609 E(VDW )=123.127 E(CDIH)=0.302 | | E(NOE )=30.379 E(PLAN)=11.247 | ------------------------------------------------------------------------------- NBONDS: found 7184 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =260.398 grad(E)=1.075 E(BOND)=4.819 E(ANGL)=79.438 | | E(DIHE)=0.000 E(IMPR)=11.503 E(VDW )=122.642 E(CDIH)=0.343 | | E(NOE )=30.442 E(PLAN)=11.212 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =259.342 grad(E)=1.121 E(BOND)=4.823 E(ANGL)=78.588 | | E(DIHE)=0.000 E(IMPR)=11.388 E(VDW )=122.354 E(CDIH)=0.351 | | E(NOE )=30.691 E(PLAN)=11.147 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =258.235 grad(E)=0.850 E(BOND)=4.675 E(ANGL)=77.878 | | E(DIHE)=0.000 E(IMPR)=11.254 E(VDW )=122.597 E(CDIH)=0.368 | | E(NOE )=30.486 E(PLAN)=10.976 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =257.164 grad(E)=0.942 E(BOND)=4.605 E(ANGL)=77.101 | | E(DIHE)=0.000 E(IMPR)=11.335 E(VDW )=122.331 E(CDIH)=0.359 | | E(NOE )=30.723 E(PLAN)=10.711 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =256.306 grad(E)=0.600 E(BOND)=4.551 E(ANGL)=76.220 | | E(DIHE)=0.000 E(IMPR)=11.404 E(VDW )=122.574 E(CDIH)=0.344 | | E(NOE )=30.697 E(PLAN)=10.516 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =255.677 grad(E)=0.707 E(BOND)=4.446 E(ANGL)=75.728 | | E(DIHE)=0.000 E(IMPR)=11.305 E(VDW )=123.007 E(CDIH)=0.301 | | E(NOE )=30.430 E(PLAN)=10.460 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =255.047 grad(E)=0.960 E(BOND)=4.431 E(ANGL)=75.255 | | E(DIHE)=0.000 E(IMPR)=11.332 E(VDW )=123.108 E(CDIH)=0.360 | | E(NOE )=30.257 E(PLAN)=10.304 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =254.522 grad(E)=0.670 E(BOND)=4.518 E(ANGL)=74.756 | | E(DIHE)=0.000 E(IMPR)=11.402 E(VDW )=122.952 E(CDIH)=0.452 | | E(NOE )=30.302 E(PLAN)=10.140 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =254.060 grad(E)=0.528 E(BOND)=4.464 E(ANGL)=74.527 | | E(DIHE)=0.000 E(IMPR)=11.331 E(VDW )=123.036 E(CDIH)=0.433 | | E(NOE )=30.184 E(PLAN)=10.084 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =253.694 grad(E)=0.630 E(BOND)=4.474 E(ANGL)=74.178 | | E(DIHE)=0.000 E(IMPR)=11.314 E(VDW )=123.205 E(CDIH)=0.405 | | E(NOE )=30.029 E(PLAN)=10.089 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =253.269 grad(E)=0.506 E(BOND)=4.526 E(ANGL)=73.922 | | E(DIHE)=0.000 E(IMPR)=11.369 E(VDW )=123.226 E(CDIH)=0.376 | | E(NOE )=29.815 E(PLAN)=10.034 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =252.863 grad(E)=0.642 E(BOND)=4.512 E(ANGL)=73.960 | | E(DIHE)=0.000 E(IMPR)=11.300 E(VDW )=122.991 E(CDIH)=0.357 | | E(NOE )=29.810 E(PLAN)=9.932 | ------------------------------------------------------------------------------- NBONDS: found 7174 intra-atom interactions --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =252.387 grad(E)=1.034 E(BOND)=4.463 E(ANGL)=74.057 | | E(DIHE)=0.000 E(IMPR)=11.378 E(VDW )=122.672 E(CDIH)=0.318 | | E(NOE )=29.752 E(PLAN)=9.746 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.163819E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.611 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.610755 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 0.000000E+00 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.328 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.328203 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.179054E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.080 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.802118E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 4.46327, angle 74.0568, dihedral 0, improper 11.3776, NOE 29.7519, c-dihedral 0.318286, planar 9.74649, VdW 122.672, total 252.387 RMSD: bond 1.638185E-03, angle 0.610755, dihedral 0, improper 0.328203, NOE 1.790537E-02, c-dihedral 8.021177E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 0, c-dihedral 0 Handedness -1, enantiomer discrimination 24711.3:6059.8 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= 465.2514 s X-PLOR: entry time at 20:57:32 16-Aug-96 X-PLOR: exit time at 21:05:33 16-Aug-96