X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 20:24:30 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=11233.9481506348 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 20:23:51 created by user: COOR>ATOM 1 P GUA 1 14.312 5.809 5.910 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.713 4.274 8.452 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 = 2.4259 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7036 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2998 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2768 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1742 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 = 2.5720 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1206 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1052 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0660 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0092 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8093 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4179 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3902 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4064 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2431 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7806 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8664 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9086 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4655 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4953 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 14724 intra-atom interactions NBONDS: found 14806 intra-atom interactions NBONDS: found 14919 intra-atom interactions NBONDS: found 15013 intra-atom interactions NBONDS: found 15227 intra-atom interactions NBONDS: found 15429 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =115564.917 grad(E)=400.080 E(BOND)=16947.158 E(VDW )=9529.038 | | E(CDIH)=4292.422 E(NOE )=84230.395 E(PLAN)=565.905 | ------------------------------------------------------------------------------- NBONDS: found 15497 intra-atom interactions NBONDS: found 15575 intra-atom interactions NBONDS: found 15705 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =67025.675 grad(E)=179.425 E(BOND)=4603.804 E(VDW )=7798.057 | | E(CDIH)=3206.942 E(NOE )=50993.244 E(PLAN)=423.628 | ------------------------------------------------------------------------------- NBONDS: found 15748 intra-atom interactions NBONDS: found 15789 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =48999.604 grad(E)=162.458 E(BOND)=3173.377 E(VDW )=5518.840 | | E(CDIH)=2572.493 E(NOE )=37446.884 E(PLAN)=288.009 | ------------------------------------------------------------------------------- NBONDS: found 15743 intra-atom interactions NBONDS: found 15750 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =39422.099 grad(E)=108.253 E(BOND)=1846.526 E(VDW )=3511.501 | | E(CDIH)=2436.030 E(NOE )=31427.484 E(PLAN)=200.558 | ------------------------------------------------------------------------------- NBONDS: found 15638 intra-atom interactions NBONDS: found 15509 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =33579.944 grad(E)=71.113 E(BOND)=1255.702 E(VDW )=2663.106 | | E(CDIH)=2181.769 E(NOE )=27272.789 E(PLAN)=206.577 | ------------------------------------------------------------------------------- NBONDS: found 15414 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =28270.102 grad(E)=69.888 E(BOND)=1151.915 E(VDW )=2400.961 | | E(CDIH)=2105.494 E(NOE )=22327.282 E(PLAN)=284.450 | ------------------------------------------------------------------------------- NBONDS: found 15323 intra-atom interactions NBONDS: found 15220 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =24417.891 grad(E)=51.046 E(BOND)=739.038 E(VDW )=2183.574 | | E(CDIH)=1882.673 E(NOE )=19325.134 E(PLAN)=287.471 | ------------------------------------------------------------------------------- NBONDS: found 15056 intra-atom interactions NBONDS: found 14822 intra-atom interactions NBONDS: found 15099 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =22585.323 grad(E)=57.582 E(BOND)=642.285 E(VDW )=2098.821 | | E(CDIH)=1966.752 E(NOE )=17600.239 E(PLAN)=277.227 | ------------------------------------------------------------------------------- NBONDS: found 15002 intra-atom interactions NBONDS: found 15101 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =20770.240 grad(E)=51.828 E(BOND)=599.124 E(VDW )=1786.506 | | E(CDIH)=1753.767 E(NOE )=16378.245 E(PLAN)=252.598 | ------------------------------------------------------------------------------- NBONDS: found 15066 intra-atom interactions NBONDS: found 15021 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =18983.515 grad(E)=44.867 