X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 19:53:04 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=8878.75735473633 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 19:48:45 created by user: COOR>ATOM 1 P GUA 1 14.748 -1.511 5.921 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.287 -5.798 6.679 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 = 2.9891 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6329 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0288 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9610 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9703 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1179 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9453 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1111 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5397 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2800 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.8784 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3125 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6979 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2456 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4369 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0770 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7084 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0165 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5010 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1718 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3538 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 15470 intra-atom interactions NBONDS: found 15529 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15687 intra-atom interactions NBONDS: found 15812 intra-atom interactions NBONDS: found 15858 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =108243.249 grad(E)=291.561 E(BOND)=12678.551 E(VDW )=12686.023 | | E(CDIH)=4008.489 E(NOE )=78308.035 E(PLAN)=562.151 | ------------------------------------------------------------------------------- NBONDS: found 15961 intra-atom interactions NBONDS: found 15975 intra-atom interactions NBONDS: found 15954 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =58198.828 grad(E)=184.889 E(BOND)=4797.973 E(VDW )=9122.958 | | E(CDIH)=2652.115 E(NOE )=41254.250 E(PLAN)=371.532 | ------------------------------------------------------------------------------- NBONDS: found 15837 intra-atom interactions NBONDS: found 15731 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =38398.301 grad(E)=140.021 E(BOND)=2762.357 E(VDW )=6237.774 | | E(CDIH)=1949.900 E(NOE )=27189.676 E(PLAN)=258.593 | ------------------------------------------------------------------------------- NBONDS: found 15621 intra-atom interactions NBONDS: found 15446 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =29248.100 grad(E)=89.122 E(BOND)=1284.747 E(VDW )=4261.108 | | E(CDIH)=1506.989 E(NOE )=21964.355 E(PLAN)=230.901 | ------------------------------------------------------------------------------- NBONDS: found 15327 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =23385.448 grad(E)=65.938 E(BOND)=1013.611 E(VDW )=3490.143 | | E(CDIH)=1269.531 E(NOE )=17410.325 E(PLAN)=201.838 | ------------------------------------------------------------------------------- NBONDS: found 15161 intra-atom interactions NBONDS: found 15039 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =19004.188 grad(E)=65.931 E(BOND)=691.601 E(VDW )=2844.967 | | E(CDIH)=1051.716 E(NOE )=14222.361 E(PLAN)=193.543 | ------------------------------------------------------------------------------- NBONDS: found 14987 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =15927.727 grad(E)=51.255 E(BOND)=646.328 E(VDW )=2129.989 | | E(CDIH)=806.383 E(NOE )=12141.921 E(PLAN)=203.107 | ------------------------------------------------------------------------------- NBONDS: found 14900 intra-atom interactions NBONDS: found 14773 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =13989.131 grad(E)=47.196 E(BOND)=484.345 E(VDW )=1782.070 | | E(CDIH)=806.403 E(NOE )=10703.205 E(PLAN)=213.108 | ------------------------------------------------------------------------------- NBONDS: found 14564 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =12789.166 grad(E)=45.686 E(BOND)=455.314 E(VDW )=1464.158 | | E(CDIH)=779.464 E(NOE )=9900.765 E(PLAN)=189.466 | ------------------------------------------------------------------------------- NBONDS: found 14678 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =11701.630 grad(E)=34.741 E(BOND)=370.255 E(VDW )=1202.721 | | E(CDIH)=593.088 E(NOE )=9366.355 E(PLAN)=169.212 | ------------------------------------------------------------------------------- NBONDS: found 14609 intra-atom interactions NBONDS: found 14472 intra-atom interactions NBONDS: found 14596 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =11443.254 grad(E)=73.735 E(BOND)=317.507 E(VDW )=1031.905 | | E(CDIH)=1041.145 E(NOE )=8901.368 E(PLAN)=151.330 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =10982.207 grad(E)=24.560 E(BOND)=303.689 E(VDW )=1039.807 | | E(CDIH)=567.190 E(NOE )=8919.480 E(PLAN)=152.041 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =11208.272 grad(E)=55.455 E(BOND)=303.854 E(VDW )=1039.665 | | E(CDIH)=793.561 E(NOE )=8919.163 E(PLAN)=152.029 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =10981.750 grad(E)=24.582 E(BOND)=303.852 E(VDW )=1039.667 | | E(CDIH)=567.036 E(NOE )=8919.166 E(PLAN)=152.029 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =10981.750 grad(E)=24.582 E(BOND)=303.852 E(VDW )=1039.667 | | E(CDIH)=567.036 E(NOE )=8919.166 E(PLAN)=152.029 | ------------------------------------------------------------------------------- %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 14565 intra-atom interactions NBONDS: found 14486 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =105056.220 grad(E)=340.778 E(BOND)=13477.730 E(ANGL)=73300.396 | | E(VDW )=2586.595 E(CDIH)=2008.826 E(NOE )=13355.574 E(PLAN)=327.098 | ------------------------------------------------------------------------------- NBONDS: found 14510 intra-atom interactions NBONDS: found 14491 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =70343.599 grad(E)=185.140 E(BOND)=5917.185 E(ANGL)=40415.720 | | E(VDW )=3229.750 E(CDIH)=2214.076 E(NOE )=18152.239 E(PLAN)=414.629 | ------------------------------------------------------------------------------- NBONDS: found 14447 intra-atom interactions NBONDS: found 14387 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =57115.743 grad(E)=147.636 E(BOND)=2753.327 E(ANGL)=27883.450 | | E(VDW )=3187.401 E(CDIH)=2582.034 E(NOE )=20236.363 E(PLAN)=473.167 | ------------------------------------------------------------------------------- NBONDS: found 14283 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =50763.582 grad(E)=85.177 E(BOND)=2354.065 E(ANGL)=23163.197 | | E(VDW )=2779.639 E(CDIH)=2763.268 E(NOE )=19246.737 E(PLAN)=456.676 | ------------------------------------------------------------------------------- NBONDS: found 14157 intra-atom interactions NBONDS: found 14092 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =45368.732 grad(E)=101.069 E(BOND)=2066.993 E(ANGL)=18994.604 | | E(VDW )=2522.548 E(CDIH)=2709.087 E(NOE )=18630.982 E(PLAN)=444.517 | ------------------------------------------------------------------------------- NBONDS: found 13998 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =41627.906 grad(E)=68.935 E(BOND)=1640.220 E(ANGL)=16914.915 | | E(VDW )=2465.529 E(CDIH)=2573.406 E(NOE )=17600.221 E(PLAN)=433.615 | ------------------------------------------------------------------------------- NBONDS: found 13945 intra-atom interactions NBONDS: found 13868 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =38690.454 grad(E)=55.987 E(BOND)=1589.978 E(ANGL)=15966.793 | | E(VDW )=2117.040 E(CDIH)=2451.933 E(NOE )=16182.778 E(PLAN)=381.933 | ------------------------------------------------------------------------------- NBONDS: found 13808 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =36810.267 grad(E)=59.683 E(BOND)=1531.278 E(ANGL)=15041.886 | | E(VDW )=2031.613 E(CDIH)=2398.361 E(NOE )=15451.957 E(PLAN)=355.173 | ------------------------------------------------------------------------------- NBONDS: found 13744 intra-atom interactions NBONDS: found 13675 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =35209.867 grad(E)=58.473 E(BOND)=1538.756 E(ANGL)=14010.141 | | E(VDW )=1899.889 E(CDIH)=2439.235 E(NOE )=14960.998 E(PLAN)=360.848 | ------------------------------------------------------------------------------- NBONDS: found 13604 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33398.627 grad(E)=51.375 E(BOND)=1350.214 E(ANGL)=12635.385 | | E(VDW )=1740.471 E(CDIH)=2441.523 E(NOE )=14880.901 E(PLAN)=350.133 | ------------------------------------------------------------------------------- NBONDS: found 13510 intra-atom interactions NBONDS: found 13414 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =32100.678 grad(E)=38.686 E(BOND)=1302.236 E(ANGL)=12276.495 | | E(VDW )=1600.202 E(CDIH)=2437.836 E(NOE )=14150.597 E(PLAN)=333.313 | ------------------------------------------------------------------------------- NBONDS: found 13301 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =30613.519 grad(E)=45.682 E(BOND)=1272.375 E(ANGL)=11911.795 | | E(VDW )=1414.048 E(CDIH)=2455.392 E(NOE )=13262.131 E(PLAN)=297.779 | ------------------------------------------------------------------------------- NBONDS: found 13109 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =29399.220 grad(E)=47.609 E(BOND)=1249.890 E(ANGL)=11421.058 | | E(VDW )=1209.384 E(CDIH)=2399.554 E(NOE )=12858.001 E(PLAN)=261.334 | ------------------------------------------------------------------------------- NBONDS: found 12966 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =27215.136 grad(E)=76.889 E(BOND)=1435.947 E(ANGL)=10124.167 | | E(VDW )=963.049 E(CDIH)=2351.789 E(NOE )=12069.235 E(PLAN)=270.948 | ------------------------------------------------------------------------------- NBONDS: found 12903 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =25166.159 grad(E)=44.915 E(BOND)=1169.732 E(ANGL)=8982.841 | | E(VDW )=1012.456 E(CDIH)=2310.098 E(NOE )=11407.467 E(PLAN)=283.564 | ------------------------------------------------------------------------------- NBONDS: found 12819 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =24073.822 grad(E)=36.414 E(BOND)=932.913 E(ANGL)=8763.854 | | E(VDW )=1051.826 E(CDIH)=2297.774 E(NOE )=10727.576 E(PLAN)=299.879 | ------------------------------------------------------------------------------- NBONDS: found 12748 intra-atom interactions NBONDS: found 12676 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =23261.605 grad(E)=31.786 E(BOND)=866.536 E(ANGL)=8550.252 | | E(VDW )=1116.263 E(CDIH)=2323.108 E(NOE )=10086.544 E(PLAN)=318.902 | ------------------------------------------------------------------------------- NBONDS: found 12601 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =22140.812 grad(E)=45.094 E(BOND)=864.884 E(ANGL)=8312.072 | | E(VDW )=1030.131 E(CDIH)=2341.261 E(NOE )=9277.520 E(PLAN)=314.943 | ------------------------------------------------------------------------------- NBONDS: found 12541 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =21300.028 grad(E)=41.224 E(BOND)=739.246 E(ANGL)=8191.593 | | E(VDW )=958.306 E(CDIH)=2329.945 E(NOE )=8765.904 E(PLAN)=315.033 | ------------------------------------------------------------------------------- NBONDS: found 12435 intra-atom interactions NBONDS: found 12346 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =20521.928 grad(E)=45.711 E(BOND)=764.552 E(ANGL)=7926.707 | | E(VDW )=951.824 E(CDIH)=2290.529 E(NOE )=8287.404 E(PLAN)=300.912 | ------------------------------------------------------------------------------- NBONDS: found 12240 intra-atom interactions NBONDS: found 12177 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =19334.022 grad(E)=45.916 E(BOND)=827.558 E(ANGL)=7276.802 | | E(VDW )=931.102 E(CDIH)=2216.372 E(NOE )=7797.562 E(PLAN)=284.626 | ------------------------------------------------------------------------------- NBONDS: found 12126 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =17972.499 grad(E)=44.482 E(BOND)=813.049 E(ANGL)=6330.187 | | E(VDW )=769.680 E(CDIH)=2173.479 E(NOE )=7608.823 E(PLAN)=277.281 | ------------------------------------------------------------------------------- NBONDS: found 12051 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =17098.683 grad(E)=40.977 E(BOND)=666.396 E(ANGL)=6010.877 | | E(VDW )=704.396 E(CDIH)=2007.040 E(NOE )=7436.057 E(PLAN)=273.917 | ------------------------------------------------------------------------------- NBONDS: found 12017 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =16391.903 grad(E)=31.098 E(BOND)=598.880 E(ANGL)=5857.938 | | E(VDW )=644.083 E(CDIH)=1891.213 E(NOE )=7129.643 E(PLAN)=270.147 | ------------------------------------------------------------------------------- NBONDS: found 11994 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =15780.363 grad(E)=30.679 E(BOND)=575.047 E(ANGL)=5724.565 | | E(VDW )=564.060 E(CDIH)=1811.985 E(NOE )=6848.117 E(PLAN)=256.589 | ------------------------------------------------------------------------------- NBONDS: found 11972 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =15344.057 grad(E)=32.380 E(BOND)=569.337 E(ANGL)=5656.589 | | E(VDW )=517.882 E(CDIH)=1758.619 E(NOE )=6592.582 E(PLAN)=249.049 | ------------------------------------------------------------------------------- NBONDS: found 11908 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =14900.861 grad(E)=25.773 E(BOND)=545.361 E(ANGL)=5592.787 | | E(VDW )=486.920 E(CDIH)=1692.553 E(NOE )=6343.001 E(PLAN)=240.239 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =14501.928 grad(E)=27.654 E(BOND)=515.651 E(ANGL)=5471.348 | | E(VDW )=492.988 E(CDIH)=1656.661 E(NOE )=6134.709 E(PLAN)=230.571 | ------------------------------------------------------------------------------- NBONDS: found 11836 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =14068.161 grad(E)=27.039 E(BOND)=511.709 E(ANGL)=5254.402 | | E(VDW )=531.870 E(CDIH)=1638.605 E(NOE )=5907.783 E(PLAN)=223.791 | ------------------------------------------------------------------------------- NBONDS: found 11787 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =13699.333 grad(E)=28.078 E(BOND)=489.854 E(ANGL)=5110.443 | | E(VDW )=517.484 E(CDIH)=1648.458 E(NOE )=5705.707 E(PLAN)=227.386 | ------------------------------------------------------------------------------- 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= 0.104591271E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.06211 -0.04013 -0.10659 ang. mom. [amu A/ps] : -26872.46699 -44835.28899 28203.18868 kin. ener. [Kcal/mol] : 1.36158 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11708 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19783.768 E(kin)=5813.186 temperature=2880.678 | | Etotal =13970.582 grad(E)=63.987 E(BOND)=48.985 E(ANGL)=511.044 | | E(DIHE)=0.000 E(IMPR)=5311.516 E(VDW )=517.484 E(CDIH)=1648.458 | | E(NOE )=5705.707 E(PLAN)=227.386 | ------------------------------------------------------------------------------- NBONDS: found 11713 intra-atom interactions NBONDS: found 11703 intra-atom interactions NBONDS: found 11696 intra-atom interactions NBONDS: found 11650 intra-atom interactions NBONDS: found 11623 intra-atom interactions NBONDS: found 11559 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11477 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11426 intra-atom interactions NBONDS: found 11403 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11314 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=17990.473 E(kin)=6586.284 temperature=3263.780 | | Etotal =11404.189 grad(E)=67.085 E(BOND)=2281.884 E(ANGL)=3058.900 | | E(DIHE)=0.000 E(IMPR)=2174.273 E(VDW )=247.219 E(CDIH)=781.243 | | E(NOE )=2771.315 E(PLAN)=89.355 | ------------------------------------------------------------------------------- NBONDS: found 11309 intra-atom interactions NBONDS: found 11245 intra-atom interactions NBONDS: found 11244 intra-atom interactions NBONDS: found 11156 intra-atom interactions NBONDS: found 11136 intra-atom interactions NBONDS: found 11131 intra-atom interactions NBONDS: found 11144 intra-atom interactions NBONDS: found 11039 intra-atom interactions NBONDS: found 11005 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16174.881 E(kin)=6499.644 temperature=3220.847 | | Etotal =9675.237 grad(E)=62.036 E(BOND)=2032.288 E(ANGL)=2937.874 | | E(DIHE)=0.000 E(IMPR)=1569.763 E(VDW )=131.885 E(CDIH)=697.311 | | E(NOE )=2221.877 E(PLAN)=84.238 | ------------------------------------------------------------------------------- NBONDS: found 11024 intra-atom interactions NBONDS: found 11039 intra-atom interactions NBONDS: found 11050 intra-atom interactions NBONDS: found 11042 intra-atom interactions NBONDS: found 11056 intra-atom interactions NBONDS: found 11073 intra-atom interactions NBONDS: found 11081 intra-atom interactions NBONDS: found 11055 intra-atom interactions NBONDS: found 11044 intra-atom interactions NBONDS: found 11065 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15278.500 E(kin)=6157.200 temperature=3051.151 | | Etotal =9121.301 grad(E)=61.569 E(BOND)=1895.785 E(ANGL)=2909.374 | | E(DIHE)=0.000 E(IMPR)=1295.891 E(VDW )=174.301 E(CDIH)=453.870 | | E(NOE )=2242.661 E(PLAN)=149.419 | ------------------------------------------------------------------------------- NBONDS: found 11083 intra-atom interactions NBONDS: found 11113 intra-atom interactions NBONDS: found 11132 intra-atom interactions NBONDS: found 11083 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11147 intra-atom interactions NBONDS: found 11115 intra-atom interactions NBONDS: found 11117 intra-atom interactions NBONDS: found 11117 intra-atom interactions NBONDS: found 11075 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15055.050 E(kin)=6005.053 temperature=2975.756 | | Etotal =9049.998 grad(E)=62.671 E(BOND)=1980.825 E(ANGL)=2887.994 | | E(DIHE)=0.000 E(IMPR)=1226.542 E(VDW )=157.430 E(CDIH)=374.878 | | E(NOE )=2304.976 E(PLAN)=117.352 | ------------------------------------------------------------------------------- NBONDS: found 11023 intra-atom interactions NBONDS: found 10955 intra-atom interactions NBONDS: found 10940 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10889 intra-atom interactions NBONDS: found 10922 intra-atom interactions NBONDS: found 10934 intra-atom interactions NBONDS: found 10913 intra-atom interactions NBONDS: found 10893 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14737.232 E(kin)=6156.047 temperature=3050.580 | | Etotal =8581.186 grad(E)=65.092 E(BOND)=2044.194 E(ANGL)=2890.820 | | E(DIHE)=0.000 E(IMPR)=1070.314 E(VDW )=239.322 E(CDIH)=102.289 | | E(NOE )=2103.899 E(PLAN)=130.348 | ------------------------------------------------------------------------------- NBONDS: found 10903 intra-atom interactions NBONDS: found 10874 intra-atom interactions NBONDS: found 10819 intra-atom interactions NBONDS: found 10752 intra-atom interactions NBONDS: found 10683 intra-atom interactions NBONDS: found 10653 intra-atom interactions NBONDS: found 10598 intra-atom interactions NBONDS: found 10639 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14323.409 E(kin)=6214.319 temperature=3079.456 | | Etotal =8109.091 grad(E)=64.052 E(BOND)=1775.679 E(ANGL)=2744.950 | | E(DIHE)=0.000 E(IMPR)=1132.820 E(VDW )=143.724 E(CDIH)=97.891 | | E(NOE )=2088.433 E(PLAN)=125.593 | ------------------------------------------------------------------------------- NBONDS: found 10632 intra-atom interactions NBONDS: found 10650 intra-atom interactions NBONDS: found 10649 intra-atom interactions NBONDS: found 10572 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10510 intra-atom interactions NBONDS: found 10461 intra-atom interactions NBONDS: found 10376 intra-atom interactions NBONDS: found 10360 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=13955.773 E(kin)=5987.191 temperature=2966.904 | | Etotal =7968.582 grad(E)=63.305 E(BOND)=2002.056 E(ANGL)=2700.814 | | E(DIHE)=0.000 E(IMPR)=1143.395 E(VDW )=62.914 E(CDIH)=153.753 | | E(NOE )=1780.481 E(PLAN)=125.169 | ------------------------------------------------------------------------------- NBONDS: found 10369 intra-atom interactions NBONDS: found 10405 intra-atom interactions NBONDS: found 10466 intra-atom interactions NBONDS: found 10490 intra-atom interactions NBONDS: found 10555 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 10589 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19517.409 E(kin)=5962.941 temperature=2954.888 | | Etotal =13554.468 grad(E)=117.232 E(BOND)=3885.869 E(ANGL)=5065.403 | | E(DIHE)=0.000 E(IMPR)=2231.565 E(VDW )=150.860 E(CDIH)=136.861 | | E(NOE )=1971.196 E(PLAN)=112.714 | ------------------------------------------------------------------------------- NBONDS: found 10642 intra-atom interactions NBONDS: found 10633 intra-atom interactions NBONDS: found 10670 intra-atom interactions NBONDS: found 10662 intra-atom interactions NBONDS: found 10645 intra-atom interactions NBONDS: found 10629 intra-atom interactions NBONDS: found 10684 intra-atom interactions NBONDS: found 10691 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16016.790 E(kin)=6348.309 temperature=3145.853 | | Etotal =9668.481 grad(E)=92.228 E(BOND)=2055.739 E(ANGL)=3318.124 | | E(DIHE)=0.000 E(IMPR)=1651.098 E(VDW )=204.428 E(CDIH)=270.900 | | E(NOE )=2074.084 E(PLAN)=94.108 | ------------------------------------------------------------------------------- NBONDS: found 10689 intra-atom interactions NBONDS: found 10638 intra-atom interactions NBONDS: found 10597 intra-atom interactions NBONDS: found 10571 intra-atom interactions NBONDS: found 10558 intra-atom interactions NBONDS: found 10594 intra-atom interactions NBONDS: found 10575 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15198.776 E(kin)=6188.311 temperature=3066.568 | | Etotal =9010.465 grad(E)=88.208 E(BOND)=1924.810 E(ANGL)=2999.378 | | E(DIHE)=0.000 E(IMPR)=1540.848 E(VDW )=107.530 E(CDIH)=292.163 | | E(NOE )=2029.477 E(PLAN)=116.259 | ------------------------------------------------------------------------------- NBONDS: found 10521 intra-atom interactions NBONDS: found 10421 intra-atom interactions NBONDS: found 10393 intra-atom interactions NBONDS: found 10323 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10197 intra-atom interactions NBONDS: found 10186 intra-atom interactions NBONDS: found 10229 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15237.159 E(kin)=6177.457 temperature=3061.189 | | Etotal =9059.702 grad(E)=86.257 E(BOND)=2067.564 E(ANGL)=2936.412 | | E(DIHE)=0.000 E(IMPR)=1420.432 E(VDW )=216.246 E(CDIH)=235.845 | | E(NOE )=2066.303 E(PLAN)=116.899 | ------------------------------------------------------------------------------- NBONDS: found 10302 intra-atom interactions NBONDS: found 10321 intra-atom interactions NBONDS: found 10340 intra-atom interactions NBONDS: found 10331 intra-atom interactions NBONDS: found 10407 intra-atom interactions NBONDS: found 10458 intra-atom interactions NBONDS: found 10459 intra-atom interactions NBONDS: found 10511 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14976.267 E(kin)=6066.478 temperature=3006.195 | | Etotal =8909.789 grad(E)=88.805 E(BOND)=2133.053 E(ANGL)=2984.964 | | E(DIHE)=0.000 E(IMPR)=1431.145 E(VDW )=188.693 E(CDIH)=190.988 | | E(NOE )=1831.379 E(PLAN)=149.567 | ------------------------------------------------------------------------------- NBONDS: found 10555 intra-atom interactions NBONDS: found 10557 intra-atom interactions NBONDS: found 10609 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10648 intra-atom interactions NBONDS: found 10650 intra-atom interactions NBONDS: found 10614 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15079.552 E(kin)=6237.187 temperature=3090.788 | | Etotal =8842.365 grad(E)=85.709 E(BOND)=1800.883 E(ANGL)=3068.490 | | E(DIHE)=0.000 E(IMPR)=1545.139 E(VDW )=119.365 E(CDIH)=229.311 | | E(NOE )=1967.501 E(PLAN)=111.675 | ------------------------------------------------------------------------------- NBONDS: found 10612 intra-atom interactions NBONDS: found 10696 intra-atom interactions NBONDS: found 10684 intra-atom interactions NBONDS: found 10704 intra-atom interactions NBONDS: found 10723 intra-atom interactions NBONDS: found 10711 intra-atom interactions NBONDS: found 10767 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15176.022 E(kin)=6132.649 temperature=3038.985 | | Etotal =9043.373 grad(E)=87.760 E(BOND)=2001.329 E(ANGL)=2985.263 | | E(DIHE)=0.000 E(IMPR)=1573.902 E(VDW )=182.588 E(CDIH)=176.933 | | E(NOE )=2011.257 E(PLAN)=112.101 | ------------------------------------------------------------------------------- NBONDS: found 10767 intra-atom interactions NBONDS: found 10795 intra-atom interactions NBONDS: found 10848 intra-atom interactions NBONDS: found 10865 intra-atom interactions NBONDS: found 10972 intra-atom interactions NBONDS: found 11040 intra-atom interactions NBONDS: found 11078 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15189.665 E(kin)=6062.905 temperature=3004.424 | | Etotal =9126.760 grad(E)=86.032 E(BOND)=1963.042 E(ANGL)=3033.917 | | E(DIHE)=0.000 E(IMPR)=1498.360 E(VDW )=105.457 E(CDIH)=230.488 | | E(NOE )=2201.047 E(PLAN)=94.450 | ------------------------------------------------------------------------------- NBONDS: found 11028 intra-atom interactions NBONDS: found 10982 intra-atom interactions NBONDS: found 10999 intra-atom interactions NBONDS: found 11024 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11050 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16868.456 E(kin)=5994.579 temperature=2970.566 | | Etotal =10873.877 grad(E)=96.009 E(BOND)=1972.430 E(ANGL)=3041.126 | | E(DIHE)=0.000 E(IMPR)=3046.519 E(VDW )=296.695 E(CDIH)=200.603 | | E(NOE )=2195.879 E(PLAN)=120.625 | ------------------------------------------------------------------------------- NBONDS: found 11119 intra-atom interactions NBONDS: found 11096 intra-atom interactions NBONDS: found 11109 intra-atom interactions NBONDS: found 11211 intra-atom interactions NBONDS: found 11243 intra-atom interactions NBONDS: found 11352 intra-atom interactions NBONDS: found 11460 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16075.138 E(kin)=6216.165 temperature=3080.371 | | Etotal =9858.973 grad(E)=93.469 E(BOND)=1912.580 E(ANGL)=3148.030 | | E(DIHE)=0.000 E(IMPR)=2054.384 E(VDW )=352.274 E(CDIH)=270.458 | | E(NOE )=1966.779 E(PLAN)=154.468 | ------------------------------------------------------------------------------- NBONDS: found 11572 intra-atom interactions NBONDS: found 11657 intra-atom interactions NBONDS: found 11700 intra-atom interactions NBONDS: found 11646 intra-atom interactions NBONDS: found 11635 intra-atom interactions NBONDS: found 11675 intra-atom interactions NBONDS: found 11691 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15649.184 E(kin)=6167.698 temperature=3056.353 | | Etotal =9481.485 grad(E)=91.311 E(BOND)=1985.919 E(ANGL)=2852.899 | | E(DIHE)=0.000 E(IMPR)=1958.278 E(VDW )=366.419 E(CDIH)=231.819 | | E(NOE )=1947.241 E(PLAN)=138.910 | ------------------------------------------------------------------------------- NBONDS: found 11654 intra-atom interactions NBONDS: found 11747 intra-atom interactions NBONDS: found 11774 intra-atom interactions NBONDS: found 11780 intra-atom interactions NBONDS: found 11808 intra-atom interactions NBONDS: found 11893 intra-atom interactions NBONDS: found 11978 intra-atom interactions NBONDS: found 12040 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15475.018 E(kin)=6124.723 temperature=3035.057 | | Etotal =9350.295 grad(E)=90.877 E(BOND)=1866.098 E(ANGL)=2878.782 | | E(DIHE)=0.000 E(IMPR)=1582.758 E(VDW )=405.251 E(CDIH)=274.873 | | E(NOE )=2192.300 E(PLAN)=150.232 | ------------------------------------------------------------------------------- NBONDS: found 12044 intra-atom interactions NBONDS: found 12080 intra-atom interactions NBONDS: found 12134 intra-atom interactions NBONDS: found 12160 intra-atom interactions NBONDS: found 12228 intra-atom interactions NBONDS: found 12271 intra-atom interactions NBONDS: found 12327 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12401 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15313.116 E(kin)=5874.421 temperature=2911.022 | | Etotal =9438.696 grad(E)=93.942 E(BOND)=1890.152 E(ANGL)=2826.441 | | E(DIHE)=0.000 E(IMPR)=1465.618 E(VDW )=428.550 E(CDIH)=351.542 | | E(NOE )=2358.369 E(PLAN)=118.024 | ------------------------------------------------------------------------------- NBONDS: found 12453 intra-atom interactions NBONDS: found 12504 intra-atom interactions NBONDS: found 12569 intra-atom interactions NBONDS: found 12657 intra-atom interactions NBONDS: found 12748 intra-atom interactions NBONDS: found 12713 intra-atom interactions NBONDS: found 12753 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15159.607 E(kin)=5995.355 temperature=2970.950 | | Etotal =9164.252 grad(E)=91.094 E(BOND)=1930.077 E(ANGL)=2708.092 | | E(DIHE)=0.000 E(IMPR)=1657.669 E(VDW )=458.051 E(CDIH)=340.136 | | E(NOE )=1940.312 E(PLAN)=129.915 | ------------------------------------------------------------------------------- NBONDS: found 12767 intra-atom interactions NBONDS: found 12795 intra-atom interactions NBONDS: found 12824 intra-atom interactions NBONDS: found 12872 intra-atom interactions NBONDS: found 12947 intra-atom interactions NBONDS: found 12939 intra-atom interactions NBONDS: found 12985 intra-atom interactions NBONDS: found 13041 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15134.748 E(kin)=5981.511 temperature=2964.090 | | Etotal =9153.237 grad(E)=87.806 E(BOND)=1864.854 E(ANGL)=2876.097 | | E(DIHE)=0.000 E(IMPR)=1473.085 E(VDW )=470.953 E(CDIH)=291.030 | | E(NOE )=2046.782 E(PLAN)=130.435 | ------------------------------------------------------------------------------- NBONDS: found 13012 intra-atom interactions NBONDS: found 13010 intra-atom interactions NBONDS: found 13066 intra-atom interactions NBONDS: found 13107 intra-atom interactions NBONDS: found 13144 intra-atom interactions NBONDS: found 13197 intra-atom interactions NBONDS: found 13229 intra-atom interactions NBONDS: found 13230 intra-atom interactions NBONDS: found 13236 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15030.757 E(kin)=6272.034 temperature=3108.056 | | Etotal =8758.723 grad(E)=86.151 E(BOND)=1920.250 E(ANGL)=2560.280 | | E(DIHE)=0.000 E(IMPR)=1367.323 E(VDW )=485.306 E(CDIH)=333.906 | | E(NOE )=1890.969 E(PLAN)=200.690 | ------------------------------------------------------------------------------- NBONDS: found 13281 intra-atom interactions NBONDS: found 13299 intra-atom interactions NBONDS: found 13282 intra-atom interactions NBONDS: found 13289 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11991 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21001.645 E(kin)=5928.439 temperature=2937.790 | | Etotal =15073.206 grad(E)=176.450 E(BOND)=4100.803 E(ANGL)=5404.840 | | E(DIHE)=0.000 E(IMPR)=3089.455 E(VDW )=96.057 E(CDIH)=344.191 | | E(NOE )=1844.104 E(PLAN)=193.757 | ------------------------------------------------------------------------------- NBONDS: found 11919 intra-atom interactions NBONDS: found 11876 intra-atom interactions NBONDS: found 11851 intra-atom interactions NBONDS: found 11859 intra-atom interactions NBONDS: found 11873 intra-atom interactions NBONDS: found 11868 intra-atom interactions NBONDS: found 11948 intra-atom interactions NBONDS: found 11996 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16923.866 E(kin)=6602.920 temperature=3272.024 | | Etotal =10320.946 grad(E)=125.534 E(BOND)=2013.098 E(ANGL)=3509.281 | | E(DIHE)=0.000 E(IMPR)=1719.136 E(VDW )=93.941 E(CDIH)=514.048 | | E(NOE )=2220.677 E(PLAN)=250.765 | ------------------------------------------------------------------------------- NBONDS: found 12027 intra-atom interactions NBONDS: found 12013 intra-atom interactions NBONDS: found 12006 intra-atom interactions NBONDS: found 12006 intra-atom interactions NBONDS: found 12030 intra-atom interactions NBONDS: found 12000 intra-atom interactions NBONDS: found 11973 intra-atom interactions NBONDS: found 11883 intra-atom interactions NBONDS: found 11807 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15218.025 E(kin)=6508.623 temperature=3225.296 | | Etotal =8709.402 grad(E)=122.508 E(BOND)=2037.856 E(ANGL)=2785.897 | | E(DIHE)=0.000 E(IMPR)=877.337 E(VDW )=91.722 E(CDIH)=513.324 | | E(NOE )=2197.677 E(PLAN)=205.588 | ------------------------------------------------------------------------------- NBONDS: found 11781 intra-atom interactions NBONDS: found 11649 intra-atom interactions NBONDS: found 11650 intra-atom interactions NBONDS: found 11603 intra-atom interactions NBONDS: found 11532 intra-atom interactions NBONDS: found 11501 intra-atom interactions NBONDS: found 11440 intra-atom interactions NBONDS: found 11453 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14831.971 E(kin)=5902.605 temperature=2924.989 | | Etotal =8929.366 grad(E)=127.927 E(BOND)=1808.480 E(ANGL)=2760.303 | | E(DIHE)=0.000 E(IMPR)=1143.997 E(VDW )=92.551 E(CDIH)=266.558 | | E(NOE )=2587.455 E(PLAN)=270.022 | ------------------------------------------------------------------------------- NBONDS: found 11378 intra-atom interactions NBONDS: found 11331 intra-atom interactions NBONDS: found 11362 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11380 intra-atom interactions NBONDS: found 11371 intra-atom interactions NBONDS: found 11394 intra-atom interactions NBONDS: found 11376 intra-atom interactions NBONDS: found 11378 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14590.479 E(kin)=6026.223 temperature=2986.246 | | Etotal =8564.257 grad(E)=122.089 E(BOND)=1902.559 E(ANGL)=2668.931 | | E(DIHE)=0.000 E(IMPR)=877.625 E(VDW )=89.209 E(CDIH)=165.696 | | E(NOE )=2490.968 E(PLAN)=369.267 | ------------------------------------------------------------------------------- NBONDS: found 11386 intra-atom interactions NBONDS: found 11409 intra-atom interactions NBONDS: found 11404 intra-atom interactions NBONDS: found 11435 intra-atom interactions NBONDS: found 11410 intra-atom interactions NBONDS: found 11327 intra-atom interactions NBONDS: found 11321 intra-atom interactions NBONDS: found 11251 intra-atom interactions NBONDS: found 11161 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14459.129 E(kin)=6248.543 temperature=3096.415 | | Etotal =8210.586 grad(E)=122.122 E(BOND)=1833.762 E(ANGL)=2287.047 | | E(DIHE)=0.000 E(IMPR)=780.219 E(VDW )=88.180 E(CDIH)=116.165 | | E(NOE )=2694.575 E(PLAN)=410.637 | ------------------------------------------------------------------------------- NBONDS: found 11074 intra-atom interactions NBONDS: found 10978 intra-atom interactions NBONDS: found 10944 intra-atom interactions NBONDS: found 10877 intra-atom interactions NBONDS: found 10857 intra-atom interactions NBONDS: found 10850 intra-atom interactions NBONDS: found 10875 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14409.765 E(kin)=6124.433 temperature=3034.914 | | Etotal =8285.332 grad(E)=124.142 E(BOND)=1926.849 E(ANGL)=2461.450 | | E(DIHE)=0.000 E(IMPR)=779.637 E(VDW )=84.526 E(CDIH)=126.590 | | E(NOE )=2689.871 E(PLAN)=216.409 | ------------------------------------------------------------------------------- NBONDS: found 10871 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10984 intra-atom interactions NBONDS: found 11007 intra-atom interactions NBONDS: found 11029 intra-atom interactions NBONDS: found 11080 intra-atom interactions NBONDS: found 11150 intra-atom interactions NBONDS: found 11149 intra-atom interactions NBONDS: found 11137 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14151.599 E(kin)=6201.218 temperature=3072.964 | | Etotal =7950.381 grad(E)=118.192 E(BOND)=1753.662 E(ANGL)=2405.149 | | E(DIHE)=0.000 E(IMPR)=798.471 E(VDW )=87.606 E(CDIH)=84.976 | | E(NOE )=2651.778 E(PLAN)=168.738 | ------------------------------------------------------------------------------- NBONDS: found 11106 intra-atom interactions NBONDS: found 11185 intra-atom interactions NBONDS: found 11193 intra-atom interactions NBONDS: found 11270 intra-atom interactions NBONDS: found 11285 intra-atom interactions NBONDS: found 11301 intra-atom interactions NBONDS: found 11313 intra-atom interactions NBONDS: found 11260 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=14462.621 E(kin)=5889.615 temperature=2918.552 | | Etotal =8573.006 grad(E)=124.899 E(BOND)=1775.458 E(ANGL)=2702.846 | | E(DIHE)=0.000 E(IMPR)=829.301 E(VDW )=87.989 E(CDIH)=96.132 | | E(NOE )=2908.654 E(PLAN)=172.625 | ------------------------------------------------------------------------------- NBONDS: found 11215 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11246 intra-atom interactions NBONDS: found 11292 intra-atom interactions NBONDS: found 11272 intra-atom interactions NBONDS: found 11314 intra-atom interactions NBONDS: found 11346 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=14528.633 E(kin)=6076.654 temperature=3011.237 | | Etotal =8451.978 grad(E)=119.331 E(BOND)=1853.317 E(ANGL)=2676.578 | | E(DIHE)=0.000 E(IMPR)=847.121 E(VDW )=81.989 E(CDIH)=111.063 | | E(NOE )=2729.141 E(PLAN)=152.769 | ------------------------------------------------------------------------------- NBONDS: found 11330 intra-atom interactions NBONDS: found 11265 intra-atom interactions NBONDS: found 11258 intra-atom interactions NBONDS: found 11293 intra-atom interactions NBONDS: found 11286 intra-atom interactions NBONDS: found 11326 intra-atom interactions NBONDS: found 11404 intra-atom interactions NBONDS: found 11426 intra-atom interactions NBONDS: found 11491 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=14469.315 E(kin)=6240.678 temperature=3092.518 | | Etotal =8228.637 grad(E)=123.574 E(BOND)=1831.291 E(ANGL)=2507.444 | | E(DIHE)=0.000 E(IMPR)=963.743 E(VDW )=86.471 E(CDIH)=121.261 | | E(NOE )=2543.430 E(PLAN)=174.997 | ------------------------------------------------------------------------------- NBONDS: found 11546 intra-atom interactions NBONDS: found 11528 intra-atom interactions NBONDS: found 11557 intra-atom interactions NBONDS: found 11632 intra-atom interactions NBONDS: found 11591 intra-atom interactions NBONDS: found 11642 intra-atom interactions NBONDS: found 11583 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=14227.750 E(kin)=6062.014 temperature=3003.982 | | Etotal =8165.737 grad(E)=121.770 E(BOND)=1971.426 E(ANGL)=2670.018 | | E(DIHE)=0.000 E(IMPR)=812.987 E(VDW )=83.063 E(CDIH)=112.631 | | E(NOE )=2242.855 E(PLAN)=272.756 | ------------------------------------------------------------------------------- NBONDS: found 11587 intra-atom interactions NBONDS: found 11660 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11729 intra-atom interactions NBONDS: found 11746 intra-atom interactions NBONDS: found 11772 intra-atom interactions NBONDS: found 11818 intra-atom interactions NBONDS: found 11871 intra-atom interactions NBONDS: found 11892 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=14205.572 E(kin)=5880.081 temperature=2913.827 | | Etotal =8325.491 grad(E)=124.892 E(BOND)=2063.216 E(ANGL)=2494.117 | | E(DIHE)=0.000 E(IMPR)=792.909 E(VDW )=86.582 E(CDIH)=117.629 | | E(NOE )=2443.176 E(PLAN)=327.861 | ------------------------------------------------------------------------------- NBONDS: found 11902 intra-atom interactions NBONDS: found 11857 intra-atom interactions NBONDS: found 11860 intra-atom interactions NBONDS: found 11833 intra-atom interactions NBONDS: found 11824 intra-atom interactions NBONDS: found 11786 intra-atom interactions NBONDS: found 11780 intra-atom interactions NBONDS: found 11805 intra-atom interactions NBONDS: found 11856 intra-atom interactions NBONDS: found 11848 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=14378.751 E(kin)=5865.910 temperature=2906.805 | | Etotal =8512.840 grad(E)=122.703 E(BOND)=1884.543 E(ANGL)=2789.749 | | E(DIHE)=0.000 E(IMPR)=830.913 E(VDW )=86.579 E(CDIH)=187.666 | | E(NOE )=2429.801 E(PLAN)=303.590 | ------------------------------------------------------------------------------- NBONDS: found 11878 intra-atom interactions NBONDS: found 11915 intra-atom interactions NBONDS: found 11871 intra-atom interactions NBONDS: found 11825 intra-atom interactions NBONDS: found 11857 intra-atom interactions NBONDS: found 11870 intra-atom interactions NBONDS: found 11895 intra-atom interactions NBONDS: found 11945 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=14449.911 E(kin)=6060.707 temperature=3003.335 | | Etotal =8389.205 grad(E)=121.940 E(BOND)=1995.641 E(ANGL)=2499.058 | | E(DIHE)=0.000 E(IMPR)=943.846 E(VDW )=88.518 E(CDIH)=182.476 | | E(NOE )=2333.493 E(PLAN)=346.174 | ------------------------------------------------------------------------------- NBONDS: found 11979 intra-atom interactions NBONDS: found 11988 intra-atom interactions NBONDS: found 11984 intra-atom interactions NBONDS: found 11950 intra-atom interactions NBONDS: found 11931 intra-atom interactions NBONDS: found 11901 intra-atom interactions NBONDS: found 11862 intra-atom interactions NBONDS: found 11844 intra-atom interactions NBONDS: found 11810 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=14215.824 E(kin)=6131.815 temperature=3038.572 | | Etotal =8084.008 grad(E)=124.252 E(BOND)=1864.998 E(ANGL)=2498.909 | | E(DIHE)=0.000 E(IMPR)=806.316 E(VDW )=84.299 E(CDIH)=139.248 | | E(NOE )=2366.070 E(PLAN)=324.170 | ------------------------------------------------------------------------------- NBONDS: found 11840 intra-atom interactions NBONDS: found 11826 intra-atom interactions NBONDS: found 11863 intra-atom interactions NBONDS: found 11839 intra-atom interactions NBONDS: found 11882 intra-atom interactions NBONDS: found 11896 intra-atom interactions NBONDS: found 11901 intra-atom interactions NBONDS: found 11987 intra-atom interactions NBONDS: found 12000 intra-atom interactions NBONDS: found 12062 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=14271.206 E(kin)=5904.434 temperature=2925.895 | | Etotal =8366.772 grad(E)=125.734 E(BOND)=1905.935 E(ANGL)=2631.549 | | E(DIHE)=0.000 E(IMPR)=785.000 E(VDW )=87.512 E(CDIH)=171.402 | | E(NOE )=2473.147 E(PLAN)=312.228 | ------------------------------------------------------------------------------- NBONDS: found 12075 intra-atom interactions NBONDS: found 12136 intra-atom interactions NBONDS: found 12156 intra-atom interactions NBONDS: found 12155 intra-atom interactions NBONDS: found 12160 intra-atom interactions NBONDS: found 12167 intra-atom interactions NBONDS: found 12227 intra-atom interactions NBONDS: found 12259 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=14297.646 E(kin)=5968.878 temperature=2957.830 | | Etotal =8328.768 grad(E)=124.169 E(BOND)=1933.659 E(ANGL)=2796.672 | | E(DIHE)=0.000 E(IMPR)=798.925 E(VDW )=86.940 E(CDIH)=191.832 | | E(NOE )=2208.935 E(PLAN)=311.806 | ------------------------------------------------------------------------------- NBONDS: found 12295 intra-atom interactions NBONDS: found 12293 intra-atom interactions NBONDS: found 12261 intra-atom interactions NBONDS: found 12213 intra-atom interactions NBONDS: found 12181 intra-atom interactions NBONDS: found 12197 intra-atom interactions NBONDS: found 12197 intra-atom interactions NBONDS: found 12256 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=14154.566 E(kin)=5918.246 temperature=2932.739 | | Etotal =8236.320 grad(E)=128.840 E(BOND)=1955.658 E(ANGL)=2761.777 | | E(DIHE)=0.000 E(IMPR)=826.342 E(VDW )=86.863 E(CDIH)=195.053 | | E(NOE )=2146.738 E(PLAN)=263.889 | ------------------------------------------------------------------------------- NBONDS: found 12255 intra-atom interactions NBONDS: found 12266 intra-atom interactions NBONDS: found 12252 intra-atom interactions NBONDS: found 12237 intra-atom interactions NBONDS: found 12251 intra-atom interactions NBONDS: found 12263 intra-atom interactions NBONDS: found 12238 intra-atom interactions NBONDS: found 12270 intra-atom interactions NBONDS: found 12293 intra-atom interactions NBONDS: found 12258 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=14330.544 E(kin)=5945.733 temperature=2946.360 | | Etotal =8384.811 grad(E)=123.848 E(BOND)=1917.391 E(ANGL)=2705.760 | | E(DIHE)=0.000 E(IMPR)=922.938 E(VDW )=89.872 E(CDIH)=187.236 | | E(NOE )=2271.748 E(PLAN)=289.866 | ------------------------------------------------------------------------------- NBONDS: found 12248 intra-atom interactions NBONDS: found 12198 intra-atom interactions NBONDS: found 12138 intra-atom interactions NBONDS: found 12136 intra-atom interactions NBONDS: found 12132 intra-atom interactions NBONDS: found 12083 intra-atom interactions NBONDS: found 12141 intra-atom interactions NBONDS: found 12090 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=14379.287 E(kin)=6140.295 temperature=3042.774 | | Etotal =8238.992 grad(E)=123.692 E(BOND)=1787.446 E(ANGL)=2762.762 | | E(DIHE)=0.000 E(IMPR)=975.937 E(VDW )=92.259 E(CDIH)=152.358 | | E(NOE )=2182.140 E(PLAN)=286.090 | ------------------------------------------------------------------------------- NBONDS: found 11978 intra-atom interactions NBONDS: found 11914 intra-atom interactions NBONDS: found 11907 intra-atom interactions NBONDS: found 11825 intra-atom interactions NBONDS: found 11772 intra-atom interactions NBONDS: found 11738 intra-atom interactions NBONDS: found 11724 intra-atom interactions NBONDS: found 11646 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=14412.371 E(kin)=6115.938 temperature=3030.704 | | Etotal =8296.433 grad(E)=126.226 E(BOND)=2024.055 E(ANGL)=2616.407 | | E(DIHE)=0.000 E(IMPR)=875.859 E(VDW )=85.845 E(CDIH)=97.530 | | E(NOE )=2389.010 E(PLAN)=207.727 | ------------------------------------------------------------------------------- NBONDS: found 11513 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11343 intra-atom interactions NBONDS: found 11325 intra-atom interactions NBONDS: found 11371 intra-atom interactions NBONDS: found 11352 intra-atom interactions NBONDS: found 11369 intra-atom interactions NBONDS: found 11354 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=14419.576 E(kin)=6008.157 temperature=2977.294 | | Etotal =8411.419 grad(E)=129.368 E(BOND)=1863.784 E(ANGL)=2625.005 | | E(DIHE)=0.000 E(IMPR)=816.235 E(VDW )=82.431 E(CDIH)=83.641 | | E(NOE )=2662.447 E(PLAN)=277.876 | ------------------------------------------------------------------------------- NBONDS: found 11274 intra-atom interactions NBONDS: found 11238 intra-atom interactions NBONDS: found 11203 intra-atom interactions NBONDS: found 11189 intra-atom interactions NBONDS: found 11164 intra-atom interactions NBONDS: found 11172 intra-atom interactions NBONDS: found 11135 intra-atom interactions NBONDS: found 11165 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=14218.929 E(kin)=6139.993 temperature=3042.624 | | Etotal =8078.936 grad(E)=127.350 E(BOND)=1931.644 E(ANGL)=2738.323 | | E(DIHE)=0.000 E(IMPR)=769.877 E(VDW )=77.072 E(CDIH)=104.016 | | E(NOE )=2217.591 E(PLAN)=240.413 | ------------------------------------------------------------------------------- NBONDS: found 11128 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11078 intra-atom interactions NBONDS: found 10999 intra-atom interactions NBONDS: found 10942 intra-atom interactions NBONDS: found 10882 intra-atom interactions NBONDS: found 10854 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=14078.853 E(kin)=6091.292 temperature=3018.491 | | Etotal =7987.562 grad(E)=120.573 E(BOND)=1831.780 E(ANGL)=2633.368 | | E(DIHE)=0.000 E(IMPR)=867.918 E(VDW )=71.955 E(CDIH)=98.361 | | E(NOE )=2187.239 E(PLAN)=296.942 | ------------------------------------------------------------------------------- NBONDS: found 10820 intra-atom interactions NBONDS: found 10817 intra-atom interactions NBONDS: found 10791 intra-atom interactions NBONDS: found 10813 intra-atom interactions NBONDS: found 10772 intra-atom interactions NBONDS: found 10794 intra-atom interactions NBONDS: found 10905 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=14148.517 E(kin)=6011.782 temperature=2979.090 | | Etotal =8136.735 grad(E)=123.303 E(BOND)=1891.070 E(ANGL)=2742.844 | | E(DIHE)=0.000 E(IMPR)=863.766 E(VDW )=72.516 E(CDIH)=131.916 | | E(NOE )=2114.623 E(PLAN)=319.999 | ------------------------------------------------------------------------------- NBONDS: found 10982 intra-atom interactions NBONDS: found 10985 intra-atom interactions NBONDS: found 10975 intra-atom interactions NBONDS: found 10960 intra-atom interactions NBONDS: found 10943 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 11031 intra-atom interactions NBONDS: found 11021 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=14462.624 E(kin)=6065.268 temperature=3005.595 | | Etotal =8397.355 grad(E)=126.104 E(BOND)=2079.835 E(ANGL)=2792.433 | | E(DIHE)=0.000 E(IMPR)=847.552 E(VDW )=72.527 E(CDIH)=142.332 | | E(NOE )=2227.636 E(PLAN)=235.040 | ------------------------------------------------------------------------------- NBONDS: found 11014 intra-atom interactions NBONDS: found 11048 intra-atom interactions NBONDS: found 11063 intra-atom interactions NBONDS: found 11110 intra-atom interactions NBONDS: found 11161 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11284 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=14266.024 E(kin)=6110.224 temperature=3027.873 | | Etotal =8155.799 grad(E)=125.231 E(BOND)=1849.097 E(ANGL)=2795.657 | | E(DIHE)=0.000 E(IMPR)=854.592 E(VDW )=79.010 E(CDIH)=114.096 | | E(NOE )=2186.927 E(PLAN)=276.421 | ------------------------------------------------------------------------------- NBONDS: found 11366 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11525 intra-atom interactions NBONDS: found 11542 intra-atom interactions NBONDS: found 11540 intra-atom interactions NBONDS: found 11582 intra-atom interactions NBONDS: found 11567 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=14330.667 E(kin)=5970.962 temperature=2958.862 | | Etotal =8359.706 grad(E)=130.040 E(BOND)=1954.308 E(ANGL)=2703.803 | | E(DIHE)=0.000 E(IMPR)=869.988 E(VDW )=82.054 E(CDIH)=124.201 | | E(NOE )=2307.518 E(PLAN)=317.834 | ------------------------------------------------------------------------------- NBONDS: found 11688 intra-atom interactions NBONDS: found 11716 intra-atom interactions NBONDS: found 11746 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11750 intra-atom interactions NBONDS: found 11842 intra-atom interactions NBONDS: found 11938 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=14354.221 E(kin)=6027.687 temperature=2986.972 | | Etotal =8326.534 grad(E)=130.576 E(BOND)=2206.468 E(ANGL)=2585.602 | | E(DIHE)=0.000 E(IMPR)=839.648 E(VDW )=88.260 E(CDIH)=77.014 | | E(NOE )=2243.521 E(PLAN)=286.020 | ------------------------------------------------------------------------------- NBONDS: found 11975 intra-atom interactions NBONDS: found 11989 intra-atom interactions NBONDS: found 11981 intra-atom interactions NBONDS: found 11972 intra-atom interactions NBONDS: found 11983 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11965 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=14321.878 E(kin)=5890.997 temperature=2919.237 | | Etotal =8430.881 grad(E)=124.742 E(BOND)=2055.653 E(ANGL)=2710.075 | | E(DIHE)=0.000 E(IMPR)=810.580 E(VDW )=89.531 E(CDIH)=88.892 | | E(NOE )=2426.758 E(PLAN)=249.392 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11937 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22686.340 E(kin)=5890.997 temperature=2919.237 | | Etotal =16795.343 grad(E)=307.871 E(BOND)=5139.133 E(ANGL)=6775.188 | | E(DIHE)=0.000 E(IMPR)=2026.449 E(VDW )=89.531 E(CDIH)=88.892 | | E(NOE )=2426.758 E(PLAN)=249.392 | ------------------------------------------------------------------------------- NBONDS: found 11954 intra-atom interactions NBONDS: found 11872 intra-atom interactions NBONDS: found 11933 intra-atom interactions NBONDS: found 11872 intra-atom interactions NBONDS: found 11905 intra-atom interactions NBONDS: found 11924 intra-atom interactions NBONDS: found 11918 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16306.808 E(kin)=6547.416 temperature=3244.520 | | Etotal =9759.392 grad(E)=210.077 E(BOND)=2589.282 E(ANGL)=2985.604 | | E(DIHE)=0.000 E(IMPR)=917.369 E(VDW )=89.016 E(CDIH)=86.285 | | E(NOE )=2867.625 E(PLAN)=224.210 | ------------------------------------------------------------------------------- NBONDS: found 11838 intra-atom interactions NBONDS: found 11846 intra-atom interactions NBONDS: found 11872 intra-atom interactions NBONDS: found 11861 intra-atom interactions NBONDS: found 11771 intra-atom interactions NBONDS: found 11737 intra-atom interactions NBONDS: found 11706 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15487.382 E(kin)=6000.818 temperature=2973.657 | | Etotal =9486.564 grad(E)=213.968 E(BOND)=2374.399 E(ANGL)=2930.888 | | E(DIHE)=0.000 E(IMPR)=993.718 E(VDW )=91.182 E(CDIH)=87.671 | | E(NOE )=2788.171 E(PLAN)=220.536 | ------------------------------------------------------------------------------- NBONDS: found 11698 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11517 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11532 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15177.683 E(kin)=6199.937 temperature=3072.329 | | Etotal =8977.747 grad(E)=214.046 E(BOND)=2107.410 E(ANGL)=2838.105 | | E(DIHE)=0.000 E(IMPR)=965.142 E(VDW )=82.016 E(CDIH)=65.782 | | E(NOE )=2677.192 E(PLAN)=242.100 | ------------------------------------------------------------------------------- NBONDS: found 11505 intra-atom interactions NBONDS: found 11564 intra-atom interactions NBONDS: found 11503 intra-atom interactions NBONDS: found 11561 intra-atom interactions NBONDS: found 11518 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11488 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14813.511 E(kin)=6045.832 temperature=2995.964 | | Etotal =8767.680 grad(E)=205.983 E(BOND)=2260.419 E(ANGL)=2690.300 | | E(DIHE)=0.000 E(IMPR)=1119.696 E(VDW )=84.617 E(CDIH)=53.752 | | E(NOE )=2302.172 E(PLAN)=256.723 | ------------------------------------------------------------------------------- NBONDS: found 11493 intra-atom interactions NBONDS: found 11470 intra-atom interactions NBONDS: found 11433 intra-atom interactions NBONDS: found 11462 intra-atom interactions NBONDS: found 11476 intra-atom interactions NBONDS: found 11435 intra-atom interactions NBONDS: found 11408 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14806.459 E(kin)=5928.296 temperature=2937.720 | | Etotal =8878.163 grad(E)=209.652 E(BOND)=2255.744 E(ANGL)=2928.096 | | E(DIHE)=0.000 E(IMPR)=1060.773 E(VDW )=84.590 E(CDIH)=70.189 | | E(NOE )=2203.240 E(PLAN)=275.530 | ------------------------------------------------------------------------------- NBONDS: found 11348 intra-atom interactions NBONDS: found 11375 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11378 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11458 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14875.212 E(kin)=5810.862 temperature=2879.526 | | Etotal =9064.350 grad(E)=211.346 E(BOND)=2253.820 E(ANGL)=2823.517 | | E(DIHE)=0.000 E(IMPR)=1068.156 E(VDW )=89.974 E(CDIH)=85.293 | | E(NOE )=2431.318 E(PLAN)=312.272 | ------------------------------------------------------------------------------- NBONDS: found 11589 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11664 intra-atom interactions NBONDS: found 11677 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11610 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14742.076 E(kin)=6114.348 temperature=3029.916 | | Etotal =8627.728 grad(E)=208.520 E(BOND)=2298.049 E(ANGL)=2668.289 | | E(DIHE)=0.000 E(IMPR)=893.689 E(VDW )=95.484 E(CDIH)=96.778 | | E(NOE )=2283.064 E(PLAN)=292.374 | ------------------------------------------------------------------------------- NBONDS: found 11630 intra-atom interactions NBONDS: found 11687 intra-atom interactions NBONDS: found 11633 intra-atom interactions NBONDS: found 11678 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 19:48:45 created by user: COOR>ATOM 1 P GUA 1 14.748 -1.511 5.921 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 13.287 -5.798 6.679 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6240 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6532 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3310 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2511 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3599 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3936 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6263 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2044 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0022 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5843 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7189 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4662 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2230 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2222 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4735 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4413 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9099 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1719 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6962 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6070 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4525 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 14979 intra-atom interactions NBONDS: found 15045 intra-atom interactions NBONDS: found 15234 intra-atom interactions NBONDS: found 15321 intra-atom interactions NBONDS: found 15553 intra-atom interactions NBONDS: found 15738 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =123287.432 grad(E)=419.067 E(BOND)=18741.218 E(VDW )=12789.489 | | E(CDIH)=4796.180 E(NOE )=86259.781 E(PLAN)=700.763 | ------------------------------------------------------------------------------- NBONDS: found 15810 intra-atom interactions NBONDS: found 15872 intra-atom interactions NBONDS: found 15862 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =70306.560 grad(E)=214.929 E(BOND)=5776.378 E(VDW )=9152.607 | | E(CDIH)=3701.018 E(NOE )=51126.538 E(PLAN)=550.018 | ------------------------------------------------------------------------------- NBONDS: found 15883 intra-atom interactions NBONDS: found 15817 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =51721.552 grad(E)=134.110 E(BOND)=2588.310 E(VDW )=6418.549 | | E(CDIH)=2825.624 E(NOE )=39506.353 E(PLAN)=382.715 | ------------------------------------------------------------------------------- NBONDS: found 15799 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =41491.840 grad(E)=107.355 E(BOND)=2070.744 E(VDW )=4652.389 | | E(CDIH)=2480.980 E(NOE )=31997.763 E(PLAN)=289.965 | ------------------------------------------------------------------------------- NBONDS: found 15767 intra-atom interactions NBONDS: found 15761 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =35812.438 grad(E)=83.429 E(BOND)=1488.390 E(VDW )=4402.680 | | E(CDIH)=2369.594 E(NOE )=27273.040 E(PLAN)=278.735 | ------------------------------------------------------------------------------- NBONDS: found 15682 intra-atom interactions NBONDS: found 15590 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =30606.661 grad(E)=72.401 E(BOND)=1243.140 E(VDW )=3744.659 | | E(CDIH)=2225.488 E(NOE )=23079.519 E(PLAN)=313.855 | ------------------------------------------------------------------------------- NBONDS: found 15496 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =27213.020 grad(E)=91.137 E(BOND)=1085.886 E(VDW )=2846.137 | | E(CDIH)=2326.501 E(NOE )=20630.604 E(PLAN)=323.891 | ------------------------------------------------------------------------------- NBONDS: found 15450 intra-atom interactions NBONDS: found 15431 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =23720.421 grad(E)=56.756 E(BOND)=766.060 E(VDW )=2265.225 | | E(CDIH)=1852.744 E(NOE )=18571.819 E(PLAN)=264.573 | ------------------------------------------------------------------------------- NBONDS: found 15281 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0012 ----------------------- | Etotal =41969.616 grad(E)=530.989 E(BOND)=20765.415 E(VDW )=2290.722 | | E(CDIH)=2234.256 E(NOE )=16451.962 E(PLAN)=227.262 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =20091.028 grad(E)=47.759 E(BOND)=568.238 E(VDW )=1771.525 | | E(CDIH)=1548.178 E(NOE )=15981.403 E(PLAN)=221.684 | ------------------------------------------------------------------------------- NBONDS: found 15286 intra-atom interactions NBONDS: found 15206 intra-atom interactions NBONDS: found 15131 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0014 ----------------------- | Etotal =44008.194 grad(E)=532.608 E(BOND)=24042.683 E(VDW )=2632.077 | | E(CDIH)=2243.060 E(NOE )=14806.942 E(PLAN)=283.432 | ------------------------------------------------------------------------------- NBONDS: found 15177 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =18775.941 grad(E)=66.035 E(BOND)=466.032 E(VDW )=1732.591 | | E(CDIH)=1818.194 E(NOE )=14538.560 E(PLAN)=220.564 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =18777.656 grad(E)=66.202 E(BOND)=465.769 E(VDW )=1732.894 | | E(CDIH)=1818.494 E(NOE )=14539.960 E(PLAN)=220.539 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =18777.678 grad(E)=66.204 E(BOND)=465.765 E(VDW )=1732.898 | | E(CDIH)=1818.498 E(NOE )=14539.978 E(PLAN)=220.539 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =18463.834 grad(E)=30.188 E(BOND)=465.765 E(VDW )=1732.898 | | E(CDIH)=1504.654 E(NOE )=14539.978 E(PLAN)=220.539 | ------------------------------------------------------------------------------- %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 15200 intra-atom interactions NBONDS: found 15138 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =116401.603 grad(E)=368.704 E(BOND)=14188.539 E(ANGL)=75828.343 | | E(VDW )=3420.641 E(CDIH)=3350.573 E(NOE )=19163.918 E(PLAN)=449.590 | ------------------------------------------------------------------------------- NBONDS: found 15026 intra-atom interactions NBONDS: found 14999 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =80166.262 grad(E)=177.648 E(BOND)=4765.404 E(ANGL)=42166.662 | | E(VDW )=4585.121 E(CDIH)=3724.910 E(NOE )=24353.302 E(PLAN)=570.864 | ------------------------------------------------------------------------------- NBONDS: found 15030 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =67355.608 grad(E)=131.372 E(BOND)=3793.928 E(ANGL)=30959.612 | | E(VDW )=4142.623 E(CDIH)=3692.203 E(NOE )=24149.162 E(PLAN)=618.080 | ------------------------------------------------------------------------------- NBONDS: found 14965 intra-atom interactions NBONDS: found 14849 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =59532.188 grad(E)=119.954 E(BOND)=2818.408 E(ANGL)=23444.986 | | E(VDW )=3748.331 E(CDIH)=3734.436 E(NOE )=25123.498 E(PLAN)=662.529 | ------------------------------------------------------------------------------- NBONDS: found 14762 intra-atom interactions NBONDS: found 14658 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =53451.796 grad(E)=107.107 E(BOND)=2818.091 E(ANGL)=19079.673 | | E(VDW )=3649.853 E(CDIH)=3691.780 E(NOE )=23557.591 E(PLAN)=654.808 | ------------------------------------------------------------------------------- NBONDS: found 14554 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =48191.065 grad(E)=109.574 E(BOND)=2437.384 E(ANGL)=15256.765 | | E(VDW )=3415.984 E(CDIH)=3796.722 E(NOE )=22633.132 E(PLAN)=651.077 | ------------------------------------------------------------------------------- NBONDS: found 14507 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =43952.681 grad(E)=66.182 E(BOND)=2155.245 E(ANGL)=12563.542 | | E(VDW )=2982.859 E(CDIH)=3875.446 E(NOE )=21708.658 E(PLAN)=666.930 | ------------------------------------------------------------------------------- NBONDS: found 14448 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =41186.300 grad(E)=63.585 E(BOND)=1737.753 E(ANGL)=10806.836 | | E(VDW )=2726.416 E(CDIH)=3792.361 E(NOE )=21451.686 E(PLAN)=671.248 | ------------------------------------------------------------------------------- NBONDS: found 14385 intra-atom interactions NBONDS: found 14341 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =38680.167 grad(E)=78.236 E(BOND)=1793.469 E(ANGL)=9523.337 | | E(VDW )=2578.487 E(CDIH)=3627.584 E(NOE )=20491.016 E(PLAN)=666.276 | ------------------------------------------------------------------------------- NBONDS: found 14260 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36736.872 grad(E)=56.003 E(BOND)=1627.443 E(ANGL)=8894.590 | | E(VDW )=2604.072 E(CDIH)=3466.258 E(NOE )=19487.924 E(PLAN)=656.585 | ------------------------------------------------------------------------------- NBONDS: found 14246 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =35389.616 grad(E)=38.171 E(BOND)=1422.329 E(ANGL)=8358.736 | | E(VDW )=2637.268 E(CDIH)=3447.887 E(NOE )=18873.352 E(PLAN)=650.044 | ------------------------------------------------------------------------------- NBONDS: found 14205 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =34545.306 grad(E)=34.972 E(BOND)=1413.524 E(ANGL)=8438.755 | | E(VDW )=2568.387 E(CDIH)=3411.851 E(NOE )=18063.463 E(PLAN)=649.326 | ------------------------------------------------------------------------------- NBONDS: found 14123 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =33846.378 grad(E)=35.835 E(BOND)=1259.067 E(ANGL)=8193.367 | | E(VDW )=2554.001 E(CDIH)=3364.445 E(NOE )=17834.583 E(PLAN)=640.915 | ------------------------------------------------------------------------------- NBONDS: found 14044 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =32838.039 grad(E)=39.809 E(BOND)=1274.113 E(ANGL)=7922.164 | | E(VDW )=2416.789 E(CDIH)=3355.289 E(NOE )=17256.862 E(PLAN)=612.822 | ------------------------------------------------------------------------------- NBONDS: found 13922 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =32153.341 grad(E)=36.560 E(BOND)=1164.993 E(ANGL)=7691.858 | | E(VDW )=2361.246 E(CDIH)=3296.912 E(NOE )=17035.093 E(PLAN)=603.240 | ------------------------------------------------------------------------------- NBONDS: found 13788 intra-atom interactions NBONDS: found 13728 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =31596.065 grad(E)=36.387 E(BOND)=1200.628 E(ANGL)=7726.868 | | E(VDW )=2336.506 E(CDIH)=3236.314 E(NOE )=16513.101 E(PLAN)=582.648 | ------------------------------------------------------------------------------- NBONDS: found 13624 intra-atom interactions NBONDS: found 13609 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =30900.044 grad(E)=35.345 E(BOND)=1153.035 E(ANGL)=7555.897 | | E(VDW )=2350.216 E(CDIH)=3198.659 E(NOE )=16060.232 E(PLAN)=582.004 | ------------------------------------------------------------------------------- NBONDS: found 13571 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =30285.401 grad(E)=29.501 E(BOND)=1189.299 E(ANGL)=7319.172 | | E(VDW )=2451.319 E(CDIH)=3148.226 E(NOE )=15592.954 E(PLAN)=584.432 | ------------------------------------------------------------------------------- NBONDS: found 13475 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =29774.409 grad(E)=29.502 E(BOND)=1130.261 E(ANGL)=7150.437 | | E(VDW )=2517.473 E(CDIH)=3095.479 E(NOE )=15297.637 E(PLAN)=583.122 | ------------------------------------------------------------------------------- NBONDS: found 13395 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29132.861 grad(E)=39.429 E(BOND)=1121.000 E(ANGL)=7004.271 | | E(VDW )=2472.315 E(CDIH)=3025.071 E(NOE )=14937.054 E(PLAN)=573.149 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =28594.004 grad(E)=29.318 E(BOND)=1098.465 E(ANGL)=6840.111 | | E(VDW )=2414.469 E(CDIH)=2980.935 E(NOE )=14693.645 E(PLAN)=566.380 | ------------------------------------------------------------------------------- NBONDS: found 13350 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28093.533 grad(E)=30.632 E(BOND)=1097.394 E(ANGL)=6669.386 | | E(VDW )=2310.932 E(CDIH)=2945.946 E(NOE )=14521.918 E(PLAN)=547.957 | ------------------------------------------------------------------------------- NBONDS: found 13302 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =27697.116 grad(E)=24.702 E(BOND)=1115.232 E(ANGL)=6578.114 | | E(VDW )=2201.946 E(CDIH)=2916.126 E(NOE )=14342.022 E(PLAN)=543.676 | ------------------------------------------------------------------------------- NBONDS: found 13183 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27377.758 grad(E)=21.902 E(BOND)=1076.072 E(ANGL)=6458.303 | | E(VDW )=2135.517 E(CDIH)=2888.884 E(NOE )=14287.093 E(PLAN)=531.889 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =26884.557 grad(E)=33.134 E(BOND)=1180.051 E(ANGL)=6217.655 | | E(VDW )=2057.639 E(CDIH)=2835.224 E(NOE )=14068.276 E(PLAN)=525.712 | ------------------------------------------------------------------------------- NBONDS: found 13099 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =26458.529 grad(E)=19.720 E(BOND)=1075.059 E(ANGL)=5991.268 | | E(VDW )=2014.837 E(CDIH)=2786.798 E(NOE )=14083.139 E(PLAN)=507.428 | ------------------------------------------------------------------------------- NBONDS: found 12991 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0000 ----------------------- | Etotal =26138.987 grad(E)=28.475 E(BOND)=1162.701 E(ANGL)=5845.311 | | E(VDW )=1957.806 E(CDIH)=2766.301 E(NOE )=13922.323 E(PLAN)=484.545 | ------------------------------------------------------------------------------- NBONDS: found 12915 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0000 ----------------------- | Etotal =25689.878 grad(E)=25.357 E(BOND)=1116.469 E(ANGL)=5643.030 | | E(VDW )=1707.826 E(CDIH)=2745.732 E(NOE )=14020.662 E(PLAN)=456.159 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0000 ----------------------- | Etotal =25351.832 grad(E)=25.079 E(BOND)=1046.964 E(ANGL)=5569.914 | | E(VDW )=1568.915 E(CDIH)=2723.625 E(NOE )=14015.448 E(PLAN)=426.965 | ------------------------------------------------------------------------------- NBONDS: found 12789 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =25022.035 grad(E)=22.234 E(BOND)=1084.147 E(ANGL)=5526.053 | | E(VDW )=1488.234 E(CDIH)=2656.953 E(NOE )=13875.021 E(PLAN)=391.627 | ------------------------------------------------------------------------------- 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= 0.162651567E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : -0.28269 0.24873 0.16052 ang. mom. [amu A/ps] : -12678.60651 -26035.82651 -91010.44457 kin. ener. [Kcal/mol] : 13.55480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12726 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37618.004 E(kin)=6588.424 temperature=3264.841 | | Etotal =31029.580 grad(E)=85.089 E(BOND)=108.415 E(ANGL)=552.605 | | E(DIHE)=0.000 E(IMPR)=11956.725 E(VDW )=1488.234 E(CDIH)=2656.953 | | E(NOE )=13875.021 E(PLAN)=391.627 | ------------------------------------------------------------------------------- NBONDS: found 12750 intra-atom interactions NBONDS: found 12744 intra-atom interactions NBONDS: found 12696 intra-atom interactions NBONDS: found 12663 intra-atom interactions NBONDS: found 12643 intra-atom interactions NBONDS: found 12554 intra-atom interactions NBONDS: found 12524 intra-atom interactions NBONDS: found 12516 intra-atom interactions NBONDS: found 12576 intra-atom interactions NBONDS: found 12565 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32563.736 E(kin)=7328.957 temperature=3631.806 | | Etotal =25234.779 grad(E)=75.170 E(BOND)=2971.915 E(ANGL)=5199.627 | | E(DIHE)=0.000 E(IMPR)=6301.594 E(VDW )=903.183 E(CDIH)=1163.871 | | E(NOE )=8496.485 E(PLAN)=198.103 | ------------------------------------------------------------------------------- NBONDS: found 12502 intra-atom interactions NBONDS: found 12485 intra-atom interactions NBONDS: found 12431 intra-atom interactions NBONDS: found 12386 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12317 intra-atom interactions NBONDS: found 12301 intra-atom interactions NBONDS: found 12301 intra-atom interactions NBONDS: found 12313 intra-atom interactions NBONDS: found 12266 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29319.913 E(kin)=6316.113 temperature=3129.899 | | Etotal =23003.800 grad(E)=69.089 E(BOND)=2915.542 E(ANGL)=4774.429 | | E(DIHE)=0.000 E(IMPR)=5586.266 E(VDW )=715.182 E(CDIH)=1364.470 | | E(NOE )=7468.777 E(PLAN)=179.134 | ------------------------------------------------------------------------------- NBONDS: found 12187 intra-atom interactions NBONDS: found 12152 intra-atom interactions NBONDS: found 12146 intra-atom interactions NBONDS: found 12113 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 12027 intra-atom interactions NBONDS: found 12040 intra-atom interactions NBONDS: found 12002 intra-atom interactions NBONDS: found 11974 intra-atom interactions NBONDS: found 12004 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28657.657 E(kin)=6176.258 temperature=3060.595 | | Etotal =22481.399 grad(E)=68.250 E(BOND)=2863.725 E(ANGL)=4424.167 | | E(DIHE)=0.000 E(IMPR)=5402.929 E(VDW )=579.868 E(CDIH)=1291.431 | | E(NOE )=7657.197 E(PLAN)=262.081 | ------------------------------------------------------------------------------- NBONDS: found 11924 intra-atom interactions NBONDS: found 11913 intra-atom interactions NBONDS: found 11909 intra-atom interactions NBONDS: found 11897 intra-atom interactions NBONDS: found 11943 intra-atom interactions NBONDS: found 11914 intra-atom interactions NBONDS: found 11944 intra-atom interactions NBONDS: found 11962 intra-atom interactions NBONDS: found 11928 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28708.906 E(kin)=6247.725 temperature=3096.010 | | Etotal =22461.181 grad(E)=66.387 E(BOND)=2886.242 E(ANGL)=4697.716 | | E(DIHE)=0.000 E(IMPR)=5546.447 E(VDW )=544.584 E(CDIH)=1181.286 | | E(NOE )=7346.360 E(PLAN)=258.547 | ------------------------------------------------------------------------------- NBONDS: found 11929 intra-atom interactions NBONDS: found 11865 intra-atom interactions NBONDS: found 11877 intra-atom interactions NBONDS: found 11828 intra-atom interactions NBONDS: found 11825 intra-atom interactions NBONDS: found 11853 intra-atom interactions NBONDS: found 11943 intra-atom interactions NBONDS: found 12008 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 12035 intra-atom interactions NBONDS: found 12076 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28799.475 E(kin)=6568.346 temperature=3254.891 | | Etotal =22231.129 grad(E)=65.347 E(BOND)=2538.758 E(ANGL)=4882.666 | | E(DIHE)=0.000 E(IMPR)=5530.291 E(VDW )=656.690 E(CDIH)=1204.130 | | E(NOE )=7258.041 E(PLAN)=160.552 | ------------------------------------------------------------------------------- NBONDS: found 12063 intra-atom interactions NBONDS: found 12026 intra-atom interactions NBONDS: found 12021 intra-atom interactions NBONDS: found 11999 intra-atom interactions NBONDS: found 11991 intra-atom interactions NBONDS: found 12015 intra-atom interactions NBONDS: found 12000 intra-atom interactions NBONDS: found 11954 intra-atom interactions NBONDS: found 11937 intra-atom interactions NBONDS: found 11923 intra-atom interactions NBONDS: found 11940 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27895.948 E(kin)=6336.807 temperature=3140.154 | | Etotal =21559.141 grad(E)=64.836 E(BOND)=2529.334 E(ANGL)=4405.307 | | E(DIHE)=0.000 E(IMPR)=5493.993 E(VDW )=625.659 E(CDIH)=1267.007 | | E(NOE )=7006.073 E(PLAN)=231.768 | ------------------------------------------------------------------------------- NBONDS: found 11934 intra-atom interactions NBONDS: found 12001 intra-atom interactions NBONDS: found 11962 intra-atom interactions NBONDS: found 12008 intra-atom interactions NBONDS: found 11995 intra-atom interactions NBONDS: found 11950 intra-atom interactions NBONDS: found 11895 intra-atom interactions NBONDS: found 11891 intra-atom interactions NBONDS: found 11804 intra-atom interactions NBONDS: found 11758 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27335.924 E(kin)=6390.752 temperature=3166.886 | | Etotal =20945.172 grad(E)=66.478 E(BOND)=2720.190 E(ANGL)=3988.016 | | E(DIHE)=0.000 E(IMPR)=5394.856 E(VDW )=439.122 E(CDIH)=1357.653 | | E(NOE )=6860.071 E(PLAN)=185.264 | ------------------------------------------------------------------------------- NBONDS: found 11690 intra-atom interactions NBONDS: found 11673 intra-atom interactions NBONDS: found 11605 intra-atom interactions NBONDS: found 11589 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11629 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39538.191 E(kin)=5940.627 temperature=2943.830 | | Etotal =33597.564 grad(E)=131.518 E(BOND)=5124.948 E(ANGL)=9499.515 | | E(DIHE)=0.000 E(IMPR)=10399.453 E(VDW )=427.517 E(CDIH)=1046.115 | | E(NOE )=6928.600 E(PLAN)=171.416 | ------------------------------------------------------------------------------- NBONDS: found 11646 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11591 intra-atom interactions NBONDS: found 11586 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11590 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11553 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11536 intra-atom interactions NBONDS: found 11516 intra-atom interactions NBONDS: found 11510 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35983.948 E(kin)=6773.375 temperature=3356.492 | | Etotal =29210.574 grad(E)=101.973 E(BOND)=3344.889 E(ANGL)=6487.826 | | E(DIHE)=0.000 E(IMPR)=8931.491 E(VDW )=819.790 E(CDIH)=1509.302 | | E(NOE )=7774.475 E(PLAN)=342.801 | ------------------------------------------------------------------------------- NBONDS: found 11476 intra-atom interactions NBONDS: found 11450 intra-atom interactions NBONDS: found 11415 intra-atom interactions NBONDS: found 11441 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11415 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11381 intra-atom interactions NBONDS: found 11415 intra-atom interactions NBONDS: found 11468 intra-atom interactions NBONDS: found 11458 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=34861.618 E(kin)=6964.292 temperature=3451.099 | | Etotal =27897.326 grad(E)=96.930 E(BOND)=3011.633 E(ANGL)=6693.787 | | E(DIHE)=0.000 E(IMPR)=8596.668 E(VDW )=763.765 E(CDIH)=1372.649 | | E(NOE )=7247.992 E(PLAN)=210.831 | ------------------------------------------------------------------------------- NBONDS: found 11435 intra-atom interactions NBONDS: found 11427 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11444 intra-atom interactions NBONDS: found 11487 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11504 intra-atom interactions NBONDS: found 11456 intra-atom interactions NBONDS: found 11444 intra-atom interactions NBONDS: found 11431 intra-atom interactions NBONDS: found 11460 intra-atom interactions NBONDS: found 11456 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=34080.926 E(kin)=6405.331 temperature=3174.111 | | Etotal =27675.594 grad(E)=97.515 E(BOND)=2989.764 E(ANGL)=6223.881 | | E(DIHE)=0.000 E(IMPR)=8646.891 E(VDW )=665.869 E(CDIH)=1383.581 | | E(NOE )=7454.940 E(PLAN)=310.668 | ------------------------------------------------------------------------------- NBONDS: found 11468 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11543 intra-atom interactions NBONDS: found 11482 intra-atom interactions NBONDS: found 11505 intra-atom interactions NBONDS: found 11538 intra-atom interactions NBONDS: found 11601 intra-atom interactions NBONDS: found 11594 intra-atom interactions NBONDS: found 11633 intra-atom interactions NBONDS: found 11680 intra-atom interactions NBONDS: found 11732 intra-atom interactions NBONDS: found 11741 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=33757.125 E(kin)=6160.104 temperature=3052.590 | | Etotal =27597.021 grad(E)=94.309 E(BOND)=2874.487 E(ANGL)=6179.454 | | E(DIHE)=0.000 E(IMPR)=8187.097 E(VDW )=979.689 E(CDIH)=1567.656 | | E(NOE )=7571.483 E(PLAN)=237.155 | ------------------------------------------------------------------------------- NBONDS: found 11804 intra-atom interactions NBONDS: found 11817 intra-atom interactions NBONDS: found 11768 intra-atom interactions NBONDS: found 11740 intra-atom interactions NBONDS: found 11733 intra-atom interactions NBONDS: found 11708 intra-atom interactions NBONDS: found 11683 intra-atom interactions NBONDS: found 11705 intra-atom interactions NBONDS: found 11691 intra-atom interactions NBONDS: found 11692 intra-atom interactions NBONDS: found 11701 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=34333.970 E(kin)=6535.983 temperature=3238.854 | | Etotal =27797.987 grad(E)=94.488 E(BOND)=3185.948 E(ANGL)=6286.816 | | E(DIHE)=0.000 E(IMPR)=8923.851 E(VDW )=732.334 E(CDIH)=1369.307 | | E(NOE )=7048.188 E(PLAN)=251.543 | ------------------------------------------------------------------------------- NBONDS: found 11720 intra-atom interactions NBONDS: found 11749 intra-atom interactions NBONDS: found 11768 intra-atom interactions NBONDS: found 11781 intra-atom interactions NBONDS: found 11799 intra-atom interactions NBONDS: found 11818 intra-atom interactions NBONDS: found 11802 intra-atom interactions NBONDS: found 11811 intra-atom interactions NBONDS: found 11812 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11820 intra-atom interactions NBONDS: found 11810 intra-atom interactions NBONDS: found 11789 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=33317.795 E(kin)=6076.636 temperature=3011.228 | | Etotal =27241.158 grad(E)=94.017 E(BOND)=2824.611 E(ANGL)=5712.915 | | E(DIHE)=0.000 E(IMPR)=8685.417 E(VDW )=546.637 E(CDIH)=1504.252 | | E(NOE )=7736.812 E(PLAN)=230.514 | ------------------------------------------------------------------------------- NBONDS: found 11815 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11843 intra-atom interactions NBONDS: found 11856 intra-atom interactions NBONDS: found 11858 intra-atom interactions NBONDS: found 11884 intra-atom interactions NBONDS: found 11884 intra-atom interactions NBONDS: found 11894 intra-atom interactions NBONDS: found 11915 intra-atom interactions NBONDS: found 11908 intra-atom interactions NBONDS: found 11938 intra-atom interactions NBONDS: found 12003 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=33277.352 E(kin)=6200.526 temperature=3072.621 | | Etotal =27076.825 grad(E)=89.812 E(BOND)=2773.840 E(ANGL)=5932.072 | | E(DIHE)=0.000 E(IMPR)=8547.803 E(VDW )=854.021 E(CDIH)=1481.655 | | E(NOE )=7233.465 E(PLAN)=253.969 | ------------------------------------------------------------------------------- NBONDS: found 11957 intra-atom interactions NBONDS: found 11997 intra-atom interactions NBONDS: found 11999 intra-atom interactions NBONDS: found 12007 intra-atom interactions NBONDS: found 11987 intra-atom interactions NBONDS: found 11988 intra-atom interactions NBONDS: found 12005 intra-atom interactions NBONDS: found 12020 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12027 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=42089.315 E(kin)=6050.558 temperature=2998.306 | | Etotal =36038.757 grad(E)=116.401 E(BOND)=3078.477 E(ANGL)=5682.040 | | E(DIHE)=0.000 E(IMPR)=17468.974 E(VDW )=368.488 E(CDIH)=1500.216 | | E(NOE )=7672.178 E(PLAN)=268.383 | ------------------------------------------------------------------------------- NBONDS: found 12042 intra-atom interactions NBONDS: found 12079 intra-atom interactions NBONDS: found 12138 intra-atom interactions NBONDS: found 12138 intra-atom interactions NBONDS: found 12159 intra-atom interactions NBONDS: found 12195 intra-atom interactions NBONDS: found 12202 intra-atom interactions NBONDS: found 12212 intra-atom interactions NBONDS: found 12235 intra-atom interactions NBONDS: found 12290 intra-atom interactions NBONDS: found 12298 intra-atom interactions NBONDS: found 12322 intra-atom interactions NBONDS: found 12353 intra-atom interactions NBONDS: found 12362 intra-atom interactions NBONDS: found 12350 intra-atom interactions NBONDS: found 12336 intra-atom interactions NBONDS: found 12370 intra-atom interactions NBONDS: found 12379 intra-atom interactions NBONDS: found 12315 intra-atom interactions NBONDS: found 12310 intra-atom interactions NBONDS: found 12314 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=38165.627 E(kin)=7738.497 temperature=3834.750 | | Etotal =30427.130 grad(E)=110.603 E(BOND)=3723.375 E(ANGL)=8097.357 | | E(DIHE)=0.000 E(IMPR)=6814.528 E(VDW )=427.856 E(CDIH)=1671.036 | | E(NOE )=9398.620 E(PLAN)=294.358 | ------------------------------------------------------------------------------- NBONDS: found 12309 intra-atom interactions NBONDS: found 12328 intra-atom interactions NBONDS: found 12309 intra-atom interactions NBONDS: found 12363 intra-atom interactions NBONDS: found 12377 intra-atom interactions NBONDS: found 12396 intra-atom interactions NBONDS: found 12422 intra-atom interactions NBONDS: found 12440 intra-atom interactions NBONDS: found 12442 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12478 intra-atom interactions NBONDS: found 12515 intra-atom interactions NBONDS: found 12542 intra-atom interactions NBONDS: found 12539 intra-atom interactions NBONDS: found 12559 intra-atom interactions NBONDS: found 12576 intra-atom interactions NBONDS: found 12595 intra-atom interactions NBONDS: found 12596 intra-atom interactions NBONDS: found 12598 intra-atom interactions NBONDS: found 12617 intra-atom interactions NBONDS: found 12650 intra-atom interactions NBONDS: found 12686 intra-atom interactions NBONDS: found 12723 intra-atom interactions NBONDS: found 12741 intra-atom interactions NBONDS: found 12759 intra-atom interactions NBONDS: found 12789 intra-atom interactions NBONDS: found 12843 intra-atom interactions NBONDS: found 12852 intra-atom interactions NBONDS: found 12860 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=36569.450 E(kin)=8594.183 temperature=4258.779 | | Etotal =27975.267 grad(E)=171.791 E(BOND)=3692.253 E(ANGL)=6829.180 | | E(DIHE)=0.000 E(IMPR)=5726.878 E(VDW )=480.349 E(CDIH)=1582.686 | | E(NOE )=9270.332 E(PLAN)=393.589 | ------------------------------------------------------------------------------- NBONDS: found 12890 intra-atom interactions NBONDS: found 12889 intra-atom interactions NBONDS: found 12921 intra-atom interactions NBONDS: found 12935 intra-atom interactions NBONDS: found 12942 intra-atom interactions NBONDS: found 12975 intra-atom interactions NBONDS: found 12994 intra-atom interactions NBONDS: found 12994 intra-atom interactions NBONDS: found 13013 intra-atom interactions NBONDS: found 13034 intra-atom interactions NBONDS: found 13065 intra-atom interactions NBONDS: found 13092 intra-atom interactions NBONDS: found 13101 intra-atom interactions NBONDS: found 13139 intra-atom interactions NBONDS: found 13191 intra-atom interactions NBONDS: found 13214 intra-atom interactions NBONDS: found 13245 intra-atom interactions NBONDS: found 13254 intra-atom interactions NBONDS: found 13280 intra-atom interactions NBONDS: found 13318 intra-atom interactions NBONDS: found 13359 intra-atom interactions NBONDS: found 13379 intra-atom interactions NBONDS: found 13409 intra-atom interactions NBONDS: found 13419 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13473 intra-atom interactions NBONDS: found 13511 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31768.634 E(kin)=7815.439 temperature=3872.878 | | Etotal =23953.195 grad(E)=109.381 E(BOND)=3492.794 E(ANGL)=6674.837 | | E(DIHE)=0.000 E(IMPR)=2597.248 E(VDW )=519.456 E(CDIH)=1583.891 | | E(NOE )=8720.943 E(PLAN)=364.027 | ------------------------------------------------------------------------------- NBONDS: found 13531 intra-atom interactions NBONDS: found 13582 intra-atom interactions NBONDS: found 13613 intra-atom interactions NBONDS: found 13633 intra-atom interactions NBONDS: found 13666 intra-atom interactions NBONDS: found 13685 intra-atom interactions NBONDS: found 13692 