E(BOND)=546.273 E(VDW )=1300.599 | | E(CDIH)=1526.062 E(NOE )=15395.825 E(PLAN)=214.756 | ------------------------------------------------------------------------------- NBONDS: found 14993 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =17705.646 grad(E)=48.138 E(BOND)=463.094 E(VDW )=972.969 | | E(CDIH)=1365.804 E(NOE )=14725.571 E(PLAN)=178.208 | ------------------------------------------------------------------------------- NBONDS: found 14969 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =16944.789 grad(E)=27.666 E(BOND)=308.490 E(VDW )=850.358 | | E(CDIH)=1582.542 E(NOE )=14038.486 E(PLAN)=164.913 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =16660.638 grad(E)=28.949 E(BOND)=313.065 E(VDW )=852.095 | | E(CDIH)=1280.659 E(NOE )=14049.766 E(PLAN)=165.053 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =16660.168 grad(E)=28.915 E(BOND)=312.955 E(VDW )=852.057 | | E(CDIH)=1280.588 E(NOE )=14049.518 E(PLAN)=165.050 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16965.102 grad(E)=29.077 E(BOND)=312.954 E(VDW )=852.057 | | E(CDIH)=1585.525 E(NOE )=14049.516 E(PLAN)=165.050 | ------------------------------------------------------------------------------- %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 14877 intra-atom interactions NBONDS: found 14859 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =113573.072 grad(E)=362.709 E(BOND)=13319.529 E(ANGL)=75983.711 | | E(VDW )=2334.044 E(CDIH)=3077.462 E(NOE )=18480.953 E(PLAN)=377.372 | ------------------------------------------------------------------------------- NBONDS: found 14778 intra-atom interactions NBONDS: found 14749 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =77085.170 grad(E)=210.966 E(BOND)=4980.992 E(ANGL)=41229.755 | | E(VDW )=2897.716 E(CDIH)=3775.959 E(NOE )=23791.951 E(PLAN)=408.797 | ------------------------------------------------------------------------------- NBONDS: found 14770 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =63549.585 grad(E)=117.602 E(BOND)=3221.920 E(ANGL)=28728.191 | | E(VDW )=2964.652 E(CDIH)=4021.415 E(NOE )=24183.934 E(PLAN)=429.474 | ------------------------------------------------------------------------------- NBONDS: found 14730 intra-atom interactions NBONDS: found 14709 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =56509.750 grad(E)=99.464 E(BOND)=2624.739 E(ANGL)=24124.597 | | E(VDW )=2593.843 E(CDIH)=4130.707 E(NOE )=22621.791 E(PLAN)=414.073 | ------------------------------------------------------------------------------- NBONDS: found 14636 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =52346.244 grad(E)=77.910 E(BOND)=2429.966 E(ANGL)=21991.450 | | E(VDW )=2316.552 E(CDIH)=4147.840 E(NOE )=21036.153 E(PLAN)=424.283 | ------------------------------------------------------------------------------- NBONDS: found 14528 intra-atom interactions NBONDS: found 14441 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =49250.209 grad(E)=63.839 E(BOND)=2059.982 E(ANGL)=19783.601 | | E(VDW )=2383.985 E(CDIH)=4162.981 E(NOE )=20402.084 E(PLAN)=457.577 | ------------------------------------------------------------------------------- NBONDS: found 14445 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =45337.883 grad(E)=78.664 E(BOND)=1970.970 E(ANGL)=16632.964 | | E(VDW )=2308.035 E(CDIH)=4074.740 E(NOE )=19855.867 E(PLAN)=495.307 | ------------------------------------------------------------------------------- NBONDS: found 14411 intra-atom interactions NBONDS: found 14392 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =42475.942 grad(E)=57.958 E(BOND)=1838.405 E(ANGL)=14907.874 | | E(VDW )=2170.181 E(CDIH)=3898.136 E(NOE )=19139.494 E(PLAN)=521.851 | ------------------------------------------------------------------------------- NBONDS: found 14375 intra-atom interactions NBONDS: found 14311 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =40414.392 grad(E)=67.133 E(BOND)=1875.670 E(ANGL)=13504.927 | | E(VDW )=2121.603 E(CDIH)=3815.569 E(NOE )=18560.378 E(PLAN)=536.245 | ------------------------------------------------------------------------------- NBONDS: found 14264 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38500.916 grad(E)=53.322 E(BOND)=1677.666 E(ANGL)=12569.983 | | E(VDW )=2054.694 E(CDIH)=3788.531 E(NOE )=17885.267 E(PLAN)=524.776 | ------------------------------------------------------------------------------- NBONDS: found 14222 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =37249.281 grad(E)=46.804 E(BOND)=1575.430 E(ANGL)=11819.775 | | E(VDW )=1997.633 E(CDIH)=3799.547 E(NOE )=17537.003 E(PLAN)=519.893 | ------------------------------------------------------------------------------- NBONDS: found 14194 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =36263.784 grad(E)=40.954 E(BOND)=1503.100 E(ANGL)=11381.941 | | E(VDW )=1917.995 E(CDIH)=3765.714 E(NOE )=17171.986 E(PLAN)=523.048 | ------------------------------------------------------------------------------- NBONDS: found 14139 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =35415.642 grad(E)=41.721 E(BOND)=1482.383 E(ANGL)=10994.134 | | E(VDW )=1749.290 E(CDIH)=3676.191 E(NOE )=16974.502 E(PLAN)=539.143 | ------------------------------------------------------------------------------- NBONDS: found 14066 intra-atom interactions NBONDS: found 13997 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =34213.105 grad(E)=50.904 E(BOND)=1408.622 E(ANGL)=10519.961 | | E(VDW )=1525.817 E(CDIH)=3490.408 E(NOE )=16695.843 E(PLAN)=572.453 | ------------------------------------------------------------------------------- NBONDS: found 13958 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =33384.989 grad(E)=34.690 E(BOND)=1360.556 E(ANGL)=10268.692 | | E(VDW )=1426.310 E(CDIH)=3391.962 E(NOE )=16344.984 E(PLAN)=592.484 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =32726.792 grad(E)=34.262 E(BOND)=1339.713 E(ANGL)=9933.784 | | E(VDW )=1379.980 E(CDIH)=3360.440 E(NOE )=16118.729 E(PLAN)=594.146 | ------------------------------------------------------------------------------- NBONDS: found 13894 intra-atom interactions NBONDS: found 13879 intra-atom interactions NBONDS: found 13857 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =31564.722 grad(E)=42.332 E(BOND)=1406.113 E(ANGL)=8891.521 | | E(VDW )=1341.863 E(CDIH)=3373.248 E(NOE )=15944.411 E(PLAN)=607.566 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =30705.717 grad(E)=32.750 E(BOND)=1340.347 E(ANGL)=8337.244 | | E(VDW )=1285.257 E(CDIH)=3346.592 E(NOE )=15776.587 E(PLAN)=619.691 | ------------------------------------------------------------------------------- NBONDS: found 13839 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =30295.831 grad(E)=27.230 E(BOND)=1286.341 E(ANGL)=8161.149 | | E(VDW )=1208.820 E(CDIH)=3336.244 E(NOE )=15682.385 E(PLAN)=620.893 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =30061.143 grad(E)=18.051 E(BOND)=1261.381 E(ANGL)=8024.570 | | E(VDW )=1193.666 E(CDIH)=3362.414 E(NOE )=15604.714 E(PLAN)=614.398 | ------------------------------------------------------------------------------- NBONDS: found 13836 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =29828.392 grad(E)=17.610 E(BOND)=1258.663 E(ANGL)=7916.669 | | E(VDW )=1157.395 E(CDIH)=3348.505 E(NOE )=15535.674 E(PLAN)=611.488 | ------------------------------------------------------------------------------- NBONDS: found 13846 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =29551.628 grad(E)=19.754 E(BOND)=1231.963 E(ANGL)=7824.788 | | E(VDW )=1067.600 E(CDIH)=3326.457 E(NOE )=15495.883 E(PLAN)=604.937 | ------------------------------------------------------------------------------- --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =29319.193 grad(E)=20.442 E(BOND)=1212.029 E(ANGL)=7714.546 | | E(VDW )=1040.985 E(CDIH)=3322.546 E(NOE )=15435.150 E(PLAN)=593.936 | ------------------------------------------------------------------------------- NBONDS: found 13836 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =29076.095 grad(E)=19.411 E(BOND)=1184.035 E(ANGL)=7639.145 | | E(VDW )=1069.847 E(CDIH)=3313.424 E(NOE )=15289.841 E(PLAN)=579.802 | ------------------------------------------------------------------------------- NBONDS: found 13748 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =28825.748 grad(E)=20.557 E(BOND)=1151.823 E(ANGL)=7631.567 | | E(VDW )=1092.793 E(CDIH)=3277.533 E(NOE )=15109.849 E(PLAN)=562.183 | ------------------------------------------------------------------------------- NBONDS: found 13662 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =28576.300 grad(E)=28.370 E(BOND)=1121.106 E(ANGL)=7564.271 | | E(VDW )=1130.480 E(CDIH)=3260.848 E(NOE )=14973.951 E(PLAN)=525.645 | ------------------------------------------------------------------------------- NBONDS: found 13567 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =28128.884 grad(E)=26.670 E(BOND)=1114.694 E(ANGL)=7377.750 | | E(VDW )=1079.741 E(CDIH)=3261.434 E(NOE )=14822.236 E(PLAN)=473.029 | ------------------------------------------------------------------------------- NBONDS: found 13526 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =27830.361 grad(E)=19.530 E(BOND)=1053.269 E(ANGL)=7173.183 | | E(VDW )=1097.323 E(CDIH)=3272.364 E(NOE )=14787.454 E(PLAN)=446.768 | ------------------------------------------------------------------------------- NBONDS: found 13397 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =27423.525 grad(E)=24.725 E(BOND)=1066.150 E(ANGL)=6778.846 | | E(VDW )=1109.191 E(CDIH)=3267.035 E(NOE )=14775.844 E(PLAN)=426.459 | ------------------------------------------------------------------------------- NBONDS: found 13313 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =26940.478 grad(E)=24.084 E(BOND)=1011.412 E(ANGL)=6449.145 | | E(VDW )=1034.207 E(CDIH)=3222.823 E(NOE )=14808.149 E(PLAN)=414.742 | ------------------------------------------------------------------------------- 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= 150468505. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.14431 0.00929 -0.09605 ang. mom. [amu A/ps] : 38187.25402 122711.71323 -99910.14382 kin. ener. [Kcal/mol] : 2.43809 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 13257 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38104.311 E(kin)=5689.830 temperature=2819.550 | | Etotal =32414.481 grad(E)=79.087 E(BOND)=101.141 E(ANGL)=644.914 | | E(DIHE)=0.000 E(IMPR)=12188.504 E(VDW )=1034.207 E(CDIH)=3222.823 | | E(NOE )=14808.149 E(PLAN)=414.742 | ------------------------------------------------------------------------------- NBONDS: found 13254 intra-atom interactions NBONDS: found 13265 intra-atom interactions NBONDS: found 13167 intra-atom interactions NBONDS: found 13161 intra-atom interactions NBONDS: found 13164 intra-atom interactions NBONDS: found 13077 intra-atom interactions NBONDS: found 13052 intra-atom interactions NBONDS: found 13001 intra-atom interactions NBONDS: found 12985 intra-atom interactions NBONDS: found 12978 intra-atom interactions NBONDS: found 12902 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35214.772 E(kin)=7055.277 temperature=3496.186 | | Etotal =28159.495 grad(E)=71.113 E(BOND)=2603.751 E(ANGL)=5184.007 | | E(DIHE)=0.000 E(IMPR)=7622.486 E(VDW )=492.547 E(CDIH)=1986.145 | | E(NOE )=9894.220 E(PLAN)=376.340 | ------------------------------------------------------------------------------- NBONDS: found 12813 intra-atom interactions NBONDS: found 12672 intra-atom interactions NBONDS: found 12665 intra-atom interactions NBONDS: found 12643 intra-atom interactions NBONDS: found 12576 intra-atom interactions NBONDS: found 12566 intra-atom interactions NBONDS: found 12557 intra-atom interactions NBONDS: found 12559 intra-atom interactions NBONDS: found 12512 intra-atom interactions NBONDS: found 12446 intra-atom interactions NBONDS: found 12384 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32464.779 E(kin)=6349.898 temperature=3146.641 | | Etotal =26114.881 grad(E)=66.242 E(BOND)=2631.375 E(ANGL)=4955.659 | | E(DIHE)=0.000 E(IMPR)=6674.426 E(VDW )=536.901 E(CDIH)=1645.039 | | E(NOE )=9495.024 E(PLAN)=176.457 | ------------------------------------------------------------------------------- NBONDS: found 12407 intra-atom interactions NBONDS: found 12395 intra-atom interactions NBONDS: found 12357 intra-atom interactions NBONDS: found 12373 intra-atom interactions NBONDS: found 12319 intra-atom interactions NBONDS: found 12299 intra-atom interactions NBONDS: found 12259 intra-atom interactions NBONDS: found 12224 intra-atom interactions NBONDS: found 12207 intra-atom interactions NBONDS: found 12157 intra-atom interactions NBONDS: found 12149 intra-atom interactions NBONDS: found 12128 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31114.572 E(kin)=6579.779 temperature=3260.557 | | Etotal =24534.793 grad(E)=66.151 E(BOND)=2999.140 E(ANGL)=5160.914 | | E(DIHE)=0.000 E(IMPR)=5769.723 E(VDW )=382.384 E(CDIH)=1447.133 | | E(NOE )=8528.978 E(PLAN)=246.519 | ------------------------------------------------------------------------------- NBONDS: found 12128 intra-atom interactions NBONDS: found 12107 intra-atom interactions NBONDS: found 12098 intra-atom interactions NBONDS: found 12092 intra-atom interactions NBONDS: found 12055 intra-atom interactions NBONDS: found 11971 intra-atom interactions NBONDS: found 11907 intra-atom interactions NBONDS: found 11886 intra-atom interactions NBONDS: found 11904 intra-atom interactions NBONDS: found 11914 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29890.846 E(kin)=6225.552 temperature=3085.022 | | Etotal =23665.295 grad(E)=66.138 E(BOND)=2853.750 E(ANGL)=4750.915 | | E(DIHE)=0.000 E(IMPR)=5572.601 E(VDW )=323.017 E(CDIH)=1409.171 | | E(NOE )=8544.285 E(PLAN)=211.557 | ------------------------------------------------------------------------------- NBONDS: found 11874 intra-atom interactions NBONDS: found 11881 intra-atom interactions NBONDS: found 11854 intra-atom interactions NBONDS: found 11804 intra-atom interactions NBONDS: found 11721 intra-atom interactions NBONDS: found 11714 intra-atom interactions NBONDS: found 11638 intra-atom interactions