intra-atom interactions NBONDS: found 13699 intra-atom interactions NBONDS: found 13726 intra-atom interactions NBONDS: found 13766 intra-atom interactions NBONDS: found 13778 intra-atom interactions NBONDS: found 13838 intra-atom interactions NBONDS: found 13855 intra-atom interactions NBONDS: found 13879 intra-atom interactions NBONDS: found 13897 intra-atom interactions NBONDS: found 13925 intra-atom interactions NBONDS: found 13907 intra-atom interactions NBONDS: found 13895 intra-atom interactions NBONDS: found 13913 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29824.296 E(kin)=6764.302 temperature=3351.996 | | Etotal =23059.995 grad(E)=107.459 E(BOND)=2971.208 E(ANGL)=6499.911 | | E(DIHE)=0.000 E(IMPR)=2247.864 E(VDW )=553.446 E(CDIH)=1647.452 | | E(NOE )=8684.659 E(PLAN)=455.454 | ------------------------------------------------------------------------------- NBONDS: found 13907 intra-atom interactions NBONDS: found 13902 intra-atom interactions NBONDS: found 13871 intra-atom interactions NBONDS: found 13861 intra-atom interactions NBONDS: found 13866 intra-atom interactions NBONDS: found 13861 intra-atom interactions NBONDS: found 13885 intra-atom interactions NBONDS: found 13906 intra-atom interactions NBONDS: found 13922 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 14006 intra-atom interactions NBONDS: found 13995 intra-atom interactions NBONDS: found 13976 intra-atom interactions NBONDS: found 14008 intra-atom interactions NBONDS: found 14053 intra-atom interactions NBONDS: found 14104 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28884.295 E(kin)=6407.527 temperature=3175.198 | | Etotal =22476.768 grad(E)=106.605 E(BOND)=3517.410 E(ANGL)=5801.691 | | E(DIHE)=0.000 E(IMPR)=2329.231 E(VDW )=563.762 E(CDIH)=1542.581 | | E(NOE )=8295.134 E(PLAN)=426.959 | ------------------------------------------------------------------------------- NBONDS: found 14126 intra-atom interactions NBONDS: found 14162 intra-atom interactions NBONDS: found 14215 intra-atom interactions NBONDS: found 14201 intra-atom interactions NBONDS: found 14198 intra-atom interactions NBONDS: found 14245 intra-atom interactions NBONDS: found 14307 intra-atom interactions NBONDS: found 14374 intra-atom interactions NBONDS: found 14410 intra-atom interactions NBONDS: found 14443 intra-atom interactions NBONDS: found 14468 intra-atom interactions NBONDS: found 14474 intra-atom interactions NBONDS: found 14491 intra-atom interactions NBONDS: found 14507 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28490.035 E(kin)=6453.947 temperature=3198.202 | | Etotal =22036.087 grad(E)=109.377 E(BOND)=2917.771 E(ANGL)=5752.073 | | E(DIHE)=0.000 E(IMPR)=2796.758 E(VDW )=578.378 E(CDIH)=1471.988 | | E(NOE )=8094.356 E(PLAN)=424.762 | ------------------------------------------------------------------------------- NBONDS: found 14555 intra-atom interactions NBONDS: found 14586 intra-atom interactions NBONDS: found 14628 intra-atom interactions NBONDS: found 14612 intra-atom interactions NBONDS: found 14612 intra-atom interactions NBONDS: found 14600 intra-atom interactions NBONDS: found 14618 intra-atom interactions NBONDS: found 14692 intra-atom interactions NBONDS: found 14702 intra-atom interactions NBONDS: found 14705 intra-atom interactions NBONDS: found 14647 intra-atom interactions NBONDS: found 14636 intra-atom interactions NBONDS: found 14578 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27765.781 E(kin)=6138.095 temperature=3041.684 | | Etotal =21627.686 grad(E)=103.107 E(BOND)=2903.062 E(ANGL)=5739.869 | | E(DIHE)=0.000 E(IMPR)=2442.020 E(VDW )=589.512 E(CDIH)=1291.654 | | E(NOE )=8347.347 E(PLAN)=314.223 | ------------------------------------------------------------------------------- NBONDS: found 14528 intra-atom interactions NBONDS: found 14492 intra-atom interactions NBONDS: found 14474 intra-atom interactions NBONDS: found 14483 intra-atom interactions NBONDS: found 14524 intra-atom interactions NBONDS: found 14536 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13221 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39792.961 E(kin)=6192.615 temperature=3068.701 | | Etotal =33600.347 grad(E)=219.952 E(BOND)=7427.556 E(ANGL)=11541.854 | | E(DIHE)=0.000 E(IMPR)=4586.378 E(VDW )=120.627 E(CDIH)=1550.615 | | E(NOE )=8131.597 E(PLAN)=241.719 | ------------------------------------------------------------------------------- NBONDS: found 13214 intra-atom interactions NBONDS: found 13225 intra-atom interactions NBONDS: found 13247 intra-atom interactions NBONDS: found 13257 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13210 intra-atom interactions NBONDS: found 13180 intra-atom interactions NBONDS: found 13198 intra-atom interactions NBONDS: found 13229 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13230 intra-atom interactions NBONDS: found 13201 intra-atom interactions NBONDS: found 13177 intra-atom interactions NBONDS: found 13211 intra-atom interactions NBONDS: found 13209 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33195.044 E(kin)=6390.752 temperature=3166.886 | | Etotal =26804.292 grad(E)=146.651 E(BOND)=3629.542 E(ANGL)=7417.036 | | E(DIHE)=0.000 E(IMPR)=2977.777 E(VDW )=123.788 E(CDIH)=1341.536 | | E(NOE )=10892.830 E(PLAN)=421.782 | ------------------------------------------------------------------------------- NBONDS: found 13167 intra-atom interactions NBONDS: found 13215 intra-atom interactions NBONDS: found 13228 intra-atom interactions NBONDS: found 13287 intra-atom interactions NBONDS: found 13303 intra-atom interactions NBONDS: found 13324 intra-atom interactions NBONDS: found 13307 intra-atom interactions NBONDS: found 13336 intra-atom interactions NBONDS: found 13378 intra-atom interactions NBONDS: found 13429 intra-atom interactions NBONDS: found 13447 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31998.825 E(kin)=6395.401 temperature=3169.190 | | Etotal =25603.425 grad(E)=126.862 E(BOND)=3033.382 E(ANGL)=6938.758 | | E(DIHE)=0.000 E(IMPR)=2825.276 E(VDW )=120.487 E(CDIH)=1387.824 | | E(NOE )=10950.065 E(PLAN)=347.633 | ------------------------------------------------------------------------------- NBONDS: found 13456 intra-atom interactions NBONDS: found 13462 intra-atom interactions NBONDS: found 13487 intra-atom interactions NBONDS: found 13550 intra-atom interactions NBONDS: found 13615 intra-atom interactions NBONDS: found 13675 intra-atom interactions NBONDS: found 13817 intra-atom interactions NBONDS: found 13892 intra-atom interactions NBONDS: found 13926 intra-atom interactions NBONDS: found 13984 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31273.774 E(kin)=6043.497 temperature=2994.806 | | Etotal =25230.277 grad(E)=133.695 E(BOND)=2826.506 E(ANGL)=7096.257 | | E(DIHE)=0.000 E(IMPR)=2497.670 E(VDW )=129.706 E(CDIH)=1566.214 | | E(NOE )=10728.951 E(PLAN)=384.972 | ------------------------------------------------------------------------------- NBONDS: found 14016 intra-atom interactions NBONDS: found 14075 intra-atom interactions NBONDS: found 14177 intra-atom interactions NBONDS: found 14299 intra-atom interactions NBONDS: found 14376 intra-atom interactions NBONDS: found 14448 intra-atom interactions NBONDS: found 14468 intra-atom interactions NBONDS: found 14487 intra-atom interactions NBONDS: found 14476 intra-atom interactions NBONDS: found 14538 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30808.608 E(kin)=6163.807 temperature=3054.425 | | Etotal =24644.801 grad(E)=123.487 E(BOND)=3059.289 E(ANGL)=6638.342 | | E(DIHE)=0.000 E(IMPR)=2784.794 E(VDW )=136.997 E(CDIH)=1576.975 | | E(NOE )=10062.285 E(PLAN)=386.118 | ------------------------------------------------------------------------------- NBONDS: found 14575 intra-atom interactions NBONDS: found 14618 intra-atom interactions NBONDS: found 14664 intra-atom interactions NBONDS: found 14749 intra-atom interactions NBONDS: found 14845 intra-atom interactions NBONDS: found 14892 intra-atom interactions NBONDS: found 14956 intra-atom interactions NBONDS: found 14990 intra-atom interactions NBONDS: found 15025 intra-atom interactions NBONDS: found 15074 intra-atom interactions NBONDS: found 15143 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30432.515 E(kin)=5940.483 temperature=2943.759 | | Etotal =24492.031 grad(E)=134.080 E(BOND)=2852.897 E(ANGL)=6754.901 | | E(DIHE)=0.000 E(IMPR)=2570.313 E(VDW )=152.119 E(CDIH)=1394.739 | | E(NOE )=10454.352 E(PLAN)=312.710 | ------------------------------------------------------------------------------- NBONDS: found 15206 intra-atom interactions NBONDS: found 15254 intra-atom interactions NBONDS: found 15293 intra-atom interactions NBONDS: found 15323 intra-atom interactions NBONDS: found 15442 intra-atom interactions NBONDS: found 15524 intra-atom interactions NBONDS: found 15593 intra-atom interactions NBONDS: found 15630 intra-atom interactions NBONDS: found 15663 intra-atom interactions NBONDS: found 15733 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30056.967 E(kin)=6313.683 temperature=3128.695 | | Etotal =23743.283 grad(E)=139.090 E(BOND)=2673.915 E(ANGL)=6348.615 | | E(DIHE)=0.000 E(IMPR)=2379.548 E(VDW )=163.282 E(CDIH)=1312.987 | | E(NOE )=10532.157 E(PLAN)=332.780 | ------------------------------------------------------------------------------- NBONDS: found 15728 intra-atom interactions NBONDS: found 15787 intra-atom interactions NBONDS: found 15857 intra-atom interactions NBONDS: found 15947 intra-atom interactions NBONDS: found 16012 intra-atom interactions NBONDS: found 16041 intra-atom interactions NBONDS: found 16064 intra-atom interactions NBONDS: found 16181 intra-atom interactions NBONDS: found 16199 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30580.312 E(kin)=6213.769 temperature=3079.183 | | Etotal =24366.543 grad(E)=152.429 E(BOND)=2906.145 E(ANGL)=6412.330 | | E(DIHE)=0.000 E(IMPR)=2548.509 E(VDW )=168.698 E(CDIH)=1399.591 | | E(NOE )=10588.409 E(PLAN)=342.861 | ------------------------------------------------------------------------------- NBONDS: found 16235 intra-atom interactions NBONDS: found 16283 intra-atom interactions NBONDS: found 16303 intra-atom interactions NBONDS: found 16330 intra-atom interactions NBONDS: found 16313 intra-atom interactions NBONDS: found 16261 intra-atom interactions NBONDS: found 16280 intra-atom interactions NBONDS: found 16336 intra-atom interactions NBONDS: found 16361 intra-atom interactions NBONDS: found 16383 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29843.283 E(kin)=6438.819 temperature=3190.705 | | Etotal =23404.464 grad(E)=144.555 E(BOND)=2896.191 E(ANGL)=6748.358 | | E(DIHE)=0.000 E(IMPR)=2128.153 E(VDW )=168.652 E(CDIH)=1380.837 | | E(NOE )=9778.649 E(PLAN)=303.623 | ------------------------------------------------------------------------------- NBONDS: found 16401 intra-atom interactions NBONDS: found 16412 intra-atom interactions NBONDS: found 16365 intra-atom interactions NBONDS: found 16348 intra-atom interactions NBONDS: found 16293 intra-atom interactions NBONDS: found 16241 intra-atom interactions NBONDS: found 16201 intra-atom interactions NBONDS: found 16229 intra-atom interactions NBONDS: found 16202 intra-atom interactions NBONDS: found 16214 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=28916.682 E(kin)=6470.644 temperature=3206.476 | | Etotal =22446.037 grad(E)=131.404 E(BOND)=2866.048 E(ANGL)=6699.444 | | E(DIHE)=0.000 E(IMPR)=1625.184 E(VDW )=162.388 E(CDIH)=1268.569 | | E(NOE )=9572.779 E(PLAN)=251.626 | ------------------------------------------------------------------------------- NBONDS: found 16215 intra-atom interactions NBONDS: found 16172 intra-atom interactions NBONDS: found 16092 intra-atom interactions NBONDS: found 16049 intra-atom interactions NBONDS: found 15970 intra-atom interactions NBONDS: found 15957 intra-atom interactions NBONDS: found 15940 intra-atom interactions NBONDS: found 15930 intra-atom interactions NBONDS: found 15944 intra-atom interactions NBONDS: found 15973 intra-atom interactions NBONDS: found 16032 intra-atom interactions NBONDS: found 16109 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=29339.062 E(kin)=6774.960 temperature=3357.277 | | Etotal =22564.101 grad(E)=141.580 E(BOND)=3085.833 E(ANGL)=6466.010 | | E(DIHE)=0.000 E(IMPR)=1645.108 E(VDW )=157.566 E(CDIH)=1353.687 | | E(NOE )=9659.431 E(PLAN)=196.468 | ------------------------------------------------------------------------------- NBONDS: found 16157 intra-atom interactions NBONDS: found 16174 intra-atom interactions NBONDS: found 16199 intra-atom interactions NBONDS: found 16202 intra-atom interactions NBONDS: found 16243 intra-atom interactions NBONDS: found 16294 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16349 intra-atom interactions NBONDS: found 16407 intra-atom interactions NBONDS: found 16464 intra-atom interactions NBONDS: found 16469 intra-atom interactions NBONDS: found 16450 intra-atom interactions NBONDS: found 16448 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=28253.784 E(kin)=6307.974 temperature=3125.866 | | Etotal =21945.811 grad(E)=140.026 E(BOND)=2625.425 E(ANGL)=6447.728 | | E(DIHE)=0.000 E(IMPR)=1700.229 E(VDW )=165.127 E(CDIH)=1134.960 | | E(NOE )=9688.139 E(PLAN)=184.202 | ------------------------------------------------------------------------------- NBONDS: found 16388 intra-atom interactions NBONDS: found 16301 intra-atom interactions NBONDS: found 16274 intra-atom interactions NBONDS: found 16289 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16317 intra-atom interactions NBONDS: found 16318 intra-atom interactions NBONDS: found 16322 intra-atom interactions NBONDS: found 16363 intra-atom interactions NBONDS: found 16348 intra-atom interactions NBONDS: found 16364 intra-atom interactions NBONDS: found 16368 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=28143.786 E(kin)=6295.401 temperature=3119.635 | | Etotal =21848.385 grad(E)=138.700 E(BOND)=3217.238 E(ANGL)=6164.894 | | E(DIHE)=0.000 E(IMPR)=1626.307 E(VDW )=168.458 E(CDIH)=1052.039 | | E(NOE )=9350.916 E(PLAN)=268.533 | ------------------------------------------------------------------------------- NBONDS: found 16349 intra-atom interactions NBONDS: found 16347 intra-atom interactions NBONDS: found 16338 intra-atom interactions NBONDS: found 16294 intra-atom interactions NBONDS: found 16286 intra-atom interactions NBONDS: found 16253 intra-atom interactions NBONDS: found 16270 intra-atom interactions NBONDS: found 16300 intra-atom interactions NBONDS: found 16313 intra-atom interactions NBONDS: found 16297 intra-atom interactions NBONDS: found 16319 intra-atom interactions NBONDS: found 16331 intra-atom interactions NBONDS: found 16400 intra-atom interactions NBONDS: found 16437 intra-atom interactions NBONDS: found 16427 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=28711.206 E(kin)=6848.293 temperature=3393.617 | | Etotal =21862.913 grad(E)=136.505 E(BOND)=3301.566 E(ANGL)=6077.103 | | E(DIHE)=0.000 E(IMPR)=1486.913 E(VDW )=170.667 E(CDIH)=978.907 | | E(NOE )=9667.206 E(PLAN)=180.551 | ------------------------------------------------------------------------------- NBONDS: found 16467 intra-atom interactions NBONDS: found 16504 intra-atom interactions NBONDS: found 16525 intra-atom interactions NBONDS: found 16526 intra-atom interactions NBONDS: found 16514 intra-atom interactions NBONDS: found 16553 intra-atom interactions NBONDS: found 16572 intra-atom interactions NBONDS: found 16561 intra-atom interactions NBONDS: found 16556 intra-atom interactions NBONDS: found 16517 intra-atom interactions NBONDS: found 16489 intra-atom interactions NBONDS: found 16505 intra-atom interactions NBONDS: found 16583 intra-atom interactions NBONDS: found 16642 intra-atom interactions NBONDS: found 16670 intra-atom interactions NBONDS: found 16678 intra-atom interactions NBONDS: found 16705 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=29255.295 E(kin)=6855.948 temperature=3397.410 | | Etotal =22399.348 grad(E)=165.545 E(BOND)=2670.722 E(ANGL)=7054.242 | | E(DIHE)=0.000 E(IMPR)=1795.406 E(VDW )=164.547 E(CDIH)=855.457 | | E(NOE )=9713.508 E(PLAN)=145.467 | ------------------------------------------------------------------------------- NBONDS: found 16725 intra-atom interactions NBONDS: found 16754 intra-atom interactions NBONDS: found 16789 intra-atom interactions NBONDS: found 16774 intra-atom interactions NBONDS: found 16777 intra-atom interactions NBONDS: found 16835 intra-atom interactions NBONDS: found 16900 intra-atom interactions NBONDS: found 16919 intra-atom interactions NBONDS: found 16929 intra-atom interactions NBONDS: found 16940 intra-atom interactions NBONDS: found 16984 intra-atom interactions NBONDS: found 17034 intra-atom interactions NBONDS: found 17080 intra-atom interactions NBONDS: found 17129 intra-atom interactions NBONDS: found 17181 intra-atom interactions NBONDS: found 17197 intra-atom interactions NBONDS: found 17220 intra-atom interactions NBONDS: found 17253 intra-atom interactions NBONDS: found 17272 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=29595.858 E(kin)=7911.579 temperature=3920.519 | | Etotal =21684.279 grad(E)=157.305 E(BOND)=2984.237 E(ANGL)=6393.897 | | E(DIHE)=0.000 E(IMPR)=1509.453 E(VDW )=175.294 E(CDIH)=920.822 | | E(NOE )=9526.990 E(PLAN)=173.587 | ------------------------------------------------------------------------------- NBONDS: found 17285 intra-atom interactions NBONDS: found 17314 intra-atom interactions NBONDS: found 17332 intra-atom interactions NBONDS: found 17359 intra-atom interactions NBONDS: found 17426 intra-atom interactions NBONDS: found 17486 intra-atom interactions NBONDS: found 17518 intra-atom interactions NBONDS: found 17555 intra-atom interactions NBONDS: found 17537 intra-atom interactions NBONDS: found 17562 intra-atom interactions NBONDS: found 17644 intra-atom interactions NBONDS: found 17660 intra-atom interactions NBONDS: found 17696 intra-atom interactions NBONDS: found 17731 intra-atom interactions NBONDS: found 17732 intra-atom interactions NBONDS: found 17801 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=28398.379 E(kin)=6171.096 temperature=3058.037 | | Etotal =22227.283 grad(E)=166.008 E(BOND)=2602.381 E(ANGL)=6510.557 | | E(DIHE)=0.000 E(IMPR)=2238.114 E(VDW )=185.469 E(CDIH)=883.449 | | E(NOE )=9599.872 E(PLAN)=207.441 | ------------------------------------------------------------------------------- NBONDS: found 17843 intra-atom interactions NBONDS: found 17897 intra-atom interactions NBONDS: found 17930 intra-atom interactions NBONDS: found 17983 intra-atom interactions NBONDS: found 18033 intra-atom interactions NBONDS: found 18079 intra-atom interactions NBONDS: found 18087 intra-atom interactions NBONDS: found 18088 intra-atom interactions NBONDS: found 18115 intra-atom interactions NBONDS: found 18081 intra-atom interactions NBONDS: found 18117 intra-atom interactions NBONDS: found 18157 intra-atom interactions NBONDS: found 18116 intra-atom interactions NBONDS: found 18115 intra-atom interactions NBONDS: found 18108 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=28002.142 E(kin)=6245.734 temperature=3095.024 | | Etotal =21756.408 grad(E)=148.797 E(BOND)=3047.359 E(ANGL)=5903.904 | | E(DIHE)=0.000 E(IMPR)=1758.730 E(VDW )=189.915 E(CDIH)=909.068 | | E(NOE )=9761.721 E(PLAN)=185.711 | ------------------------------------------------------------------------------- NBONDS: found 18045 intra-atom interactions NBONDS: found 18041 intra-atom interactions NBONDS: found 18006 intra-atom interactions NBONDS: found 18012 intra-atom interactions NBONDS: found 18088 intra-atom interactions NBONDS: found 18082 intra-atom interactions NBONDS: found 18075 intra-atom interactions NBONDS: found 18074 intra-atom interactions NBONDS: found 18073 intra-atom interactions NBONDS: found 18039 intra-atom interactions NBONDS: found 18038 intra-atom interactions NBONDS: found 17992 intra-atom interactions NBONDS: found 17961 intra-atom interactions NBONDS: found 17940 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=26915.501 E(kin)=6287.896 temperature=3115.917 | | Etotal =20627.605 grad(E)=146.884 E(BOND)=3229.810 E(ANGL)=5867.674 | | E(DIHE)=0.000 E(IMPR)=1386.798 E(VDW )=187.925 E(CDIH)=946.150 | | E(NOE )=8750.706 E(PLAN)=258.543 | ------------------------------------------------------------------------------- NBONDS: found 17984 intra-atom interactions NBONDS: found 17980 intra-atom interactions NBONDS: found 18017 intra-atom interactions NBONDS: found 18116 intra-atom interactions NBONDS: found 18135 intra-atom interactions NBONDS: found 18199 intra-atom interactions NBONDS: found 18215 intra-atom interactions NBONDS: found 18221 intra-atom interactions NBONDS: found 18243 intra-atom interactions NBONDS: found 18243 intra-atom interactions NBONDS: found 18289 intra-atom interactions NBONDS: found 18276 intra-atom interactions NBONDS: found 18294 intra-atom interactions NBONDS: found 18248 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=25604.518 E(kin)=6084.557 temperature=3015.154 | | Etotal =19519.961 grad(E)=145.738 E(BOND)=2363.189 E(ANGL)=5764.053 | | E(DIHE)=0.000 E(IMPR)=1475.705 E(VDW )=190.735 E(CDIH)=847.560 | | E(NOE )=8582.841 E(PLAN)=295.878 | ------------------------------------------------------------------------------- NBONDS: found 18191 intra-atom interactions NBONDS: found 18156 intra-atom interactions NBONDS: found 18161 intra-atom interactions NBONDS: found 18239 intra-atom interactions NBONDS: found 18256 intra-atom interactions NBONDS: found 18268 intra-atom interactions NBONDS: found 18325 intra-atom interactions NBONDS: found 18350 intra-atom interactions NBONDS: found 18414 intra-atom interactions NBONDS: found 18483 intra-atom interactions NBONDS: found 18479 intra-atom interactions NBONDS: found 18509 intra-atom interactions NBONDS: found 18485 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=25605.674 E(kin)=6270.788 temperature=3107.439 | | Etotal =19334.886 grad(E)=131.349 E(BOND)=2503.401 E(ANGL)=5577.204 | | E(DIHE)=0.000 E(IMPR)=1284.390 E(VDW )=190.239 E(CDIH)=1049.279 | | E(NOE )=8565.547 E(PLAN)=164.825 | ------------------------------------------------------------------------------- NBONDS: found 18457 intra-atom interactions NBONDS: found 18483 intra-atom interactions NBONDS: found 18464 intra-atom interactions NBONDS: found 18453 intra-atom interactions NBONDS: found 18452 intra-atom interactions NBONDS: found 18401 intra-atom interactions NBONDS: found 18357 intra-atom interactions NBONDS: found 18344 intra-atom interactions NBONDS: found 18338 intra-atom interactions NBONDS: found 18365 intra-atom interactions NBONDS: found 18354 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=25932.260 E(kin)=6449.847 temperature=3196.170 | | Etotal =19482.413 grad(E)=137.830 E(BOND)=2602.905 E(ANGL)=5572.621 | | E(DIHE)=0.000 E(IMPR)=1450.412 E(VDW )=188.667 E(CDIH)=961.168 | | E(NOE )=8510.900 E(PLAN)=195.739 | ------------------------------------------------------------------------------- NBONDS: found 18396 intra-atom interactions NBONDS: found 18477 intra-atom interactions NBONDS: found 18498 intra-atom interactions NBONDS: found 18558 intra-atom interactions NBONDS: found 18652 intra-atom interactions NBONDS: found 18656 intra-atom interactions NBONDS: found 18688 intra-atom interactions NBONDS: found 18684 intra-atom interactions NBONDS: found 18616 intra-atom interactions NBONDS: found 18650 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=25356.568 E(kin)=6254.215 temperature=3099.226 | | Etotal =19102.353 grad(E)=137.700 E(BOND)=2602.107 E(ANGL)=5421.667 | | E(DIHE)=0.000 E(IMPR)=1318.343 E(VDW )=189.633 E(CDIH)=960.761 | | E(NOE )=8434.365 E(PLAN)=175.477 | ------------------------------------------------------------------------------- NBONDS: found 18619 intra-atom interactions NBONDS: found 18633 intra-atom interactions NBONDS: found 18688 intra-atom interactions NBONDS: found 18642 intra-atom interactions NBONDS: found 18766 intra-atom interactions NBONDS: found 18806 intra-atom interactions NBONDS: found 18839 intra-atom interactions NBONDS: found 18849 intra-atom interactions NBONDS: found 18889 intra-atom interactions NBONDS: found 18894 intra-atom interactions NBONDS: found 18957 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=25731.264 E(kin)=6646.521 temperature=3293.630 | | Etotal =19084.742 grad(E)=132.548 E(BOND)=2516.678 E(ANGL)=5627.678 | | E(DIHE)=0.000 E(IMPR)=1084.889 E(VDW )=194.124 E(CDIH)=921.014 | | E(NOE )=8574.389 E(PLAN)=165.970 | ------------------------------------------------------------------------------- NBONDS: found 19015 intra-atom interactions NBONDS: found 19041 intra-atom interactions NBONDS: found 18981 intra-atom interactions NBONDS: found 19012 intra-atom interactions NBONDS: found 19066 intra-atom interactions NBONDS: found 19058 intra-atom interactions NBONDS: found 19071 intra-atom interactions NBONDS: found 19064 intra-atom interactions NBONDS: found 19079 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=25442.718 E(kin)=5986.377 temperature=2966.501 | | Etotal =19456.341 grad(E)=135.711 E(BOND)=2782.920 E(ANGL)=5229.478 | | E(DIHE)=0.000 E(IMPR)=1467.060 E(VDW )=197.868 E(CDIH)=922.265 | | E(NOE )=8603.433 E(PLAN)=253.317 | ------------------------------------------------------------------------------- NBONDS: found 19131 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19136 intra-atom interactions NBONDS: found 19193 intra-atom interactions NBONDS: found 19297 intra-atom interactions NBONDS: found 19454 intra-atom interactions NBONDS: found 19632 intra-atom interactions NBONDS: found 19674 intra-atom interactions NBONDS: found 19821 intra-atom interactions NBONDS: found 19894 intra-atom interactions NBONDS: found 19898 intra-atom interactions NBONDS: found 19883 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=25729.589 E(kin)=6688.021 temperature=3314.195 | | Etotal =19041.568 grad(E)=141.567 E(BOND)=2562.598 E(ANGL)=5762.568 | | E(DIHE)=0.000 E(IMPR)=1106.653 E(VDW )=217.700 E(CDIH)=817.293 | | E(NOE )=8273.442 E(PLAN)=301.314 | ------------------------------------------------------------------------------- NBONDS: found 19948 intra-atom interactions NBONDS: found 19950 intra-atom interactions NBONDS: found 19922 intra-atom interactions NBONDS: found 19870 intra-atom interactions NBONDS: found 19873 intra-atom interactions NBONDS: found 19855 intra-atom interactions NBONDS: found 19838 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19817 intra-atom interactions NBONDS: found 19830 intra-atom interactions NBONDS: found 19796 intra-atom interactions NBONDS: found 19831 intra-atom interactions NBONDS: found 19897 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=24924.460 E(kin)=6193.491 temperature=3069.135 | | Etotal =18730.968 grad(E)=135.161 E(BOND)=2853.214 E(ANGL)=5358.165 | | E(DIHE)=0.000 E(IMPR)=1298.247 E(VDW )=218.156 E(CDIH)=786.657 | | E(NOE )=7901.050 E(PLAN)=315.479 | ------------------------------------------------------------------------------- NBONDS: found 19802 intra-atom interactions NBONDS: found 19741 intra-atom interactions NBONDS: found 19724 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19828 intra-atom interactions NBONDS: found 19818 intra-atom interactions NBONDS: found 19748 intra-atom interactions NBONDS: found 19705 intra-atom interactions NBONDS: found 19627 intra-atom interactions NBONDS: found 19623 intra-atom interactions NBONDS: found 19592 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=24573.793 E(kin)=5874.862 temperature=2911.241 | | Etotal =18698.931 grad(E)=131.180 E(BOND)=2502.837 E(ANGL)=5447.561 | | E(DIHE)=0.000 E(IMPR)=1244.392 E(VDW )=213.579 E(CDIH)=927.752 | | E(NOE )=8066.472 E(PLAN)=296.337 | ------------------------------------------------------------------------------- NBONDS: found 19566 intra-atom interactions NBONDS: found 19584 intra-atom interactions NBONDS: found 19670 intra-atom interactions NBONDS: found 19769 intra-atom interactions NBONDS: found 19759 intra-atom interactions NBONDS: found 19802 intra-atom interactions NBONDS: found 19806 intra-atom interactions NBONDS: found 19912 intra-atom interactions NBONDS: found 19974 intra-atom interactions NBONDS: found 19962 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=24890.455 E(kin)=5940.467 temperature=2943.751 | | Etotal =18949.988 grad(E)=133.273 E(BOND)=2548.190 E(ANGL)=5482.698 | | E(DIHE)=0.000 E(IMPR)=1308.628 E(VDW )=220.792 E(CDIH)=841.210 | | E(NOE )=8222.704 E(PLAN)=325.766 | ------------------------------------------------------------------------------- NBONDS: found 19936 intra-atom interactions NBONDS: found 20014 intra-atom interactions NBONDS: found 20097 intra-atom interactions NBONDS: found 20169 intra-atom interactions NBONDS: found 20277 intra-atom interactions NBONDS: found 20368 intra-atom interactions NBONDS: found 20398 intra-atom interactions NBONDS: found 20405 intra-atom interactions NBONDS: found 20452 intra-atom interactions NBONDS: found 20422 intra-atom interactions NBONDS: found 20422 intra-atom interactions NBONDS: found 20472 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=25534.210 E(kin)=6531.503 temperature=3236.634 | | Etotal =19002.708 grad(E)=142.060 E(BOND)=3000.714 E(ANGL)=5288.568 | | E(DIHE)=0.000 E(IMPR)=1261.555 E(VDW )=234.620 E(CDIH)=816.848 | | E(NOE )=8121.589 E(PLAN)=278.813 | ------------------------------------------------------------------------------- NBONDS: found 20529 intra-atom interactions NBONDS: found 20581 intra-atom interactions NBONDS: found 20600 intra-atom interactions NBONDS: found 20649 intra-atom interactions NBONDS: found 20719 intra-atom interactions NBONDS: found 20787 intra-atom interactions NBONDS: found 20875 intra-atom interactions NBONDS: found 20900 intra-atom interactions NBONDS: found 20988 intra-atom interactions NBONDS: found 21045 intra-atom interactions NBONDS: found 21096 intra-atom interactions NBONDS: found 21102 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=25222.730 E(kin)=6663.794 temperature=3302.190 | | Etotal =18558.935 grad(E)=130.995 E(BOND)=2436.479 E(ANGL)=5342.990 | | E(DIHE)=0.000 E(IMPR)=1072.346 E(VDW )=246.552 E(CDIH)=854.531 | | E(NOE )=8271.477 E(PLAN)=334.558 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 21140 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38500.454 E(kin)=6663.794 temperature=3302.190 | | Etotal =31836.660 grad(E)=320.340 E(BOND)=6091.198 E(ANGL)=13357.476 | | E(DIHE)=0.000 E(IMPR)=2680.866 E(VDW )=246.552 E(CDIH)=854.531 | | E(NOE )=8271.477 E(PLAN)=334.558 | ------------------------------------------------------------------------------- NBONDS: found 21190 intra-atom interactions NBONDS: found 21252 intra-atom interactions NBONDS: found 21249 intra-atom interactions NBONDS: found 21257 intra-atom interactions NBONDS: found 21249 intra-atom interactions NBONDS: found 21291 intra-atom interactions NBONDS: found 21314 intra-atom interactions NBONDS: found 21273 intra-atom interactions NBONDS: found 21149 intra-atom interactions NBONDS: found 21168 intra-atom interactions NBONDS: found 21126 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31200.379 E(kin)=6776.804 temperature=3358.191 | | Etotal =24423.575 grad(E)=238.461 E(BOND)=2918.200 E(ANGL)=6879.998 | | E(DIHE)=0.000 E(IMPR)=2053.978 E(VDW )=242.100 E(CDIH)=851.921 | | E(NOE )=11149.668 E(PLAN)=327.711 | ------------------------------------------------------------------------------- NBONDS: found 21115 intra-atom interactions NBONDS: found 21063 intra-atom interactions NBONDS: found 21061 intra-atom interactions NBONDS: found 21087 intra-atom interactions NBONDS: found 21056 intra-atom interactions NBONDS: found 21089 intra-atom interactions NBONDS: found 20992 intra-atom interactions NBONDS: found 20946 intra-atom interactions NBONDS: found 20913 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29634.842 E(kin)=6814.211 temperature=3376.728 | | Etotal =22820.631 grad(E)=200.007 E(BOND)=2523.407 E(ANGL)=6426.046 | | E(DIHE)=0.000 E(IMPR)=1359.439 E(VDW )=233.806 E(CDIH)=725.741 | | E(NOE )=11298.877 E(PLAN)=253.315 | ------------------------------------------------------------------------------- NBONDS: found 20825 intra-atom interactions NBONDS: found 20800 intra-atom interactions NBONDS: found 20779 intra-atom interactions NBONDS: found 20836 intra-atom interactions NBONDS: found 20915 intra-atom interactions NBONDS: found 20928 intra-atom interactions NBONDS: found 20934 intra-atom interactions NBONDS: found 20918 intra-atom interactions NBONDS: found 21032 intra-atom interactions NBONDS: found 21061 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29327.472 E(kin)=6117.634 temperature=3031.544 | | Etotal =23209.838 grad(E)=207.012 E(BOND)=2598.721 E(ANGL)=6239.906 | | E(DIHE)=0.000 E(IMPR)=1475.611 E(VDW )=227.804 E(CDIH)=722.353 | | E(NOE )=11692.679 E(PLAN)=252.765 | ------------------------------------------------------------------------------- NBONDS: found 21081 intra-atom interactions NBONDS: found 21086 intra-atom interactions NBONDS: found 21119 intra-atom interactions NBONDS: found 21149 intra-atom interactions NBONDS: found 21279 intra-atom interactions NBONDS: found 21329 intra-atom interactions NBONDS: found 21400 intra-atom interactions NBONDS: found 21492 intra-atom interactions NBONDS: found 21483 intra-atom interactions NBONDS: found 21495 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29455.798 E(kin)=6050.293 temperature=2998.174 | | Etotal =23405.505 grad(E)=214.817 E(BOND)=2754.007 E(ANGL)=6526.967 | | E(DIHE)=0.000 E(IMPR)=1273.782 E(VDW )=235.563 E(CDIH)=804.581 | | E(NOE )=11498.336 E(PLAN)=312.269 | ------------------------------------------------------------------------------- NBONDS: found 21510 intra-atom interactions NBONDS: found 21518 intra-atom interactions NBONDS: found 21553 intra-atom interactions NBONDS: found 21614 intra-atom interactions NBONDS: found 21600 intra-atom interactions NBONDS: found 21537 intra-atom interactions NBONDS: found 21558 intra-atom interactions NBONDS: found 21563 intra-atom interactions NBONDS: found 21555 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29112.677 E(kin)=6059.591 temperature=3002.782 | | Etotal =23053.087 grad(E)=213.066 E(BOND)=2388.249 E(ANGL)=6663.522 | | E(DIHE)=0.000 E(IMPR)=1714.638 E(VDW )=237.672 E(CDIH)=777.876 | | E(NOE )=10836.363 E(PLAN)=434.767 | ------------------------------------------------------------------------------- NBONDS: found 21523 intra-atom interactions NBONDS: found 21491 intra-atom interactions NBONDS: found 21462 intra-atom interactions NBONDS: found 21452 intra-atom interactions NBONDS: found 21457 intra-atom interactions NBONDS: found 21463 intra-atom interactions NBONDS: found 21476 intra-atom interactions NBONDS: found 21519 intra-atom interactions NBONDS: found 21513 intra-atom interactions NBONDS: found 21497 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29106.740 E(kin)=6028.665 temperature=2987.457 | | Etotal =23078.075 grad(E)=206.500 E(BOND)=2544.325 E(ANGL)=6728.500 | | E(DIHE)=0.000 E(IMPR)=1239.815 E(VDW )=243.644 E(CDIH)=743.383 | | E(NOE )=11137.804 E(PLAN)=440.604 | ------------------------------------------------------------------------------- NBONDS: found 21522 intra-atom interactions NBONDS: found 21502 intra-atom interactions NBONDS: found 21530 intra-atom interactions NBONDS: found 21559 intra-atom interactions NBONDS: found 21594 intra-atom interactions NBONDS: found 21643 intra-atom interactions NBONDS: found 21661 intra-atom interactions NBONDS: found 21654 intra-atom interactions NBONDS: found 21638 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29484.271 E(kin)=5917.877 temperature=2932.556 | | Etotal =23566.394 grad(E)=204.684 E(BOND)=2577.549 E(ANGL)=6925.309 | | E(DIHE)=0.000 E(IMPR)=1590.092 E(VDW )=241.972 E(CDIH)=823.943 | | E(NOE )=11048.125 E(PLAN)=359.404 | ------------------------------------------------------------------------------- NBONDS: found 21654 intra-atom interactions NBONDS: found 21654 intra-atom interactions NBONDS: found 21636 intra-atom interactions NBONDS: found 21519 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 19:48:45 created by user: X-PLOR>ATOM 1 P GUA 1 14.748 -1.511 5.921 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 13.287 -5.798 6.679 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 12.765 -1.549 10.042 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.964 -4.439 7.165 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 15.062 -6.022 5.232 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.245 -4.143 7.223 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 12.134 -2.202 7.360 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.879 -2.530 6.731 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.155 -3.602 7.027 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.447 0.166 7.325 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 12.017 -4.183 5.310 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.606 -1.624 6.252 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.661 -1.831 5.857 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 9.870 -2.979 5.842 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.203 -2.866 4.784 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 13.008 -2.289 3.381 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.407 -1.758 2.705 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 12.271 -2.179 1.967 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.376 -3.548 2.779 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 9.933 -3.194 3.478 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 11.053 -0.092 2.892 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 10.894 -3.771 1.994 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.388 -2.533 1.318 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 10.793 -5.064 2.805 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.365 -4.299 1.180 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.885 -4.140 3.151 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 11.462 -5.303 4.098 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.222 -3.628 4.565 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.341 -2.435 6.565 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 9.729 -2.043 7.411 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 8.081 -3.173 5.707 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.930 -4.268 4.722 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.921 -1.340 5.307 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 9.769 -3.354 6.882 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.302 -3.805 4.736 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.874 -2.136 6.526 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.365 -2.568 8.004 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.180 -3.704 7.074 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 9.784 -3.499 7.867 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.881 0.122 7.374 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.750 1.216 6.640 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 9.717 -1.664 6.003 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 7.524 -0.501 7.146 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.748 0.141 5.610 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.150 0.523 6.321 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 10.175 -0.843 4.918 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 8.948 -0.585 4.760 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.539 -0.628 4.501 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 8.738 -0.886 4.397 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.243 -0.427 4.884 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.443 -2.198 3.336 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 8.796 -0.741 2.534 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.397 -2.070 1.329 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.492 0.878 1.491 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.920 -1.082 1.502 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.865 -1.748 1.278 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.765 -1.904 0.806 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 8.921 -2.343 2.778 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.057 -3.224 2.468 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.946 -1.855 3.475 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.907 -1.774 3.147 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.205 -2.115 4.644 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 8.544 -1.752 4.818 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 9.544 0.567 4.674 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.538 0.497 4.704 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 9.115 1.183 4.786 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 9.119 0.686 5.933 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.882 -0.260 5.429 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 8.082 -0.475 5.352 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 9.757 1.502 5.241 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.586 2.575 6.977 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.852 2.641 6.947 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 7.892 2.194 7.863 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 8.786 3.139 4.908 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.765 3.161 5.218 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.540 2.125 5.172 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.984 3.227 5.581 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 9.051 3.412 4.048 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.282 3.009 4.007 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 8.519 2.549 2.701 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.429 1.718 3.895 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.811 2.162 3.677 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 7.266 0.738 3.500 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 8.106 1.374 3.633 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.142 -0.488 3.957 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 8.684 0.734 1.960 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.734 1.475 1.700 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.210 -1.330 2.294 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 7.110 -1.817 2.424 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.085 -0.934 2.547 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.089 -1.238 2.092 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.188 -1.517 0.793 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 6.086 -0.993 3.875 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.496 -1.473 3.926 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.985 2.974 3.632 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 6.045 3.036 3.657 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.804 4.234 2.798 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.842 2.517 3.470 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.718 2.751 5.018 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.456 3.350 3.606 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.457 3.618 4.172 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.416 5.903 3.793 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 5.897 5.906 5.021 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.463 5.065 6.189 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.305 4.207 4.898 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.667 6.231 2.513 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 4.806 2.698 4.730 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 4.613 3.437 5.240 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.534 5.329 2.844 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.468 4.533 3.324 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.864 4.473 2.171 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 4.822 4.939 2.028 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.572 4.291 1.661 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.647 2.940 3.136 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.740 2.651 1.178 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.400 2.009 1.099 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.247 2.764 -0.626 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.142 2.145 -0.337 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.598 -0.466 0.244 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.966 -1.411 0.601 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 5.111 -1.509 0.206 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.551 -1.480 0.726 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 3.959 -0.981 0.459 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.892 -0.820 2.466 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.205 0.684 3.069 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 4.900 2.345 3.711 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.231 1.857 2.547 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 5.264 5.025 1.152 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.395 4.905 1.288 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 4.384 5.116 2.321 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.325 5.908 0.796 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.073 5.384 2.389 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.544 3.429 2.486 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.103 5.382 1.625 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.977 7.044 1.190 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.714 7.311 2.153 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.416 7.638 2.862 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.242 6.193 2.000 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.987 5.891 2.035 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.856 5.254 1.596 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.294 5.355 1.076 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 3.275 6.569 -0.758 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.311 5.005 1.323 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.704 5.549 1.214 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 1.530 4.790 0.933 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.101 4.071 -0.404 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 1.967 3.598 2.113 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.780 4.131 0.400 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.386 2.190 0.597 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.861 1.449 -0.802 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.821 3.011 -3.227 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.452 2.640 -2.296 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.697 1.409 -1.855 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.191 1.090 -0.960 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.041 -0.162 -0.634 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.817 1.280 0.549 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.459 -1.741 0.105 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.484 1.651 1.404 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.649 3.227 1.541 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.315 2.276 2.371 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.512 3.430 1.143 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.016 4.350 1.858 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.581 4.526 0.059 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.701 5.493 0.617 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.116 6.230 0.338 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.262 6.096 0.062 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 2.108 4.574 1.842 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.496 6.002 -1.382 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.333 7.824 -0.714 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.762 8.010 -0.329 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.275 8.051 1.893 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.847 6.457 -0.721 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 -0.042 6.400 -1.961 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.757 5.844 -0.497 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.872 5.050 1.320 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -1.033 5.524 -1.828 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.381 5.203 -1.518 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 0.003 4.631 -2.483 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.784 4.376 -1.297 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.284 3.950 -1.403 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.611 3.870 -0.064 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.536 3.219 -2.653 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -1.088 1.753 -0.087 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.609 1.038 -2.631 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.070 1.440 -3.576 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -1.203 1.195 -2.052 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.178 0.129 -2.879 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.001 1.420 0.000 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 -0.263 -0.222 -0.922 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 0.023 -0.388 0.180 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.045 0.047 0.222 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.521 3.014 -1.981 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 0.261 2.802 -1.036 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.562 4.049 0.348 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.918 4.541 -1.454 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.535 4.416 -2.229 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.203 2.971 -1.331 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.118 5.083 -2.552 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.595 4.714 -3.285 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.910 5.867 -0.219 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.809 4.551 -0.592 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.756 5.413 -2.662 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -2.224 6.707 -2.660 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.228 7.240 -1.827 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.443 7.366 -2.573 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.457 5.877 -2.615 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -2.034 5.789 -3.869 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -2.602 4.597 -2.744 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.362 5.935 -0.419 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.622 4.236 -2.643 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -2.814 5.308 -2.930 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.255 2.809 -4.119 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -2.710 2.939 -3.066 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.962 2.765 -2.111 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -3.147 2.318 -3.821 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -2.903 1.838 -3.980 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -2.701 0.030 -3.889 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -2.360 -0.332 -4.818 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -2.834 -0.143 -5.124 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.781 -0.344 -3.023 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.520 -1.470 -1.582 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.730 0.042 -3.291 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.960 -1.470 -2.090 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -2.911 0.187 -3.057 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -3.057 0.203 0.300 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.104 1.013 0.389 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -3.110 2.328 -0.547 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.529 3.183 -0.651 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.406 4.164 -1.524 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.986 4.012 -3.257 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -4.090 3.280 -3.058 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.624 3.733 -3.587 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.030 3.987 -4.097 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.345 4.355 -3.583 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.649 4.070 -3.032 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -5.075 3.677 -3.091 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.533 5.471 -3.739 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.491 6.432 -3.101 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -3.675 6.525 -4.176 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -6.380 4.678 -3.259 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -6.707 5.056 -4.597 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.704 6.276 -3.303 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -6.608 5.005 -4.407 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.416 5.397 -3.512 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -6.739 5.613 -1.722 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -6.544 6.088 -1.556 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -6.931 6.150 -2.114 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -6.932 4.110 -0.979 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -6.024 4.986 -0.958 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -4.927 5.625 -0.441 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.298 4.594 -0.519 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -6.726 5.570 -3.327 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.465 5.774 -2.961 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.582 5.817 -3.175 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -5.289 6.549 -3.855 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.353 6.817 -3.895 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -4.732 5.671 -5.597 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -4.538 8.324 -2.705 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -5.578 4.338 -2.734 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.262 4.495 -1.358 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.466 5.281 -1.972 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.415 3.696 -1.034 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -6.950 5.811 -0.471 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -8.285 4.486 -3.333 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.967 6.411 -1.543 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.827 5.642 -0.856 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -8.014 6.456 -2.413 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.933 6.925 -0.949 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -8.896 7.217 -3.364 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.359 7.468 0.827 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -8.384 6.249 0.007 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -9.631 6.283 1.698 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -9.716 6.169 -0.231 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.220 6.177 0.598 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.359 6.183 0.737 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.089 6.469 -0.064 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -9.657 4.816 1.412 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.546 3.898 1.786 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.217 3.135 1.768 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.562 4.013 2.022 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -9.423 4.785 -1.267 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.520 3.833 0.248 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -8.564 6.083 2.903 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -10.320 5.592 -1.058 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.703 6.485 1.680 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -8.098 6.098 3.107 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.357 7.235 -0.045 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -7.786 6.780 2.269 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.452 5.440 2.060 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.123 6.049 0.906 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -9.381 4.218 3.407 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.423 3.663 1.499 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.473 4.414 -1.635 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.618 4.877 0.654 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.908 4.817 -0.065 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.687 4.274 -1.675 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.393 5.115 2.395 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.742 6.531 2.261 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -11.729 5.762 4.174 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -11.610 6.383 5.226 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -12.354 4.549 1.052 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -13.753 3.640 1.029 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.656 3.387 4.914 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.826 5.236 3.898 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -15.186 3.462 0.875 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -15.564 1.366 2.186 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.039 4.909 2.575 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -13.248 3.182 4.869 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -12.546 2.995 6.032 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.488 3.863 4.311 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.167 3.949 3.517 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.757 4.243 1.235 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.313 3.481 2.730 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -13.002 4.077 6.408 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.705 5.233 2.094 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -14.839 4.833 2.319 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -15.210 4.304 4.890 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -13.761 4.831 6.591 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -16.227 4.848 -1.754 