NBONDS: found 11603 intra-atom interactions NBONDS: found 11630 intra-atom interactions NBONDS: found 11571 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27997.236 E(kin)=6475.973 temperature=3209.117 | | Etotal =21521.263 grad(E)=62.180 E(BOND)=2358.563 E(ANGL)=4381.947 | | E(DIHE)=0.000 E(IMPR)=5374.989 E(VDW )=214.229 E(CDIH)=1242.422 | | E(NOE )=7787.729 E(PLAN)=161.384 | ------------------------------------------------------------------------------- NBONDS: found 11582 intra-atom interactions NBONDS: found 11595 intra-atom interactions NBONDS: found 11550 intra-atom interactions NBONDS: found 11501 intra-atom interactions NBONDS: found 11460 intra-atom interactions NBONDS: found 11372 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11249 intra-atom interactions NBONDS: found 11213 intra-atom interactions NBONDS: found 11220 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26981.630 E(kin)=6325.096 temperature=3134.351 | | Etotal =20656.534 grad(E)=62.289 E(BOND)=2513.186 E(ANGL)=4325.622 | | E(DIHE)=0.000 E(IMPR)=4982.281 E(VDW )=266.100 E(CDIH)=1155.389 | | E(NOE )=7245.129 E(PLAN)=168.828 | ------------------------------------------------------------------------------- NBONDS: found 11239 intra-atom interactions NBONDS: found 11266 intra-atom interactions NBONDS: found 11286 intra-atom interactions NBONDS: found 11308 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11307 intra-atom interactions NBONDS: found 11341 intra-atom interactions NBONDS: found 11381 intra-atom interactions NBONDS: found 11452 intra-atom interactions NBONDS: found 11515 intra-atom interactions NBONDS: found 11564 intra-atom interactions NBONDS: found 11597 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=26857.835 E(kin)=6334.577 temperature=3139.049 | | Etotal =20523.258 grad(E)=63.781 E(BOND)=2695.965 E(ANGL)=4384.950 | | E(DIHE)=0.000 E(IMPR)=5029.584 E(VDW )=340.396 E(CDIH)=1261.497 | | E(NOE )=6631.595 E(PLAN)=179.271 | ------------------------------------------------------------------------------- NBONDS: found 11640 intra-atom interactions NBONDS: found 11635 intra-atom interactions NBONDS: found 11709 intra-atom interactions NBONDS: found 11753 intra-atom interactions NBONDS: found 11751 intra-atom interactions NBONDS: found 11765 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 11778 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38207.737 E(kin)=6057.569 temperature=3001.780 | | Etotal =32150.169 grad(E)=134.296 E(BOND)=4818.973 E(ANGL)=9626.531 | | E(DIHE)=0.000 E(IMPR)=9122.049 E(VDW )=317.994 E(CDIH)=1193.270 | | E(NOE )=6798.095 E(PLAN)=273.258 | ------------------------------------------------------------------------------- NBONDS: found 11824 intra-atom interactions NBONDS: found 11829 intra-atom interactions NBONDS: found 11838 intra-atom interactions NBONDS: found 11847 intra-atom interactions NBONDS: found 11876 intra-atom interactions NBONDS: found 11884 intra-atom interactions NBONDS: found 11823 intra-atom interactions NBONDS: found 11718 intra-atom interactions NBONDS: found 11723 intra-atom interactions NBONDS: found 11731 intra-atom interactions NBONDS: found 11701 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33706.299 E(kin)=6894.867 temperature=3416.696 | | Etotal =26811.432 grad(E)=91.968 E(BOND)=2798.600 E(ANGL)=6011.827 | | E(DIHE)=0.000 E(IMPR)=7689.671 E(VDW )=345.690 E(CDIH)=1192.675 | | E(NOE )=8419.975 E(PLAN)=352.994 | ------------------------------------------------------------------------------- NBONDS: found 11648 intra-atom interactions NBONDS: found 11629 intra-atom interactions NBONDS: found 11602 intra-atom interactions NBONDS: found 11591 intra-atom interactions NBONDS: found 11594 intra-atom interactions NBONDS: found 11609 intra-atom interactions NBONDS: found 11560 intra-atom interactions NBONDS: found 11557 intra-atom interactions NBONDS: found 11509 intra-atom interactions NBONDS: found 11459 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=31908.341 E(kin)=6794.860 temperature=3367.138 | | Etotal =25113.482 grad(E)=88.918 E(BOND)=2384.507 E(ANGL)=5545.557 | | E(DIHE)=0.000 E(IMPR)=7563.689 E(VDW )=301.641 E(CDIH)=1045.007 | | E(NOE )=8016.093 E(PLAN)=256.986 | ------------------------------------------------------------------------------- NBONDS: found 11415 intra-atom interactions NBONDS: found 11362 intra-atom interactions NBONDS: found 11307 intra-atom interactions NBONDS: found 11257 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11215 intra-atom interactions NBONDS: found 11243 intra-atom interactions NBONDS: found 11242 intra-atom interactions NBONDS: found 11222 intra-atom interactions NBONDS: found 11236 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11199 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31504.768 E(kin)=6088.422 temperature=3017.069 | | Etotal =25416.346 grad(E)=89.016 E(BOND)=2545.009 E(ANGL)=5617.430 | | E(DIHE)=0.000 E(IMPR)=7058.864 E(VDW )=416.309 E(CDIH)=1045.235 | | E(NOE )=8537.779 E(PLAN)=195.721 | ------------------------------------------------------------------------------- NBONDS: found 11209 intra-atom interactions NBONDS: found 11246 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11265 intra-atom interactions NBONDS: found 11291 intra-atom interactions NBONDS: found 11322 intra-atom interactions NBONDS: found 11349 intra-atom interactions NBONDS: found 11342 intra-atom interactions NBONDS: found 11400 intra-atom interactions NBONDS: found 11412 intra-atom interactions NBONDS: found 11450 intra-atom interactions NBONDS: found 11476 intra-atom interactions NBONDS: found 11499 intra-atom interactions NBONDS: found 11525 intra-atom interactions NBONDS: found 11529 intra-atom interactions NBONDS: found 11580 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31762.668 E(kin)=6794.692 temperature=3367.055 | | Etotal =24967.976 grad(E)=96.012 E(BOND)=2566.697 E(ANGL)=5258.402 | | E(DIHE)=0.000 E(IMPR)=7063.963 E(VDW )=268.456 E(CDIH)=956.217 | | E(NOE )=8629.044 E(PLAN)=225.198 | ------------------------------------------------------------------------------- NBONDS: found 11602 intra-atom interactions NBONDS: found 11629 intra-atom interactions NBONDS: found 11643 intra-atom interactions NBONDS: found 11686 intra-atom interactions NBONDS: found 11686 intra-atom interactions NBONDS: found 11739 intra-atom interactions NBONDS: found 11748 intra-atom interactions NBONDS: found 11778 intra-atom interactions NBONDS: found 11810 intra-atom interactions NBONDS: found 11790 intra-atom interactions NBONDS: found 11793 intra-atom interactions NBONDS: found 11763 intra-atom interactions NBONDS: found 11856 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30409.695 E(kin)=6298.357 temperature=3121.100 | | Etotal =24111.338 grad(E)=88.141 E(BOND)=2352.773 E(ANGL)=5204.310 | | E(DIHE)=0.000 E(IMPR)=6842.659 E(VDW )=392.158 E(CDIH)=1030.672 | | E(NOE )=8124.312 E(PLAN)=164.455 | ------------------------------------------------------------------------------- NBONDS: found 11880 intra-atom interactions NBONDS: found 11922 intra-atom interactions NBONDS: found 11928 intra-atom interactions NBONDS: found 11931 intra-atom interactions NBONDS: found 11980 intra-atom interactions NBONDS: found 11994 intra-atom interactions NBONDS: found 12002 intra-atom interactions NBONDS: found 12079 intra-atom interactions NBONDS: found 12112 intra-atom interactions NBONDS: found 12138 intra-atom interactions NBONDS: found 12102 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29795.732 E(kin)=6034.081 temperature=2990.141 | | Etotal =23761.650 grad(E)=87.016 E(BOND)=2533.781 E(ANGL)=5124.753 | | E(DIHE)=0.000 E(IMPR)=5876.917 E(VDW )=485.746 E(CDIH)=1219.177 | | E(NOE )=8317.716 E(PLAN)=203.559 | ------------------------------------------------------------------------------- NBONDS: found 12100 intra-atom interactions NBONDS: found 12096 intra-atom interactions NBONDS: found 12111 intra-atom interactions NBONDS: found 12106 intra-atom interactions NBONDS: found 12038 intra-atom interactions NBONDS: found 11992 intra-atom interactions NBONDS: found 11940 intra-atom interactions NBONDS: found 11924 intra-atom interactions NBONDS: found 11884 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29086.101 E(kin)=6468.285 temperature=3205.307 | | Etotal =22617.816 grad(E)=84.228 E(BOND)=2469.482 E(ANGL)=4976.615 | | E(DIHE)=0.000 E(IMPR)=5585.572 E(VDW )=500.861 E(CDIH)=1259.031 | | E(NOE )=7701.499 E(PLAN)=124.756 | ------------------------------------------------------------------------------- NBONDS: found 11844 intra-atom interactions NBONDS: found 11849 intra-atom interactions NBONDS: found 11849 intra-atom interactions NBONDS: found 11862 intra-atom interactions NBONDS: found 11868 intra-atom interactions NBONDS: found 11924 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 11953 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34261.276 E(kin)=6430.209 temperature=3186.439 | | Etotal =27831.066 grad(E)=95.460 E(BOND)=2336.308 E(ANGL)=4893.551 | | E(DIHE)=0.000 E(IMPR)=11386.496 E(VDW )=349.407 E(CDIH)=1239.120 | | E(NOE )=7514.013 E(PLAN)=112.171 | ------------------------------------------------------------------------------- NBONDS: found 11969 intra-atom interactions NBONDS: found 11961 intra-atom interactions NBONDS: found 12008 intra-atom interactions NBONDS: found 12051 intra-atom interactions NBONDS: found 12066 intra-atom interactions NBONDS: found 12134 intra-atom interactions NBONDS: found 12151 intra-atom interactions NBONDS: found 12176 intra-atom interactions NBONDS: found 12220 intra-atom interactions NBONDS: found 12246 intra-atom interactions NBONDS: found 12274 intra-atom interactions NBONDS: found 12301 intra-atom interactions NBONDS: found 12358 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30896.749 E(kin)=6862.657 temperature=3400.735 | | Etotal =24034.092 grad(E)=93.206 E(BOND)=2981.916 E(ANGL)=6201.947 | | E(DIHE)=0.000 E(IMPR)=4273.524 E(VDW )=425.119 E(CDIH)=1536.024 | | E(NOE )=8417.872 E(PLAN)=197.690 | ------------------------------------------------------------------------------- NBONDS: found 12427 intra-atom interactions NBONDS: found 12479 intra-atom interactions NBONDS: found 12542 intra-atom interactions NBONDS: found 12599 intra-atom interactions NBONDS: found 12664 intra-atom interactions NBONDS: found 12704 intra-atom interactions NBONDS: found 12746 intra-atom interactions NBONDS: found 12870 intra-atom interactions NBONDS: found 12949 intra-atom interactions NBONDS: found 13011 intra-atom interactions NBONDS: found 13031 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=28708.229 E(kin)=6514.520 temperature=3228.218 | | Etotal =22193.709 grad(E)=95.316 E(BOND)=2881.509 E(ANGL)=6551.574 | | E(DIHE)=0.000 E(IMPR)=2223.291 E(VDW )=482.238 E(CDIH)=1518.224 | | E(NOE )=8282.515 E(PLAN)=254.358 | ------------------------------------------------------------------------------- NBONDS: found 13106 intra-atom interactions NBONDS: found 13126 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13189 intra-atom interactions NBONDS: found 13231 intra-atom interactions NBONDS: found 13212 intra-atom interactions NBONDS: found 13189 intra-atom interactions NBONDS: found 13140 intra-atom interactions NBONDS: found 13223 intra-atom interactions NBONDS: found 13203 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27589.011 E(kin)=6724.099 temperature=3332.073 | | Etotal =20864.912 grad(E)=84.865 E(BOND)=2840.694 E(ANGL)=5600.747 | | E(DIHE)=0.000 E(IMPR)=1813.089 E(VDW )=476.962 E(CDIH)=1598.980 | | E(NOE )=8242.977 E(PLAN)=291.464 | ------------------------------------------------------------------------------- NBONDS: found 13217 intra-atom interactions NBONDS: found 13252 intra-atom interactions NBONDS: found 13319 intra-atom interactions NBONDS: found 13349 intra-atom interactions NBONDS: found 13340 intra-atom interactions NBONDS: found 13323 intra-atom interactions NBONDS: found 13365 intra-atom interactions NBONDS: found 13382 intra-atom interactions NBONDS: found 13440 intra-atom interactions NBONDS: found 13416 intra-atom interactions NBONDS: found 13400 intra-atom interactions NBONDS: found 13417 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27300.873 E(kin)=6225.567 temperature=3085.030 | | Etotal =21075.305 grad(E)=89.629 E(BOND)=2787.355 E(ANGL)=5981.799 | | E(DIHE)=0.000 E(IMPR)=2114.218 E(VDW )=476.062 E(CDIH)=1352.650 | | E(NOE )=8191.194 E(PLAN)=172.028 | ------------------------------------------------------------------------------- NBONDS: found 13488 intra-atom interactions NBONDS: found 13551 intra-atom interactions NBONDS: found 13607 intra-atom interactions NBONDS: found 13668 intra-atom interactions NBONDS: found 13675 intra-atom interactions NBONDS: found 13673 intra-atom interactions NBONDS: found 13683 intra-atom interactions NBONDS: found 13750 intra-atom interactions NBONDS: found 13762 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=27193.235 E(kin)=6320.797 temperature=3132.220 | | Etotal =20872.438 grad(E)=91.964 E(BOND)=2713.972 E(ANGL)=5654.971 | | E(DIHE)=0.000 E(IMPR)=2043.187 E(VDW )=500.992 E(CDIH)=1660.093 | | E(NOE )=8131.899 E(PLAN)=167.326 | ------------------------------------------------------------------------------- NBONDS: found 13801 intra-atom interactions NBONDS: found 13821 intra-atom interactions NBONDS: found 13859 intra-atom interactions NBONDS: found 13880 intra-atom interactions NBONDS: found 13878 intra-atom interactions NBONDS: found 13944 intra-atom interactions NBONDS: found 14072 intra-atom interactions NBONDS: found 14131 intra-atom interactions NBONDS: found 14226 intra-atom interactions NBONDS: found 14287 intra-atom interactions NBONDS: found 14352 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26348.146 E(kin)=6117.065 temperature=3031.262 | | Etotal =20231.081 grad(E)=88.412 E(BOND)=2588.957 E(ANGL)=5491.203 | | E(DIHE)=0.000 E(IMPR)=1935.433 E(VDW )=533.652 E(CDIH)=1529.763 | | E(NOE )=7942.576 E(PLAN)=209.497 | ------------------------------------------------------------------------------- NBONDS: found 14364 intra-atom interactions NBONDS: found 14454 intra-atom