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -13.499 3.277 4.248 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -13.811 4.368 4.163 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -14.213 2.241 2.235 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.300 2.509 2.391 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.308 3.020 2.774 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.001 4.535 5.419 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -15.124 1.919 1.389 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.324 2.317 1.311 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -13.208 2.859 4.445 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.087 2.791 5.117 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.518 2.062 0.194 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.942 0.883 -0.423 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -14.011 1.403 5.334 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -16.360 -0.271 1.344 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.849 1.378 0.758 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -16.616 -0.001 -0.779 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.535 -0.730 3.490 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -15.172 -0.344 0.525 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.401 -0.442 2.498 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.351 -0.275 3.348 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -14.530 -1.275 0.064 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.239 0.999 3.252 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -13.463 0.686 3.153 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -15.235 0.285 0.247 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -15.023 -1.391 1.659 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.376 -2.565 0.509 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.158 -0.112 5.362 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -12.682 1.376 6.037 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -16.048 1.707 -1.561 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -11.847 1.135 6.968 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.960 2.888 -1.571 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.208 0.927 2.284 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.494 0.910 1.873 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -14.152 1.636 -0.595 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.322 1.159 1.771 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.600 -0.821 1.474 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.913 -1.812 2.305 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.420 -2.047 1.954 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.172 -1.929 1.232 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.492 -0.058 2.095 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -13.798 -0.038 -0.930 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -13.248 -1.244 4.482 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -14.001 -3.515 1.802 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -12.338 -2.772 4.730 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.238 -2.231 -0.906 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.478 -3.272 4.026 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -10.726 -3.796 4.722 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.552 -4.080 5.555 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -13.016 -4.593 2.626 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -11.619 -5.272 2.205 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.633 -5.147 0.880 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -12.023 -5.017 2.898 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.327 -4.714 0.723 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.094 -4.533 4.175 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.101 -2.937 4.020 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.422 -3.812 2.582 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -10.817 -2.574 3.468 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -13.066 -5.089 2.111 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.478 -4.413 3.651 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -12.136 -2.957 5.409 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -14.045 -4.491 3.110 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.767 -4.196 4.258 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.857 -4.363 -1.395 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -14.228 -4.498 0.583 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.245 -4.046 -0.432 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -12.521 -5.859 0.588 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.742 -3.847 1.684 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -10.664 -5.530 1.174 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -12.038 -5.315 0.530 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.475 -4.986 3.217 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.926 -3.987 2.205 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.835 -5.441 2.209 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -8.955 -5.212 4.470 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -8.985 -6.944 4.678 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -9.954 -5.431 3.908 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.545 -6.429 2.142 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.244 -5.857 4.529 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.549 -6.482 0.693 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.131 -6.823 4.034 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.937 -6.994 1.948 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.957 -6.348 -0.020 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.306 -6.134 3.362 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.545 -5.748 3.178 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.906 -5.112 -0.197 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -9.033 -6.322 -0.783 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.446 -7.552 1.657 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.775 -6.577 -0.087 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.691 -7.595 3.128 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -6.416 -6.758 1.911 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -6.727 -8.480 2.589 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -9.160 -7.042 -2.015 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -7.125 -7.298 4.889 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.169 -8.349 0.526 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -7.850 -8.765 2.483 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -7.990 -7.625 3.949 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.234 -6.548 0.453 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.944 -5.224 3.343 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -9.016 -4.713 1.249 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.550 -5.518 3.384 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -5.686 -6.011 2.285 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -7.655 -7.077 1.120 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.936 -6.541 2.274 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.911 -6.803 0.623 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -5.992 -4.480 2.535 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.448 -6.533 3.277 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -5.907 -7.516 2.527 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -5.903 -9.087 1.145 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -7.855 -7.849 -1.446 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -6.139 -5.795 -0.242 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.304 -7.776 1.397 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.351 -7.403 1.017 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.849 -7.443 -0.855 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.773 -7.566 1.165 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.041 -7.089 0.136 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -5.468 -6.508 -0.173 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -5.107 -7.512 0.747 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.684 -5.949 0.347 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.489 -6.756 0.056 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.472 -7.015 -1.808 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -3.727 -6.386 -1.020 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.714 -6.529 -2.708 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.992 -5.677 -2.931 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.265 -7.304 -2.870 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -4.206 -8.311 -1.266 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.559 -8.297 -4.223 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -5.767 -8.799 -3.587 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.934 -8.005 -3.594 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.136 -6.651 -1.059 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.611 -7.627 -1.507 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.292 -5.755 3.485 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.986 -4.887 1.028 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -5.008 -7.967 0.006 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -5.073 -7.744 -1.187 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.855 -8.048 -1.307 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.286 -8.471 -2.082 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -3.642 -6.848 -0.346 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.053 -6.327 0.441 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.622 -6.087 0.049 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -2.293 -8.965 -2.024 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -4.086 -7.628 -3.309 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -3.405 -9.352 -1.582 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -3.020 -7.079 -2.569 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.194 -6.648 -3.891 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.174 -6.495 -0.807 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.207 -6.421 -0.820 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.180 -5.653 -3.489 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.728 -5.429 -4.223 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -1.703 -5.535 -2.738 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.348 -4.926 -3.377 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.800 -4.288 -2.310 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -4.355 -3.505 -3.864 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.702 -4.605 -2.431 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.667 -4.330 -0.725 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.256 -3.500 -3.341 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.483 -2.189 -3.325 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -1.955 -3.211 -0.018 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.582 -4.327 -0.453 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -2.215 -2.460 -0.051 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.725 -3.166 0.651 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.523 -1.942 0.276 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.445 -4.131 1.259 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.993 -4.338 0.304 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -2.393 -4.124 -3.872 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -0.766 -4.562 -2.672 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -2.451 -3.946 -4.667 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.297 -4.557 -3.760 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.284 -5.743 -1.936 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.184 -4.654 -1.480 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -0.989 -6.257 -2.544 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.787 -5.379 -5.850 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.000 -6.762 -5.777 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.595 -5.914 -6.855 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.229 -4.040 -5.133 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.239 -4.797 -5.415 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.553 -3.623 -5.033 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.190 -4.183 -4.243 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.134 -3.952 -5.505 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.997 -4.022 -5.680 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.987 -1.715 -5.500 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.543 -1.824 -5.418 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.111 -1.854 -4.733 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.162 -2.324 -5.179 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.681 -3.943 -3.329 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.833 -3.264 -1.117 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.834 -2.267 -3.695 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -0.828 -0.424 -2.932 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 0.434 -3.623 -1.721 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 0.319 -3.498 -0.064 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.150 -2.340 0.159 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.208 -2.783 -0.414 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 -0.294 -1.219 -0.250 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.057 -3.518 -0.572 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.219 -3.254 -1.667 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 -0.037 -2.004 -5.191 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.049 -1.810 -3.792 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.004 -2.289 -3.937 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 0.873 -2.298 -4.751 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.831 -4.273 -4.808 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.714 -3.939 -3.040 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.536 -3.344 -4.995 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.790 -2.409 -7.010 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 -0.340 -3.570 -7.603 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.876 -4.114 -7.366 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.907 -3.591 -6.141 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.014 -1.782 -6.832 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.994 -1.154 -6.495 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.741 -3.437 -4.694 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.962 -1.178 -6.535 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.902 -0.760 -6.090 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.290 -0.261 -4.252 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.320 -0.440 -5.616 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.395 0.627 -3.120 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.424 -0.172 -4.157 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.741 -2.800 -2.166 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.281 -1.305 -3.505 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.005 -1.091 -3.095 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 2.070 1.051 -4.175 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.059 -2.039 -1.643 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 1.656 -3.492 -0.100 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.426 -1.374 0.625 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 2.215 -2.432 -0.280 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.892 -1.310 0.704 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 2.047 -3.623 -2.419 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.540 -2.471 -1.636 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.583 0.535 -5.590 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 3.162 -0.171 -4.411 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 1.765 -1.661 -4.776 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 3.067 0.814 -5.947 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.424 -0.285 -6.776 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.806 -2.037 -4.373 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.350 -1.182 -6.031 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.675 -3.144 -6.339 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.444 -1.046 -7.813 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.001 -1.067 -7.994 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.638 1.165 -6.628 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.987 0.550 -6.630 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.822 1.039 -6.285 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.335 -1.287 -5.828 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.728 0.781 -5.501 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.198 1.579 -6.457 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.012 2.207 -4.172 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 3.978 1.285 -4.669 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 4.250 1.418 -4.417 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.714 0.042 -4.346 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.962 -1.544 -3.532 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 2.795 -0.686 -3.216 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.423 -1.733 -2.800 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.182 1.169 -3.329 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.110 0.092 -2.454 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.754 0.117 -0.720 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.306 -1.579 -2.633 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.380 -1.701 -1.300 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 3.920 -0.720 -2.870 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.883 -2.356 -2.500 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.871 2.046 -4.169 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.440 0.337 -4.274 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 5.051 1.774 -4.615 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.040 1.872 -5.195 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.851 -0.814 -5.417 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.385 -1.355 -4.180 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.164 1.135 -6.142 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 7.028 2.289 -6.518 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.053 0.071 -6.935 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 7.196 0.756 -7.481 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.983 -0.790 -5.408 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 7.343 1.594 -5.829 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.769 0.816 -5.289 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.314 1.243 -4.979 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 8.698 2.940 -5.203 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.319 2.594 -4.388 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.985 1.984 -3.679 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.581 1.850 -3.460 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.881 1.618 -2.807 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.794 1.324 -2.816 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.609 2.169 -2.584 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.883 0.479 -1.641 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.550 0.047 -0.533 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.333 1.228 0.834 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.740 2.191 0.631 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.579 -0.391 1.064 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.126 -0.138 0.028 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.263 -1.317 0.382 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 8.384 -1.928 -0.960 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.720 -1.963 0.388 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 8.180 -1.301 -2.790 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 7.326 -1.583 -2.705 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.603 1.253 -3.270 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.462 0.456 -3.195 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 7.626 2.914 -3.791 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.740 -0.285 -2.433 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 9.203 2.814 -3.423 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.703 3.569 -2.630 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.178 1.657 -4.219 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 8.264 0.476 -4.251 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 9.248 0.621 -4.218 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.906 -0.645 -5.630 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.070 1.491 -6.213 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.055 -0.283 -6.205 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 10.393 2.144 -3.809 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.669 3.036 -3.252 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.546 3.099 -3.654 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.462 1.520 -4.373 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.145 2.583 -2.579 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 11.107 1.782 -3.343 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.287 2.736 -0.737 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.241 1.681 -1.552 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.492 1.243 -0.366 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.291 -0.984 -2.123 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.223 -0.324 -2.875 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 8.622 2.729 -2.346 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.518 1.349 -1.398 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.090 -1.324 -0.518 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 10.075 -1.640 0.540 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.184 -2.026 -1.605 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.528 -3.256 -0.403 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.360 -2.684 -0.435 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 8.007 -2.123 0.440 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.726 -0.169 -1.955 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.751 -1.715 -1.909 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.999 -2.083 -2.282 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.928 1.113 -0.284 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 10.314 2.972 -2.117 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.120 -0.306 -2.145 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 12.176 0.601 -2.692 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.931 0.762 -2.470 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.159 -0.807 -3.574 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 13.011 0.742 -2.934 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.859 1.545 -4.290 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.189 3.254 -3.386 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.136 -0.265 -2.907 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.810 1.924 -1.800 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.273 2.563 -1.168 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.645 3.083 -1.807 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.457 1.846 -0.991 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.386 2.808 0.017 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 13.196 -0.401 -0.712 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.224 1.952 0.303 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.554 -0.679 0.793 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.304 -0.541 0.047 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.979 -1.053 -0.703 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.719 1.203 -0.909 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.535 -2.501 -0.402 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 12.768 -2.531 0.488 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.918 -3.423 -0.527 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.028 -3.334 -0.852 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.339 -3.297 -1.124 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.718 -2.731 -1.232 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 10.096 -3.194 0.205 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.549 -0.360 -0.056 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 9.971 -2.385 -1.017 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.674 1.090 0.752 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.818 0.329 -0.522 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 13.198 0.589 1.252 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.160 -4.391 1.391 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.653 1.584 -0.622 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.547 1.646 0.395 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.355 -1.646 -1.226 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.479 0.827 -0.101 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 =23129.641 grad(E)=210.501 E(BOND)=2943.300 E(ANGL)=6212.661 | | E(DIHE)=0.000 E(IMPR)=1449.734 E(VDW )=237.599 E(CDIH)=804.686 | | E(NOE )=11109.531 E(PLAN)=372.130 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 23129.6 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 11676 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =8653.554 grad(E)=208.842 E(BOND)=2123.474 E(ANGL)=2958.816 | | E(DIHE)=0.000 E(IMPR)=984.088 E(VDW )=95.331 E(CDIH)=78.510 | | E(NOE )=2174.916 E(PLAN)=238.419 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 8653.55 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as false X-PLOR> evaluate ($hand=-1) X-PLOR> coordinates swap end X-PLOR>else X-PLOR> evaluate ($hand=1) EVALUATE: symbol $HAND set to 1.00000 (real) X-PLOR> vector do (vx=store4) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vy=store5) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (vz=store6) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11676 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=17823.394 E(kin)=6097.102 temperature=3021.370 | | Etotal =11726.292 grad(E)=248.672 E(BOND)=2123.474 E(ANGL)=2958.816 | | E(DIHE)=0.000 E(IMPR)=984.088 E(VDW )=106.164 E(CDIH)=3140.416 | | E(NOE )=2174.916 E(PLAN)=238.419 | ------------------------------------------------------------------------------- NBONDS: found 11648 intra-atom interactions NBONDS: found 11647 intra-atom interactions NBONDS: found 11646 intra-atom interactions NBONDS: found 11664 intra-atom interactions NBONDS: found 11624 intra-atom interactions NBONDS: found 11638 intra-atom interactions NBONDS: found 11694 intra-atom interactions NBONDS: found 11737 intra-atom interactions NBONDS: found 11763 intra-atom interactions NBONDS: found 11815 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11785 intra-atom interactions NBONDS: found 11889 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14550.516 E(kin)=5938.609 temperature=2942.830 | | Etotal =8611.907 grad(E)=206.315 E(BOND)=2063.976 E(ANGL)=3021.661 | | E(DIHE)=0.000 E(IMPR)=1002.968 E(VDW )=116.280 E(CDIH)=80.557 | | E(NOE )=2138.678 E(PLAN)=187.788 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997570 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11868 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14563.815 E(kin)=5938.609 temperature=2942.830 | | Etotal =8625.205 grad(E)=206.315 E(BOND)=2063.976 E(ANGL)=3021.661 | | E(DIHE)=0.000 E(IMPR)=1002.968 E(VDW )=129.578 E(CDIH)=80.557 | | E(NOE )=2138.678 E(PLAN)=187.788 | ------------------------------------------------------------------------------- NBONDS: found 11991 intra-atom interactions NBONDS: found 12025 intra-atom interactions NBONDS: found 12028 intra-atom interactions NBONDS: found 12057 intra-atom interactions NBONDS: found 12042 intra-atom interactions NBONDS: found 12041 intra-atom interactions NBONDS: found 12028 intra-atom interactions NBONDS: found 12072 intra-atom interactions NBONDS: found 12128 intra-atom interactions NBONDS: found 12160 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14139.999 E(kin)=5877.561 temperature=2912.578 | | Etotal =8262.438 grad(E)=199.019 E(BOND)=1969.107 E(ANGL)=2973.127 | | E(DIHE)=0.000 E(IMPR)=952.626 E(VDW )=138.455 E(CDIH)=88.990 | | E(NOE )=1971.016 E(PLAN)=169.117 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00434 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12188 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14155.853 E(kin)=5877.561 temperature=2912.578 | | Etotal =8278.292 grad(E)=199.019 E(BOND)=1969.107 E(ANGL)=2973.127 | | E(DIHE)=0.000 E(IMPR)=952.626 E(VDW )=154.309 E(CDIH)=88.990 | | E(NOE )=1971.016 E(PLAN)=169.117 | ------------------------------------------------------------------------------- NBONDS: found 12263 intra-atom interactions NBONDS: found 12268 intra-atom interactions NBONDS: found 12352 intra-atom interactions NBONDS: found 12369 intra-atom interactions NBONDS: found 12445 intra-atom interactions NBONDS: found 12518 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12479 intra-atom interactions NBONDS: found 12429 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13941.554 E(kin)=5711.184 temperature=2830.132 | | Etotal =8230.370 grad(E)=193.943 E(BOND)=2098.502 E(ANGL)=2725.650 | | E(DIHE)=0.000 E(IMPR)=979.033 E(VDW )=165.916 E(CDIH)=101.242 | | E(NOE )=1983.585 E(PLAN)=176.442 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993029 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12470 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13960.625 E(kin)=5711.184 temperature=2830.132 | | Etotal =8249.441 grad(E)=193.943 E(BOND)=2098.502 E(ANGL)=2725.650 | | E(DIHE)=0.000 E(IMPR)=979.033 E(VDW )=184.987 E(CDIH)=101.242 | | E(NOE )=1983.585 E(PLAN)=176.442 | ------------------------------------------------------------------------------- NBONDS: found 12459 intra-atom interactions NBONDS: found 12403 intra-atom interactions NBONDS: found 12399 intra-atom interactions NBONDS: found 12421 intra-atom interactions NBONDS: found 12435 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12324 intra-atom interactions NBONDS: found 12274 intra-atom interactions NBONDS: found 12199 intra-atom interactions NBONDS: found 12254 intra-atom interactions NBONDS: found 12248 intra-atom interactions NBONDS: found 12315 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13443.772 E(kin)=5719.333 temperature=2834.170 | | Etotal =7724.438 grad(E)=189.487 E(BOND)=1700.690 E(ANGL)=2866.735 | | E(DIHE)=0.000 E(IMPR)=878.590 E(VDW )=175.127 E(CDIH)=81.242 | | E(NOE )=1808.610 E(PLAN)=213.444 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01220 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12355 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13463.823 E(kin)=5719.333 temperature=2834.170 | | Etotal =7744.489 grad(E)=189.488 E(BOND)=1700.690 E(ANGL)=2866.735 | | E(DIHE)=0.000 E(IMPR)=878.590 E(VDW )=195.178 E(CDIH)=81.242 | | E(NOE )=1808.610 E(PLAN)=213.444 | ------------------------------------------------------------------------------- NBONDS: found 12341 intra-atom interactions NBONDS: found 12375 intra-atom interactions NBONDS: found 12358 intra-atom interactions NBONDS: found 12382 intra-atom interactions NBONDS: found 12398 intra-atom interactions NBONDS: found 12345 intra-atom interactions NBONDS: found 12333 intra-atom interactions NBONDS: found 12265 intra-atom interactions NBONDS: found 12261 intra-atom interactions NBONDS: found 12274 intra-atom interactions NBONDS: found 12260 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13032.672 E(kin)=5407.156 temperature=2679.473 | | Etotal =7625.516 grad(E)=191.955 E(BOND)=1887.172 E(ANGL)=2654.642 | | E(DIHE)=0.000 E(IMPR)=815.653 E(VDW )=188.009 E(CDIH)=116.567 | | E(NOE )=1766.663 E(PLAN)=196.810 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.974354 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12249 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13054.193 E(kin)=5407.156 temperature=2679.473 | | Etotal =7647.037 grad(E)=191.955 E(BOND)=1887.172 E(ANGL)=2654.642 | | E(DIHE)=0.000 E(IMPR)=815.653 E(VDW )=209.530 E(CDIH)=116.567 | | E(NOE )=1766.663 E(PLAN)=196.810 | ------------------------------------------------------------------------------- NBONDS: found 12190 intra-atom interactions NBONDS: found 12235 intra-atom interactions NBONDS: found 12232 intra-atom interactions NBONDS: found 12244 intra-atom interactions NBONDS: found 12229 intra-atom interactions NBONDS: found 12304 intra-atom interactions NBONDS: found 12390 intra-atom interactions NBONDS: found 12459 intra-atom interactions NBONDS: found 12462 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12770.959 E(kin)=5543.638 temperature=2747.106 | | Etotal =7227.321 grad(E)=192.500 E(BOND)=1739.020 E(ANGL)=2443.517 | | E(DIHE)=0.000 E(IMPR)=772.198 E(VDW )=196.500 E(CDIH)=128.022 | | E(NOE )=1726.398 E(PLAN)=221.665 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01745 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12418 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12793.281 E(kin)=5543.638 temperature=2747.106 | | Etotal =7249.642 grad(E)=192.500 E(BOND)=1739.020 E(ANGL)=2443.517 | | E(DIHE)=0.000 E(IMPR)=772.198 E(VDW )=218.822 E(CDIH)=128.022 | | E(NOE )=1726.398 E(PLAN)=221.665 | ------------------------------------------------------------------------------- NBONDS: found 12337 intra-atom interactions NBONDS: found 12239 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12079 intra-atom interactions NBONDS: found 11992 intra-atom interactions NBONDS: found 11852 intra-atom interactions NBONDS: found 11754 intra-atom interactions NBONDS: found 11805 intra-atom interactions NBONDS: found 11817 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12349.811 E(kin)=5257.768 temperature=2605.445 | | Etotal =7092.043 grad(E)=186.993 E(BOND)=1686.261 E(ANGL)=2569.238 | | E(DIHE)=0.000 E(IMPR)=629.361 E(VDW )=196.606 E(CDIH)=93.777 | | E(NOE )=1671.791 E(PLAN)=245.009 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983187 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11867 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12372.103 E(kin)=5257.768 temperature=2605.445 | | Etotal =7114.335 grad(E)=186.995 E(BOND)=1686.261 E(ANGL)=2569.238 | | E(DIHE)=0.000 E(IMPR)=629.361 E(VDW )=218.897 E(CDIH)=93.777 | | E(NOE )=1671.791 E(PLAN)=245.009 | ------------------------------------------------------------------------------- NBONDS: found 11820 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11855 intra-atom interactions NBONDS: found 11917 intra-atom interactions NBONDS: found 11912 intra-atom interactions NBONDS: found 11880 intra-atom interactions NBONDS: found 11894 intra-atom interactions NBONDS: found 11830 intra-atom interactions NBONDS: found 11755 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12246.894 E(kin)=5360.663 temperature=2656.433 | | Etotal =6886.231 grad(E)=186.285 E(BOND)=1684.559 E(ANGL)=2362.768 | | E(DIHE)=0.000 E(IMPR)=740.005 E(VDW )=200.091 E(CDIH)=66.391 | | E(NOE )=1630.876 E(PLAN)=201.542 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02171 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11698 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12269.488 E(kin)=5360.663 temperature=2656.433 | | Etotal =6908.825 grad(E)=186.285 E(BOND)=1684.559 E(ANGL)=2362.768 | | E(DIHE)=0.000 E(IMPR)=740.005 E(VDW )=222.684 E(CDIH)=66.391 | | E(NOE )=1630.876 E(PLAN)=201.542 | ------------------------------------------------------------------------------- NBONDS: found 11692 intra-atom interactions NBONDS: found 11725 intra-atom interactions NBONDS: found 11651 intra-atom interactions NBONDS: found 11584 intra-atom interactions NBONDS: found 11533 intra-atom interactions NBONDS: found 11512 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11365 intra-atom interactions NBONDS: found 11275 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11880.443 E(kin)=4976.048 temperature=2465.841 | | Etotal =6904.395 grad(E)=181.039 E(BOND)=1593.478 E(ANGL)=2521.394 | | E(DIHE)=0.000 E(IMPR)=737.700 E(VDW )=201.579 E(CDIH)=83.027 | | E(NOE )=1569.689 E(PLAN)=197.529 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.966996 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11283 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11903.247 E(kin)=4976.048 temperature=2465.841 | | Etotal =6927.199 grad(E)=181.040 E(BOND)=1593.478 E(ANGL)=2521.394 | | E(DIHE)=0.000 E(IMPR)=737.700 E(VDW )=224.383 E(CDIH)=83.027 | | E(NOE )=1569.689 E(PLAN)=197.529 | ------------------------------------------------------------------------------- NBONDS: found 11239 intra-atom interactions NBONDS: found 11280 intra-atom interactions NBONDS: found 11287 intra-atom interactions NBONDS: found 11268 intra-atom interactions NBONDS: found 11226 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11265 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11500 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11944.062 E(kin)=4988.957 temperature=2472.237 | | Etotal =6955.105 grad(E)=178.300 E(BOND)=1529.089 E(ANGL)=2497.863 | | E(DIHE)=0.000 E(IMPR)=638.142 E(VDW )=245.516 E(CDIH)=90.061 | | E(NOE )=1737.960 E(PLAN)=216.473 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.988895 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) %atoms "A -9 -URI -C5 " and "A -11 -ADE -C4' " only 0.01 A apart NBONDS: found 11487 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11971.933 E(kin)=4988.957 temperature=2472.237 | | Etotal =6982.977 grad(E)=178.300 E(BOND)=1529.089 E(ANGL)=2497.863 | | E(DIHE)=0.000 E(IMPR)=638.142 E(VDW )=273.388 E(CDIH)=90.061 | | E(NOE )=1737.960 E(PLAN)=216.473 | ------------------------------------------------------------------------------- NBONDS: found 11541 intra-atom interactions NBONDS: found 11580 intra-atom interactions NBONDS: found 11632 intra-atom interactions NBONDS: found 11556 intra-atom interactions NBONDS: found 11603 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11576 intra-atom interactions NBONDS: found 11626 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11705.294 E(kin)=4967.701 temperature=2461.704 | | Etotal =6737.593 grad(E)=174.268 E(BOND)=1726.459 E(ANGL)=2199.104 | | E(DIHE)=0.000 E(IMPR)=588.235 E(VDW )=288.706 E(CDIH)=68.230 | | E(NOE )=1659.967 E(PLAN)=206.893 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00478 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11623 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11738.163 E(kin)=4967.701 temperature=2461.704 | | Etotal =6770.462 grad(E)=174.270 E(BOND)=1726.459 E(ANGL)=2199.104 | | E(DIHE)=0.000 E(IMPR)=588.235 E(VDW )=321.575 E(CDIH)=68.230 | | E(NOE )=1659.967 E(PLAN)=206.893 | ------------------------------------------------------------------------------- NBONDS: found 11658 intra-atom interactions NBONDS: found 11703 intra-atom interactions NBONDS: found 11732 intra-atom interactions NBONDS: found 11737 intra-atom interactions NBONDS: found 11741 intra-atom interactions NBONDS: found 11728 intra-atom interactions NBONDS: found 11763 intra-atom interactions NBONDS: found 11789 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11627.255 E(kin)=4761.757 temperature=2359.651 | | Etotal =6865.498 grad(E)=178.277 E(BOND)=1569.876 E(ANGL)=2634.980 | | E(DIHE)=0.000 E(IMPR)=586.049 E(VDW )=332.912 E(CDIH)=39.763 | | E(NOE )=1480.048 E(PLAN)=221.871 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.983188 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11791 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11665.166 E(kin)=4761.757 temperature=2359.651 | | Etotal =6903.409 grad(E)=178.277 E(BOND)=1569.876 E(ANGL)=2634.980 | | E(DIHE)=0.000 E(IMPR)=586.049 E(VDW )=370.823 E(CDIH)=39.763 | | E(NOE )=1480.048 E(PLAN)=221.871 | ------------------------------------------------------------------------------- NBONDS: found 11755 intra-atom interactions NBONDS: found 11689 intra-atom interactions NBONDS: found 11620 intra-atom interactions NBONDS: found 11579 intra-atom interactions NBONDS: found 11559 intra-atom interactions NBONDS: found 11490 intra-atom interactions NBONDS: found 11448 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11224 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11338.746 E(kin)=4768.127 temperature=2362.807 | | Etotal =6570.619 grad(E)=174.783 E(BOND)=1683.096 E(ANGL)=2162.705 | | E(DIHE)=0.000 E(IMPR)=637.121 E(VDW )=337.993 E(CDIH)=48.803 | | E(NOE )=1522.180 E(PLAN)=178.720 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00545 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 11235 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11377.269 E(kin)=4768.127 temperature=2362.807 | | Etotal =6609.142 grad(E)=174.782 E(BOND)=1683.096 E(ANGL)=2162.705 | | E(DIHE)=0.000 E(IMPR)=637.121 E(VDW )=376.516 E(CDIH)=48.803 | | E(NOE )=1522.180 E(PLAN)=178.720 | ------------------------------------------------------------------------------- NBONDS: found 11169 intra-atom interactions NBONDS: found 11125 intra-atom interactions NBONDS: found 11074 intra-atom interactions NBONDS: found 11074 intra-atom interactions NBONDS: found 11043 intra-atom interactions NBONDS: found 10980 intra-atom interactions NBONDS: found 10988 intra-atom interactions NBONDS: found 10914 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11059.181 E(kin)=4468.875 temperature=2214.515 | | Etotal =6590.306 grad(E)=181.705 E(BOND)=1726.147 E(ANGL)=2175.911 | | E(DIHE)=0.000 E(IMPR)=635.813 E(VDW )=345.390 E(CDIH)=73.736 | | E(NOE )=1428.840 E(PLAN)=204.468 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.962833 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10870 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11098.504 E(kin)=4468.875 temperature=2214.515 | | Etotal =6629.629 grad(E)=181.706 E(BOND)=1726.147 E(ANGL)=2175.911 | | E(DIHE)=0.000 E(IMPR)=635.813 E(VDW )=384.713 E(CDIH)=73.736 | | E(NOE )=1428.840 E(PLAN)=204.468 | ------------------------------------------------------------------------------- NBONDS: found 10961 intra-atom interactions NBONDS: found 10962 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10902 intra-atom interactions NBONDS: found 10922 intra-atom interactions NBONDS: found 10880 intra-atom interactions NBONDS: found 10777 intra-atom interactions NBONDS: found 10748 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11030.149 E(kin)=4523.218 temperature=2241.444 | | Etotal =6506.931 grad(E)=172.212 E(BOND)=1431.759 E(ANGL)=2281.432 | | E(DIHE)=0.000 E(IMPR)=666.324 E(VDW )=340.425 E(CDIH)=66.039 | | E(NOE )=1501.693 E(PLAN)=219.259 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.996198 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10755 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11068.802 E(kin)=4523.218 temperature=2241.444 | | Etotal =6545.584 grad(E)=172.210 E(BOND)=1431.759 E(ANGL)=2281.432 | | E(DIHE)=0.000 E(IMPR)=666.324 E(VDW )=379.078 E(CDIH)=66.039 | | E(NOE )=1501.693 E(PLAN)=219.259 | ------------------------------------------------------------------------------- NBONDS: found 10687 intra-atom interactions NBONDS: found 10656 intra-atom interactions NBONDS: found 10635 intra-atom interactions NBONDS: found 10581 intra-atom interactions NBONDS: found 10529 intra-atom interactions NBONDS: found 10482 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10553 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10841.515 E(kin)=4335.531 temperature=2148.438 | | Etotal =6505.984 grad(E)=170.814 E(BOND)=1436.968 E(ANGL)=2235.592 | | E(DIHE)=0.000 E(IMPR)=683.355 E(VDW )=325.652 E(CDIH)=51.466 | | E(NOE )=1537.708 E(PLAN)=235.243 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976563 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10580 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10878.136 E(kin)=4335.531 temperature=2148.438 | | Etotal =6542.605 grad(E)=170.814 E(BOND)=1436.968 E(ANGL)=2235.592 | | E(DIHE)=0.000 E(IMPR)=683.355 E(VDW )=362.273 E(CDIH)=51.466 | | E(NOE )=1537.708 E(PLAN)=235.243 | ------------------------------------------------------------------------------- NBONDS: found 10534 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10528 intra-atom interactions NBONDS: found 10513 intra-atom interactions NBONDS: found 10546 intra-atom interactions NBONDS: found 10579 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10602 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10633.671 E(kin)=4408.846 temperature=2184.768 | | Etotal =6224.826 grad(E)=168.276 E(BOND)=1417.559 E(ANGL)=2129.850 | | E(DIHE)=0.000 E(IMPR)=647.914 E(VDW )=381.296 E(CDIH)=48.502 | | E(NOE )=1376.600 E(PLAN)=223.105 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01617 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10613 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10676.558 E(kin)=4408.846 temperature=2184.768 | | Etotal =6267.712 grad(E)=168.273 E(BOND)=1417.559 E(ANGL)=2129.850 | | E(DIHE)=0.000 E(IMPR)=647.914 E(VDW )=424.183 E(CDIH)=48.502 | | E(NOE )=1376.600 E(PLAN)=223.105 | ------------------------------------------------------------------------------- NBONDS: found 10582 intra-atom interactions NBONDS: found 10606 intra-atom interactions NBONDS: found 10586 intra-atom interactions NBONDS: found 10599 intra-atom interactions NBONDS: found 10554 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10605 intra-atom interactions NBONDS: found 10688 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10483.818 E(kin)=4305.331 temperature=2133.472 | | Etotal =6178.486 grad(E)=170.271 E(BOND)=1402.539 E(ANGL)=2008.809 | | E(DIHE)=0.000 E(IMPR)=593.278 E(VDW )=475.079 E(CDIH)=64.473 | | E(NOE )=1414.776 E(PLAN)=219.532 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01594 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10707 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10537.670 E(kin)=4305.331 temperature=2133.472 | | Etotal =6232.338 grad(E)=170.276 E(BOND)=1402.539 E(ANGL)=2008.809 | | E(DIHE)=0.000 E(IMPR)=593.278 E(VDW )=528.931 E(CDIH)=64.473 | | E(NOE )=1414.776 E(PLAN)=219.532 | ------------------------------------------------------------------------------- NBONDS: found 10697 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10652 intra-atom interactions NBONDS: found 10654 intra-atom interactions NBONDS: found 10719 intra-atom interactions NBONDS: found 10670 intra-atom interactions NBONDS: found 10613 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10371.549 E(kin)=4055.948 temperature=2009.892 | | Etotal =6315.601 grad(E)=165.963 E(BOND)=1498.016 E(ANGL)=2049.709 | | E(DIHE)=0.000 E(IMPR)=587.762 E(VDW )=514.122 E(CDIH)=55.369 | | E(NOE )=1409.870 E(PLAN)=200.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980435 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10613 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10429.890 E(kin)=4055.948 temperature=2009.892 | | Etotal =6373.942 grad(E)=165.964 E(BOND)=1498.016 E(ANGL)=2049.709 | | E(DIHE)=0.000 E(IMPR)=587.762 E(VDW )=572.463 E(CDIH)=55.369 | | E(NOE )=1409.870 E(PLAN)=200.754 | ------------------------------------------------------------------------------- NBONDS: found 10636 intra-atom interactions NBONDS: found 10587 intra-atom interactions NBONDS: found 10574 intra-atom interactions NBONDS: found 10568 intra-atom interactions NBONDS: found 10532 intra-atom interactions NBONDS: found 10569 intra-atom interactions NBONDS: found 10616 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10155.932 E(kin)=4060.837 temperature=2012.315 | | Etotal =6095.095 grad(E)=165.188 E(BOND)=1238.447 E(ANGL)=1993.970 | | E(DIHE)=0.000 E(IMPR)=607.900 E(VDW )=547.832 E(CDIH)=67.731 | | E(NOE )=1449.889 E(PLAN)=189.327 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00616 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10614 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10218.013 E(kin)=4060.837 temperature=2012.315 | | Etotal =6157.176 grad(E)=165.182 E(BOND)=1238.447 E(ANGL)=1993.970 | | E(DIHE)=0.000 E(IMPR)=607.900 E(VDW )=609.912 E(CDIH)=67.731 | | E(NOE )=1449.889 E(PLAN)=189.327 | ------------------------------------------------------------------------------- NBONDS: found 10579 intra-atom interactions NBONDS: found 10551 intra-atom interactions NBONDS: found 10566 intra-atom interactions NBONDS: found 10546 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10489 intra-atom interactions NBONDS: found 10434 intra-atom interactions NBONDS: found 10386 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10104.976 E(kin)=3962.388 temperature=1963.530 | | Etotal =6142.588 grad(E)=161.796 E(BOND)=1248.775 E(ANGL)=1984.076 | | E(DIHE)=0.000 E(IMPR)=671.873 E(VDW )=590.635 E(CDIH)=40.625 | | E(NOE )=1422.506 E(PLAN)=184.097 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00694 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10382 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10171.792 E(kin)=3962.388 temperature=1963.530 | | Etotal =6209.404 grad(E)=161.797 E(BOND)=1248.775 E(ANGL)=1984.076 | | E(DIHE)=0.000 E(IMPR)=671.873 E(VDW )=657.451 E(CDIH)=40.625 | | E(NOE )=1422.506 E(PLAN)=184.097 | ------------------------------------------------------------------------------- NBONDS: found 10338 intra-atom interactions NBONDS: found 10242 intra-atom interactions NBONDS: found 10241 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10221 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10109 intra-atom interactions NBONDS: found 10098 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9967.614 E(kin)=3854.052 temperature=1909.844 | | Etotal =6113.562 grad(E)=161.168 E(BOND)=1294.346 E(ANGL)=1991.728 | | E(DIHE)=0.000 E(IMPR)=546.251 E(VDW )=609.051 E(CDIH)=51.562 | | E(NOE )=1407.403 E(PLAN)=213.221 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00518 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10108 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10036.436 E(kin)=3854.052 temperature=1909.844 | | Etotal =6182.384 grad(E)=161.173 E(BOND)=1294.346 E(ANGL)=1991.728 | | E(DIHE)=0.000 E(IMPR)=546.251 E(VDW )=677.873 E(CDIH)=51.562 | | E(NOE )=1407.403 E(PLAN)=213.221 | ------------------------------------------------------------------------------- NBONDS: found 10001 intra-atom interactions NBONDS: found 10032 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10014 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10100 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9714.876 E(kin)=3619.723 temperature=1793.725 | | Etotal =6095.153 grad(E)=162.181 E(BOND)=1365.096 E(ANGL)=1904.934 | | E(DIHE)=0.000 E(IMPR)=628.012 E(VDW )=643.990 E(CDIH)=72.915 | | E(NOE )=1276.748 E(PLAN)=203.459 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.969581 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10117 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9787.636 E(kin)=3619.723 temperature=1793.725 | | Etotal =6167.914 grad(E)=162.189 E(BOND)=1365.096 E(ANGL)=1904.934 | | E(DIHE)=0.000 E(IMPR)=628.012 E(VDW )=716.751 E(CDIH)=72.915 | | E(NOE )=1276.748 E(PLAN)=203.459 | ------------------------------------------------------------------------------- NBONDS: found 10149 intra-atom interactions NBONDS: found 10120 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10142 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10104 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9561.808 E(kin)=3636.884 temperature=1802.229 | | Etotal =5924.924 grad(E)=152.853 E(BOND)=1151.396 E(ANGL)=1944.749 | | E(DIHE)=0.000 E(IMPR)=590.335 E(VDW )=753.396 E(CDIH)=37.780 | | E(NOE )=1234.243 E(PLAN)=213.026 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00124 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10097 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9646.959 E(kin)=3636.884 temperature=1802.229 | | Etotal =6010.075 grad(E)=152.854 E(BOND)=1151.396 E(ANGL)=1944.749 | | E(DIHE)=0.000 E(IMPR)=590.335 E(VDW )=838.546 E(CDIH)=37.780 | | E(NOE )=1234.243 E(PLAN)=213.026 | ------------------------------------------------------------------------------- NBONDS: found 10029 intra-atom interactions NBONDS: found 10020 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9833 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9661 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9474.907 E(kin)=3499.708 temperature=1734.252 | | Etotal =5975.199 grad(E)=154.336 E(BOND)=1207.775 E(ANGL)=1801.967 | | E(DIHE)=0.000 E(IMPR)=549.899 E(VDW )=701.695 E(CDIH)=66.106 | | E(NOE )=1411.366 E(PLAN)=236.391 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991001 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9692 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9553.847 E(kin)=3499.708 temperature=1734.252 | | Etotal =6054.138 grad(E)=154.338 E(BOND)=1207.775 E(ANGL)=1801.967 | | E(DIHE)=0.000 E(IMPR)=549.899 E(VDW )=780.635 E(CDIH)=66.106 | | E(NOE )=1411.366 E(PLAN)=236.391 | ------------------------------------------------------------------------------- NBONDS: found 9645 intra-atom interactions NBONDS: found 9605 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9490 intra-atom interactions NBONDS: found 9439 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9376.730 E(kin)=3467.232 temperature=1718.159 | | Etotal =5909.498 grad(E)=148.006 E(BOND)=1203.749 E(ANGL)=1736.443 | | E(DIHE)=0.000 E(IMPR)=526.650 E(VDW )=747.125 E(CDIH)=57.882 | | E(NOE )=1407.757 E(PLAN)=229.892 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01068 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9424 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9461.105 E(kin)=3467.232 temperature=1718.159 | | Etotal =5993.874 grad(E)=147.995 E(BOND)=1203.749 E(ANGL)=1736.443 | | E(DIHE)=0.000 E(IMPR)=526.650 E(VDW )=831.501 E(CDIH)=57.882 | | E(NOE )=1407.757 E(PLAN)=229.892 | ------------------------------------------------------------------------------- NBONDS: found 9422 intra-atom interactions NBONDS: found 9361 intra-atom interactions NBONDS: found 9325 intra-atom interactions NBONDS: found 9245 intra-atom interactions NBONDS: found 9206 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9147 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9347.353 E(kin)=3342.696 temperature=1656.446 | | Etotal =6004.657 grad(E)=149.461 E(BOND)=1172.243 E(ANGL)=1724.564 | | E(DIHE)=0.000 E(IMPR)=542.773 E(VDW )=748.593 E(CDIH)=65.912 | | E(NOE )=1499.140 E(PLAN)=251.431 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00391 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9147 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9431.549 E(kin)=3342.696 temperature=1656.446 | | Etotal =6088.853 grad(E)=149.468 E(BOND)=1172.243 E(ANGL)=1724.564 | | E(DIHE)=0.000 E(IMPR)=542.773 E(VDW )=832.789 E(CDIH)=65.912 | | E(NOE )=1499.140 E(PLAN)=251.431 | ------------------------------------------------------------------------------- NBONDS: found 9146 intra-atom interactions NBONDS: found 9173 intra-atom interactions NBONDS: found 9163 intra-atom interactions NBONDS: found 9197 intra-atom interactions NBONDS: found 9227 intra-atom interactions NBONDS: found 9190 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9182.954 E(kin)=3263.645 temperature=1617.273 | | Etotal =5919.309 grad(E)=150.676 E(BOND)=1178.614 E(ANGL)=1755.056 | | E(DIHE)=0.000 E(IMPR)=527.812 E(VDW )=810.748 E(CDIH)=38.510 | | E(NOE )=1355.206 E(PLAN)=253.362 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01080 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9210 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9274.171 E(kin)=3263.645 temperature=1617.273 | | Etotal =6010.526 grad(E)=150.682 E(BOND)=1178.614 E(ANGL)=1755.056 | | E(DIHE)=0.000 E(IMPR)=527.812 E(VDW )=901.965 E(CDIH)=38.510 | | E(NOE )=1355.206 E(PLAN)=253.362 | ------------------------------------------------------------------------------- NBONDS: found 9157 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9295 intra-atom interactions NBONDS: found 9354 intra-atom interactions NBONDS: found 9315 intra-atom interactions NBONDS: found 9362 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8864.537 E(kin)=3162.002 temperature=1566.905 | | Etotal =5702.535 grad(E)=142.820 E(BOND)=1051.066 E(ANGL)=1542.039 | | E(DIHE)=0.000 E(IMPR)=542.158 E(VDW )=928.143 E(CDIH)=53.724 | | E(NOE )=1349.304 E(PLAN)=236.102 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01091 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9362 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8969.187 E(kin)=3162.002 temperature=1566.905 | | Etotal =5807.185 grad(E)=142.834 E(BOND)=1051.066 E(ANGL)=1542.039 | | E(DIHE)=0.000 E(IMPR)=542.158 E(VDW )=1032.793 E(CDIH)=53.724 | | E(NOE )=1349.304 E(PLAN)=236.102 | ------------------------------------------------------------------------------- NBONDS: found 9345 intra-atom interactions NBONDS: found 9376 intra-atom interactions NBONDS: found 9377 intra-atom interactions NBONDS: found 9351 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9311 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8875.067 E(kin)=3033.197 temperature=1503.076 | | Etotal =5841.871 grad(E)=143.780 E(BOND)=1029.145 E(ANGL)=1661.954 | | E(DIHE)=0.000 E(IMPR)=501.636 E(VDW )=1052.284 E(CDIH)=58.001 | | E(NOE )=1313.914 E(PLAN)=224.937 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00205 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9316 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8993.857 E(kin)=3033.197 temperature=1503.076 | | Etotal =5960.661 grad(E)=143.786 E(BOND)=1029.145 E(ANGL)=1661.954 | | E(DIHE)=0.000 E(IMPR)=501.636 E(VDW )=1171.074 E(CDIH)=58.001 | | E(NOE )=1313.914 E(PLAN)=224.937 | ------------------------------------------------------------------------------- NBONDS: found 9336 intra-atom interactions NBONDS: found 9325 intra-atom interactions NBONDS: found 9286 intra-atom interactions NBONDS: found 9189 intra-atom interactions NBONDS: found 9148 intra-atom interactions NBONDS: found 9144 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8795.154 E(kin)=2948.128 temperature=1460.921 | | Etotal =5847.026 grad(E)=141.163 E(BOND)=1078.827 E(ANGL)=1569.305 | | E(DIHE)=0.000 E(IMPR)=504.587 E(VDW )=1106.571 E(CDIH)=36.573 | | E(NOE )=1331.093 E(PLAN)=220.072 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00753 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9144 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8920.457 E(kin)=2948.128 temperature=1460.921 | | Etotal =5972.329 grad(E)=141.169 E(BOND)=1078.827 E(ANGL)=1569.305 | | E(DIHE)=0.000 E(IMPR)=504.587 E(VDW )=1231.873 E(CDIH)=36.573 | | E(NOE )=1331.093 E(PLAN)=220.072 | ------------------------------------------------------------------------------- NBONDS: found 9174 intra-atom interactions NBONDS: found 9208 intra-atom interactions NBONDS: found 9217 intra-atom interactions NBONDS: found 9159 intra-atom interactions NBONDS: found 9182 intra-atom interactions NBONDS: found 9228 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8771.051 E(kin)=2831.299 temperature=1403.027 | | Etotal =5939.753 grad(E)=141.179 E(BOND)=1034.991 E(ANGL)=1505.811 | | E(DIHE)=0.000 E(IMPR)=569.230 E(VDW )=1216.503 E(CDIH)=31.118 | | E(NOE )=1344.035 E(PLAN)=238.065 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00216 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9246 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8909.129 E(kin)=2831.299 temperature=1403.027 | | Etotal =6077.831 grad(E)=141.176 E(BOND)=1034.991 E(ANGL)=1505.811 | | E(DIHE)=0.000 E(IMPR)=569.230 E(VDW )=1354.581 E(CDIH)=31.118 | | E(NOE )=1344.035 E(PLAN)=238.065 | ------------------------------------------------------------------------------- NBONDS: found 9237 intra-atom interactions NBONDS: found 9160 intra-atom interactions NBONDS: found 9152 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9052 intra-atom interactions NBONDS: found 9067 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8668.516 E(kin)=2799.101 temperature=1387.072 | | Etotal =5869.415 grad(E)=136.195 E(BOND)=968.578 E(ANGL)=1505.473 | | E(DIHE)=0.000 E(IMPR)=463.557 E(VDW )=1295.507 E(CDIH)=46.915 | | E(NOE )=1375.776 E(PLAN)=213.610 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02746 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9061 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8815.249 E(kin)=2799.101 temperature=1387.072 | | Etotal =6016.148 grad(E)=136.212 E(BOND)=968.578 E(ANGL)=1505.473 | | E(DIHE)=0.000 E(IMPR)=463.557 E(VDW )=1442.240 E(CDIH)=46.915 | | E(NOE )=1375.776 E(PLAN)=213.610 | ------------------------------------------------------------------------------- NBONDS: found 9052 intra-atom interactions NBONDS: found 9006 intra-atom interactions NBONDS: found 8975 intra-atom interactions NBONDS: found 8930 intra-atom interactions NBONDS: found 8949 intra-atom interactions NBONDS: found 8959 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8532.431 E(kin)=2606.409 temperature=1291.585 | | Etotal =5926.022 grad(E)=134.834 E(BOND)=950.941 E(ANGL)=1440.538 | | E(DIHE)=0.000 E(IMPR)=528.765 E(VDW )=1301.497 E(CDIH)=24.548 | | E(NOE )=1450.191 E(PLAN)=229.542 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993527 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8961 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8679.288 E(kin)=2606.409 temperature=1291.585 | | Etotal =6072.878 grad(E)=134.846 E(BOND)=950.941 E(ANGL)=1440.538 | | E(DIHE)=0.000 E(IMPR)=528.765 E(VDW )=1448.354 E(CDIH)=24.548 | | E(NOE )=1450.191 E(PLAN)=229.542 | ------------------------------------------------------------------------------- NBONDS: found 8952 intra-atom interactions NBONDS: found 8906 intra-atom interactions NBONDS: found 8796 intra-atom interactions NBONDS: found 8832 intra-atom interactions NBONDS: found 8829 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8416.994 E(kin)=2558.485 temperature=1267.837 | | Etotal =5858.508 grad(E)=125.954 E(BOND)=915.839 E(ANGL)=1423.439 | | E(DIHE)=0.000 E(IMPR)=531.147 E(VDW )=1299.233 E(CDIH)=36.367 | | E(NOE )=1415.956 E(PLAN)=236.526 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01427 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8810 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8562.979 E(kin)=2558.485 temperature=1267.837 | | Etotal =6004.493 grad(E)=125.955 E(BOND)=915.839 E(ANGL)=1423.439 | | E(DIHE)=0.000 E(IMPR)=531.147 E(VDW )=1445.218 E(CDIH)=36.367 | | E(NOE )=1415.956 E(PLAN)=236.526 | ------------------------------------------------------------------------------- NBONDS: found 8816 intra-atom interactions NBONDS: found 8862 intra-atom interactions NBONDS: found 8924 intra-atom interactions NBONDS: found 8896 intra-atom interactions NBONDS: found 8934 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8384.809 E(kin)=2402.807 temperature=1190.692 | | Etotal =5982.002 grad(E)=125.660 E(BOND)=993.065 E(ANGL)=1291.852 | | E(DIHE)=0.000 E(IMPR)=559.838 E(VDW )=1359.948 E(CDIH)=67.521 | | E(NOE )=1417.645 E(PLAN)=292.134 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992243 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8923 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8537.506 E(kin)=2402.807 temperature=1190.692 | | Etotal =6134.699 grad(E)=125.676 E(BOND)=993.065 E(ANGL)=1291.852 | | E(DIHE)=0.000 E(IMPR)=559.838 E(VDW )=1512.645 E(CDIH)=67.521 | | E(NOE )=1417.645 E(PLAN)=292.134 | ------------------------------------------------------------------------------- NBONDS: found 8897 intra-atom interactions NBONDS: found 8892 intra-atom interactions NBONDS: found 8860 intra-atom interactions NBONDS: found 8796 intra-atom interactions NBONDS: found 8774 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8367.245 E(kin)=2427.698 temperature=1203.026 | | Etotal =5939.548 grad(E)=120.880 E(BOND)=854.916 E(ANGL)=1335.446 | | E(DIHE)=0.000 E(IMPR)=501.777 E(VDW )=1332.263 E(CDIH)=44.574 | | E(NOE )=1561.996 E(PLAN)=308.576 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04611 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8721 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8517.246 E(kin)=2427.698 temperature=1203.026 | | Etotal =6089.549 grad(E)=120.874 E(BOND)=854.916 E(ANGL)=1335.446 | | E(DIHE)=0.000 E(IMPR)=501.777 E(VDW )=1482.264 E(CDIH)=44.574 | | E(NOE )=1561.996 E(PLAN)=308.576 | ------------------------------------------------------------------------------- NBONDS: found 8690 intra-atom interactions NBONDS: found 8660 intra-atom interactions NBONDS: found 8648 intra-atom interactions NBONDS: found 8583 intra-atom interactions NBONDS: found 8578 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8284.288 E(kin)=2181.479 temperature=1081.014 | | Etotal =6102.809 grad(E)=123.328 E(BOND)=911.266 E(ANGL)=1353.429 | | E(DIHE)=0.000 E(IMPR)=530.211 E(VDW )=1330.418 E(CDIH)=30.653 | | E(NOE )=1653.870 E(PLAN)=292.961 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982740 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8530 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8433.355 E(kin)=2181.479 temperature=1081.014 | | Etotal =6251.876 grad(E)=123.340 E(BOND)=911.266 E(ANGL)=1353.429 | | E(DIHE)=0.000 E(IMPR)=530.211 E(VDW )=1479.485 E(CDIH)=30.653 | | E(NOE )=1653.870 E(PLAN)=292.961 | ------------------------------------------------------------------------------- NBONDS: found 8542 intra-atom interactions NBONDS: found 8549 intra-atom interactions NBONDS: found 8496 intra-atom interactions NBONDS: found 8401 intra-atom interactions NBONDS: found 8360 intra-atom interactions NBONDS: found 8355 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7884.086 E(kin)=2228.398 temperature=1104.265 | | Etotal =5655.687 grad(E)=113.008 E(BOND)=819.532 E(ANGL)=1135.055 | | E(DIHE)=0.000 E(IMPR)=384.879 E(VDW )=1264.135 E(CDIH)=57.397 | | E(NOE )=1754.792 E(PLAN)=239.898 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05168 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8310 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8025.634 E(kin)=2228.398 temperature=1104.265 | | Etotal =5797.236 grad(E)=113.005 E(BOND)=819.532 E(ANGL)=1135.055 | | E(DIHE)=0.000 E(IMPR)=384.879 E(VDW )=1405.683 E(CDIH)=57.397 | | E(NOE )=1754.792 E(PLAN)=239.898 | ------------------------------------------------------------------------------- NBONDS: found 8260 intra-atom interactions NBONDS: found 8228 intra-atom interactions NBONDS: found 8231 intra-atom interactions NBONDS: found 8194 intra-atom interactions NBONDS: found 8140 intra-atom interactions NBONDS: found 8114 intra-atom interactions NBONDS: found 8130 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7379.510 E(kin)=2082.510 temperature=1031.971 | | Etotal =5297.000 grad(E)=107.650 E(BOND)=753.203 E(ANGL)=1069.256 | | E(DIHE)=0.000 E(IMPR)=284.301 E(VDW )=1156.191 E(CDIH)=32.319 | | E(NOE )=1829.993 E(PLAN)=171.738 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03197 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8128 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7508.657 E(kin)=2082.510 temperature=1031.971 | | Etotal =5426.147 grad(E)=107.665 E(BOND)=753.203 E(ANGL)=1069.256 | | E(DIHE)=0.000 E(IMPR)=284.301 E(VDW )=1285.338 E(CDIH)=32.319 | | E(NOE )=1829.993 E(PLAN)=171.738 | ------------------------------------------------------------------------------- NBONDS: found 8067 intra-atom interactions NBONDS: found 8025 intra-atom interactions NBONDS: found 7979 intra-atom interactions NBONDS: found 7969 intra-atom interactions NBONDS: found 7978 intra-atom interactions NBONDS: found 7955 intra-atom interactions NBONDS: found 7927 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7234.710 E(kin)=1915.571 temperature=949.246 | | Etotal =5319.138 grad(E)=101.418 E(BOND)=697.065 E(ANGL)=956.270 | | E(DIHE)=0.000 E(IMPR)=385.570 E(VDW )=886.313 E(CDIH)=18.701 | | E(NOE )=2286.899 E(PLAN)=88.321 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999206 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7910 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7331.015 E(kin)=1915.571 temperature=949.246 | | Etotal =5415.443 grad(E)=101.431 E(BOND)=697.065 E(ANGL)=956.270 | | E(DIHE)=0.000 E(IMPR)=385.570 E(VDW )=982.618 E(CDIH)=18.701 | | E(NOE )=2286.899 E(PLAN)=88.321 | ------------------------------------------------------------------------------- NBONDS: found 7882 intra-atom interactions NBONDS: found 7908 intra-atom interactions NBONDS: found 7915 intra-atom interactions NBONDS: found 7912 intra-atom interactions NBONDS: found 7926 intra-atom interactions NBONDS: found 7921 intra-atom interactions NBONDS: found 7909 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7181.429 E(kin)=2081.136 temperature=1031.290 | | Etotal =5100.293 grad(E)=102.938 E(BOND)=683.544 E(ANGL)=887.561 | | E(DIHE)=0.000 E(IMPR)=350.039 E(VDW )=755.790 E(CDIH)=30.644 | | E(NOE )=2353.719 E(PLAN)=38.997 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.14588 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7890 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7262.646 E(kin)=2081.136 temperature=1031.290 | | Etotal =5181.510 grad(E)=102.931 E(BOND)=683.544 E(ANGL)=887.561 | | E(DIHE)=0.000 E(IMPR)=350.039 E(VDW )=837.006 E(CDIH)=30.644 | | E(NOE )=2353.719 E(PLAN)=38.997 | ------------------------------------------------------------------------------- NBONDS: found 7905 intra-atom interactions NBONDS: found 7892 intra-atom interactions NBONDS: found 7865 intra-atom interactions NBONDS: found 7823 intra-atom interactions NBONDS: found 7768 intra-atom interactions NBONDS: found 7704 intra-atom interactions NBONDS: found 7657 intra-atom interactions NBONDS: found 7607 intra-atom interactions NBONDS: found 7540 intra-atom interactions NBONDS: found 7494 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4699.454 E(kin)=2184.157 temperature=1082.342 | | Etotal =2515.296 grad(E)=75.743 E(BOND)=388.049 E(ANGL)=719.333 | | E(DIHE)=0.000 E(IMPR)=213.222 E(VDW )=158.352 E(CDIH)=4.729 | | E(NOE )=1005.420 E(PLAN)=26.190 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.27334 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7469 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4712.338 E(kin)=2184.157 temperature=1082.342 | | Etotal =2528.181 grad(E)=75.755 E(BOND)=388.049 E(ANGL)=719.333 | | E(DIHE)=0.000 E(IMPR)=213.222 E(VDW )=171.237 E(CDIH)=4.729 | | E(NOE )=1005.420 E(PLAN)=26.190 | ------------------------------------------------------------------------------- NBONDS: found 7455 intra-atom interactions NBONDS: found 7406 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7387 intra-atom interactions NBONDS: found 7412 intra-atom interactions NBONDS: found 7388 intra-atom interactions NBONDS: found 7397 intra-atom interactions NBONDS: found 7380 intra-atom interactions NBONDS: found 7351 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3231.865 E(kin)=1755.926 temperature=870.135 | | Etotal =1475.939 grad(E)=62.813 E(BOND)=247.024 E(ANGL)=498.221 | | E(DIHE)=0.000 E(IMPR)=160.396 E(VDW )=130.821 E(CDIH)=3.520 | | E(NOE )=410.810 E(PLAN)=25.148 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.08767 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7335 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3241.842 E(kin)=1755.926 temperature=870.135 | | Etotal =1485.917 grad(E)=62.802 E(BOND)=247.024 E(ANGL)=498.221 | | E(DIHE)=0.000 E(IMPR)=160.396 E(VDW )=140.798 E(CDIH)=3.520 | | E(NOE )=410.810 E(PLAN)=25.148 | ------------------------------------------------------------------------------- NBONDS: found 7293 intra-atom interactions NBONDS: found 7258 intra-atom interactions NBONDS: found 7244 intra-atom interactions NBONDS: found 7241 intra-atom interactions NBONDS: found 7262 intra-atom interactions NBONDS: found 7277 intra-atom interactions NBONDS: found 7253 intra-atom interactions NBONDS: found 7286 intra-atom interactions NBONDS: found 7284 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2883.561 E(kin)=1505.087 temperature=745.834 | | Etotal =1378.474 grad(E)=58.893 E(BOND)=239.572 E(ANGL)=469.092 | | E(DIHE)=0.000 E(IMPR)=125.618 E(VDW )=138.677 E(CDIH)=6.851 | | E(NOE )=367.826 E(PLAN)=30.838 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994445 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7277 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2894.140 E(kin)=1505.087 temperature=745.834 | | Etotal =1389.053 grad(E)=58.900 E(BOND)=239.572 E(ANGL)=469.092 | | E(DIHE)=0.000 E(IMPR)=125.618 E(VDW )=149.256 E(CDIH)=6.851 | | E(NOE )=367.826 E(PLAN)=30.838 | ------------------------------------------------------------------------------- NBONDS: found 7318 intra-atom interactions NBONDS: found 7310 intra-atom interactions NBONDS: found 7281 intra-atom interactions NBONDS: found 7265 intra-atom interactions NBONDS: found 7256 intra-atom interactions NBONDS: found 7240 intra-atom interactions NBONDS: found 7203 intra-atom interactions NBONDS: found 7152 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2865.237 E(kin)=1392.598 temperature=690.091 | | Etotal =1472.640 grad(E)=62.467 E(BOND)=237.934 E(ANGL)=519.967 | | E(DIHE)=0.000 E(IMPR)=147.852 E(VDW )=114.890 E(CDIH)=3.111 | | E(NOE )=404.656 E(PLAN)=44.229 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985844 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7146 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2873.414 E(kin)=1392.598 temperature=690.091 | | Etotal =1480.816 grad(E)=62.466 E(BOND)=237.934 E(ANGL)=519.967 | | E(DIHE)=0.000 E(IMPR)=147.852 E(VDW )=123.066 E(CDIH)=3.111 | | E(NOE )=404.656 E(PLAN)=44.229 | ------------------------------------------------------------------------------- NBONDS: found 7144 intra-atom interactions NBONDS: found 7136 intra-atom interactions NBONDS: found 7139 intra-atom interactions NBONDS: found 7163 intra-atom interactions NBONDS: found 7220 intra-atom interactions NBONDS: found 7298 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2556.873 E(kin)=1267.076 temperature=627.889 | | Etotal =1289.797 grad(E)=57.651 E(BOND)=220.565 E(ANGL)=425.427 | | E(DIHE)=0.000 E(IMPR)=106.244 E(VDW )=167.688 E(CDIH)=18.889 | | E(NOE )=314.718 E(PLAN)=36.267 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965983 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7333 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2570.103 E(kin)=1267.076 temperature=627.889 | | Etotal =1303.027 grad(E)=57.655 E(BOND)=220.565 E(ANGL)=425.427 | | E(DIHE)=0.000 E(IMPR)=106.244 E(VDW )=180.917 E(CDIH)=18.889 | | E(NOE )=314.718 E(PLAN)=36.267 | ------------------------------------------------------------------------------- NBONDS: found 7399 intra-atom interactions NBONDS: found 7422 intra-atom interactions NBONDS: found 7465 intra-atom interactions NBONDS: found 7445 intra-atom interactions NBONDS: found 7421 intra-atom interactions NBONDS: found 7405 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2563.731 E(kin)=1256.278 temperature=622.538 | | Etotal =1307.453 grad(E)=58.331 E(BOND)=211.528 E(ANGL)=499.116 | | E(DIHE)=0.000 E(IMPR)=122.344 E(VDW )=145.752 E(CDIH)=8.418 | | E(NOE )=297.053 E(PLAN)=23.241 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03756 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7401 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2574.451 E(kin)=1256.278 temperature=622.538 | | Etotal =1318.173 grad(E)=58.347 E(BOND)=211.528 E(ANGL)=499.116 | | E(DIHE)=0.000 E(IMPR)=122.344 E(VDW )=156.472 E(CDIH)=8.418 | | E(NOE )=297.053 E(PLAN)=23.241 | ------------------------------------------------------------------------------- NBONDS: found 7361 intra-atom interactions NBONDS: found 7358 intra-atom interactions NBONDS: found 7352 intra-atom interactions NBONDS: found 7296 intra-atom interactions NBONDS: found 7299 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2241.921 E(kin)=1113.347 temperature=551.710 | | Etotal =1128.574 grad(E)=54.402 E(BOND)=180.911 E(ANGL)=435.407 | | E(DIHE)=0.000 E(IMPR)=129.554 E(VDW )=152.328 E(CDIH)=8.601 | | E(NOE )=204.431 E(PLAN)=17.343 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00311 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7287 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2253.097 E(kin)=1113.347 temperature=551.710 | | Etotal =1139.750 grad(E)=54.407 E(BOND)=180.911 E(ANGL)=435.407 | | E(DIHE)=0.000 E(IMPR)=129.554 E(VDW )=163.504 E(CDIH)=8.601 | | E(NOE )=204.431 E(PLAN)=17.343 | ------------------------------------------------------------------------------- NBONDS: found 7302 intra-atom interactions NBONDS: found 7300 intra-atom interactions NBONDS: found 7316 intra-atom interactions NBONDS: found 7282 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2164.777 E(kin)=998.167 temperature=494.634 | | Etotal =1166.611 grad(E)=54.598 E(BOND)=199.898 E(ANGL)=408.135 | | E(DIHE)=0.000 E(IMPR)=110.350 E(VDW )=156.423 E(CDIH)=3.364 | | E(NOE )=260.167 E(PLAN)=28.274 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.989267 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7261 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2175.860 E(kin)=998.167 temperature=494.634 | | Etotal =1177.693 grad(E)=54.610 E(BOND)=199.898 E(ANGL)=408.135 | | E(DIHE)=0.000 E(IMPR)=110.350 E(VDW )=167.506 E(CDIH)=3.364 | | E(NOE )=260.167 E(PLAN)=28.274 | ------------------------------------------------------------------------------- NBONDS: found 7250 intra-atom interactions NBONDS: found 7215 intra-atom interactions NBONDS: found 7196 intra-atom interactions NBONDS: found 7189 intra-atom interactions NBONDS: found 7202 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2022.710 E(kin)=935.354 temperature=463.507 | | Etotal =1087.356 grad(E)=51.573 E(BOND)=182.942 E(ANGL)=391.018 | | E(DIHE)=0.000 E(IMPR)=113.524 E(VDW )=123.661 E(CDIH)=1.984 | | E(NOE )=250.812 E(PLAN)=23.415 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03002 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7180 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2031.450 E(kin)=935.354 temperature=463.507 | | Etotal =1096.096 grad(E)=51.570 E(BOND)=182.942 E(ANGL)=391.018 | | E(DIHE)=0.000 E(IMPR)=113.524 E(VDW )=132.401 E(CDIH)=1.984 | | E(NOE )=250.812 E(PLAN)=23.415 | ------------------------------------------------------------------------------- NBONDS: found 7178 intra-atom interactions NBONDS: found 7177 intra-atom interactions NBONDS: found 7195 intra-atom interactions NBONDS: found 7207 intra-atom interactions NBONDS: found 7216 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1825.729 E(kin)=806.904 temperature=399.855 | | Etotal =1018.825 grad(E)=49.607 E(BOND)=164.988 E(ANGL)=365.195 | | E(DIHE)=0.000 E(IMPR)=92.029 E(VDW )=140.764 E(CDIH)=5.843 | | E(NOE )=220.974 E(PLAN)=29.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999637 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7224 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1836.453 E(kin)=806.904 temperature=399.855 | | Etotal =1029.549 grad(E)=49.608 E(BOND)=164.988 E(ANGL)=365.195 | | E(DIHE)=0.000 E(IMPR)=92.029 E(VDW )=151.488 E(CDIH)=5.843 | | E(NOE )=220.974 E(PLAN)=29.031 | ------------------------------------------------------------------------------- NBONDS: found 7276 intra-atom interactions NBONDS: found 7263 intra-atom interactions NBONDS: found 7286 intra-atom interactions NBONDS: found 7258 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1656.048 E(kin)=731.361 temperature=362.420 | | Etotal =924.687 grad(E)=45.801 E(BOND)=145.010 E(ANGL)=331.538 | | E(DIHE)=0.000 E(IMPR)=101.832 E(VDW )=151.600 E(CDIH)=1.907 | | E(NOE )=176.796 E(PLAN)=16.004 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03549 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7251 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1666.551 E(kin)=731.361 temperature=362.420 | | Etotal =935.190 grad(E)=45.813 E(BOND)=145.010 E(ANGL)=331.538 | | E(DIHE)=0.000 E(IMPR)=101.832 E(VDW )=162.103 E(CDIH)=1.907 | | E(NOE )=176.796 E(PLAN)=16.004 | ------------------------------------------------------------------------------- NBONDS: found 7217 intra-atom interactions NBONDS: found 7195 intra-atom interactions NBONDS: found 7195 intra-atom interactions NBONDS: found 7190 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1422.005 E(kin)=613.463 temperature=303.997 | | Etotal =808.542 grad(E)=41.893 E(BOND)=120.053 E(ANGL)=305.065 | | E(DIHE)=0.000 E(IMPR)=87.201 E(VDW )=141.435 E(CDIH)=3.433 | | E(NOE )=138.117 E(PLAN)=13.239 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01332 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =454.822 grad(E)=10.281 E(BOND)=18.634 E(ANGL)=136.611 | | E(DIHE)=0.000 E(IMPR)=34.837 E(VDW )=137.969 E(CDIH)=2.744 | | E(NOE )=109.766 E(PLAN)=14.261 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =400.627 grad(E)=5.352 E(BOND)=14.195 E(ANGL)=114.435 | | E(DIHE)=0.000 E(IMPR)=22.573 E(VDW )=137.773 E(CDIH)=2.532 | | E(NOE )=94.361 E(PLAN)=14.757 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =377.507 grad(E)=4.621 E(BOND)=11.655 E(ANGL)=107.727 | | E(DIHE)=0.000 E(IMPR)=17.959 E(VDW )=134.446 E(CDIH)=1.806 | | E(NOE )=89.322 E(PLAN)=14.593 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =361.144 grad(E)=3.442 E(BOND)=10.381 E(ANGL)=102.321 | | E(DIHE)=0.000 E(IMPR)=15.835 E(VDW )=130.778 E(CDIH)=1.528 | | E(NOE )=85.920 E(PLAN)=14.382 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =351.045 grad(E)=2.868 E(BOND)=9.531 E(ANGL)=98.162 | | E(DIHE)=0.000 E(IMPR)=14.965 E(VDW )=130.346 E(CDIH)=1.404 | | E(NOE )=82.722 E(PLAN)=13.914 | ------------------------------------------------------------------------------- NBONDS: found 7178 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =342.580 grad(E)=2.069 E(BOND)=8.909 E(ANGL)=95.012 | | E(DIHE)=0.000 E(IMPR)=14.205 E(VDW )=130.394 E(CDIH)=1.230 | | E(NOE )=79.105 E(PLAN)=13.724 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =335.724 grad(E)=2.473 E(BOND)=8.491 E(ANGL)=91.947 | | E(DIHE)=0.000 E(IMPR)=13.283 E(VDW )=131.462 E(CDIH)=1.050 | | E(NOE )=75.403 E(PLAN)=14.089 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =329.863 grad(E)=2.631 E(BOND)=8.250 E(ANGL)=89.579 | | E(DIHE)=0.000 E(IMPR)=12.734 E(VDW )=130.719 E(CDIH)=1.041 | | E(NOE )=73.384 E(PLAN)=14.156 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =325.189 grad(E)=2.621 E(BOND)=8.004 E(ANGL)=88.812 | | E(DIHE)=0.000 E(IMPR)=12.241 E(VDW )=129.795 E(CDIH)=0.936 | | E(NOE )=71.238 E(PLAN)=14.163 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =319.940 grad(E)=2.104 E(BOND)=7.823 E(ANGL)=87.546 | | E(DIHE)=0.000 E(IMPR)=11.835 E(VDW )=128.077 E(CDIH)=0.816 | | E(NOE )=69.794 E(PLAN)=14.049 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =316.174 grad(E)=1.763 E(BOND)=7.578 E(ANGL)=86.651 | | E(DIHE)=0.000 E(IMPR)=11.603 E(VDW )=127.468 E(CDIH)=1.099 | | E(NOE )=68.147 E(PLAN)=13.629 | ------------------------------------------------------------------------------- NBONDS: found 7172 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =312.995 grad(E)=1.804 E(BOND)=7.231 E(ANGL)=86.847 | | E(DIHE)=0.000 E(IMPR)=11.307 E(VDW )=125.990 E(CDIH)=1.067 | | E(NOE )=67.310 E(PLAN)=13.244 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =310.384 grad(E)=1.448 E(BOND)=7.166 E(ANGL)=85.749 | | E(DIHE)=0.000 E(IMPR)=10.886 E(VDW )=124.840 E(CDIH)=0.983 | | E(NOE )=67.855 E(PLAN)=12.906 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =308.369 grad(E)=1.072 E(BOND)=6.821 E(ANGL)=84.476 | | E(DIHE)=0.000 E(IMPR)=10.772 E(VDW )=124.326 E(CDIH)=0.916 | | E(NOE )=68.593 E(PLAN)=12.466 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =306.837 grad(E)=1.134 E(BOND)=6.747 E(ANGL)=83.899 | | E(DIHE)=0.000 E(IMPR)=10.666 E(VDW )=124.301 E(CDIH)=0.888 | | E(NOE )=68.180 E(PLAN)=12.156 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =305.432 grad(E)=1.442 E(BOND)=6.664 E(ANGL)=84.033 | | E(DIHE)=0.000 E(IMPR)=10.390 E(VDW )=124.085 E(CDIH)=0.818 | | E(NOE )=67.518 E(PLAN)=11.925 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =304.130 grad(E)=1.097 E(BOND)=6.621 E(ANGL)=83.603 | | E(DIHE)=0.000 E(IMPR)=10.273 E(VDW )=123.562 E(CDIH)=0.922 | | E(NOE )=67.494 E(PLAN)=11.654 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =303.038 grad(E)=0.904 E(BOND)=6.501 E(ANGL)=83.614 | | E(DIHE)=0.000 E(IMPR)=10.382 E(VDW )=123.303 E(CDIH)=1.038 | | E(NOE )=66.792 E(PLAN)=11.409 | ------------------------------------------------------------------------------- NBONDS: found 7184 intra-atom interactions --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =302.202 grad(E)=0.889 E(BOND)=6.440 E(ANGL)=83.776 | | E(DIHE)=0.000 E(IMPR)=10.441 E(VDW )=123.374 E(CDIH)=1.135 | | E(NOE )=65.829 E(PLAN)=11.207 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =301.358 grad(E)=0.707 E(BOND)=6.345 E(ANGL)=83.615 | | E(DIHE)=0.000 E(IMPR)=10.370 E(VDW )=124.012 E(CDIH)=1.124 | | E(NOE )=64.775 E(PLAN)=11.115 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =300.513 grad(E)=0.894 E(BOND)=6.346 E(ANGL)=83.083 | | E(DIHE)=0.000 E(IMPR)=10.440 E(VDW )=124.542 E(CDIH)=1.009 | | E(NOE )=64.087 E(PLAN)=11.006 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =299.689 grad(E)=1.083 E(BOND)=6.399 E(ANGL)=82.673 | | E(DIHE)=0.000 E(IMPR)=10.317 E(VDW )=124.306 E(CDIH)=0.962 | | E(NOE )=64.045 E(PLAN)=10.986 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =299.039 grad(E)=0.781 E(BOND)=6.370 E(ANGL)=82.528 | | E(DIHE)=0.000 E(IMPR)=10.263 E(VDW )=123.768 E(CDIH)=0.948 | | E(NOE )=64.186 E(PLAN)=10.975 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =298.507 grad(E)=0.450 E(BOND)=6.298 E(ANGL)=82.042 | | E(DIHE)=0.000 E(IMPR)=10.144 E(VDW )=123.987 E(CDIH)=1.014 | | E(NOE )=64.016 E(PLAN)=11.005 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.198259E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.643 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.642821 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.302 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.302042 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.690 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.310 E(NOE)= 9.637 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.375 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.375 E(NOE)= 14.072 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.213 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.213 E(NOE)= 4.534 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 3 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 3 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.262647E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 3.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.143 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.143201 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 6.29757, angle 82.0422, dihedral 0, improper 10.1442, NOE 64.0165, c-dihedral 1.01445, planar 11.0051, VdW 123.987, total 298.507 RMSD: bond 1.982593E-03, angle 0.642821, dihedral 0, improper 0.302042, NOE 2.626466E-02, c-dihedral 0.143201 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 3, c-dihedral 0 Handedness 1, enantiomer discrimination 8653.55:23129.6 X-PLOR> X-PLOR>write coordinates output=dgsa.pdb end ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dgsa.pdb opened. X-PLOR> X-PLOR>stop CSTACK: size= 200000 used= 227 current= 0 HEAP: maximum use= 113125 current use= 0 X-PLOR: total CPU time= 497.5580 s X-PLOR: entry time at 19:53:04 16-Aug-96 X-PLOR: exit time at 20:01:28 16-Aug-96