interactions NBONDS: found 14474 intra-atom interactions NBONDS: found 14526 intra-atom interactions NBONDS: found 14567 intra-atom interactions NBONDS: found 14657 intra-atom interactions NBONDS: found 14726 intra-atom interactions NBONDS: found 14777 intra-atom interactions NBONDS: found 14796 intra-atom interactions NBONDS: found 14761 intra-atom interactions NBONDS: found 14793 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27382.935 E(kin)=6446.028 temperature=3194.277 | | Etotal =20936.907 grad(E)=103.042 E(BOND)=3171.330 E(ANGL)=5649.698 | | E(DIHE)=0.000 E(IMPR)=1778.273 E(VDW )=563.028 E(CDIH)=1584.539 | | E(NOE )=8039.403 E(PLAN)=150.637 | ------------------------------------------------------------------------------- NBONDS: found 14814 intra-atom interactions NBONDS: found 14857 intra-atom interactions NBONDS: found 14898 intra-atom interactions NBONDS: found 15004 intra-atom interactions NBONDS: found 15082 intra-atom interactions NBONDS: found 15118 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 13851 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=36525.365 E(kin)=5972.485 temperature=2959.617 | | Etotal =30552.880 grad(E)=189.169 E(BOND)=5414.870 E(ANGL)=11323.131 | | E(DIHE)=0.000 E(IMPR)=3621.825 E(VDW )=118.729 E(CDIH)=1521.340 | | E(NOE )=8356.698 E(PLAN)=196.286 | ------------------------------------------------------------------------------- NBONDS: found 13903 intra-atom interactions NBONDS: found 13895 intra-atom interactions NBONDS: found 13971 intra-atom interactions NBONDS: found 14007 intra-atom interactions NBONDS: found 13950 intra-atom interactions NBONDS: found 13990 intra-atom interactions NBONDS: found 14062 intra-atom interactions NBONDS: found 14064 intra-atom interactions NBONDS: found 14049 intra-atom interactions NBONDS: found 14110 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=31253.556 E(kin)=6760.941 temperature=3350.330 | | Etotal =24492.614 grad(E)=132.360 E(BOND)=2960.141 E(ANGL)=7206.711 | | E(DIHE)=0.000 E(IMPR)=2159.525 E(VDW )=114.502 E(CDIH)=1843.499 | | E(NOE )=9969.054 E(PLAN)=239.184 | ------------------------------------------------------------------------------- NBONDS: found 14080 intra-atom interactions NBONDS: found 14110 intra-atom interactions NBONDS: found 14102 intra-atom interactions NBONDS: found 14114 intra-atom interactions NBONDS: found 14116 intra-atom interactions NBONDS: found 14105 intra-atom interactions NBONDS: found 14032 intra-atom interactions NBONDS: found 14138 intra-atom interactions NBONDS: found 14188 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=30228.573 E(kin)=6319.659 temperature=3131.656 | | Etotal =23908.914 grad(E)=131.853 E(BOND)=2794.041 E(ANGL)=6933.810 | | E(DIHE)=0.000 E(IMPR)=2255.460 E(VDW )=115.841 E(CDIH)=1789.036 | | E(NOE )=9773.807 E(PLAN)=246.919 | ------------------------------------------------------------------------------- NBONDS: found 14123 intra-atom interactions NBONDS: found 14118 intra-atom interactions NBONDS: found 14124 intra-atom interactions NBONDS: found 14129 intra-atom interactions NBONDS: found 14091 intra-atom interactions NBONDS: found 14099 intra-atom interactions NBONDS: found 14087 intra-atom interactions NBONDS: found 14076 intra-atom interactions NBONDS: found 14086 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30010.036 E(kin)=6039.077 temperature=2992.616 | | Etotal =23970.959 grad(E)=128.059 E(BOND)=3121.460 E(ANGL)=6656.145 | | E(DIHE)=0.000 E(IMPR)=1953.689 E(VDW )=116.622 E(CDIH)=1723.415 | | E(NOE )=10146.457 E(PLAN)=253.171 | ------------------------------------------------------------------------------- NBONDS: found 14103 intra-atom interactions NBONDS: found 14129 intra-atom interactions NBONDS: found 14192 intra-atom interactions NBONDS: found 14229 intra-atom interactions NBONDS: found 14233 intra-atom interactions NBONDS: found 14358 intra-atom interactions NBONDS: found 14396 intra-atom interactions NBONDS: found 14418 intra-atom interactions NBONDS: found 14479 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30002.432 E(kin)=6181.077 temperature=3062.983 | | Etotal =23821.355 grad(E)=125.808 E(BOND)=2906.107 E(ANGL)=7137.225 | | E(DIHE)=0.000 E(IMPR)=1820.847 E(VDW )=118.361 E(CDIH)=1793.575 | | E(NOE )=9816.813 E(PLAN)=228.427 | ------------------------------------------------------------------------------- NBONDS: found 14547 intra-atom interactions NBONDS: found 14575 intra-atom interactions NBONDS: found 14608 intra-atom interactions NBONDS: found 14684 intra-atom interactions NBONDS: found 14779 intra-atom interactions NBONDS: found 14828 intra-atom interactions NBONDS: found 14929 intra-atom interactions NBONDS: found 14981 intra-atom interactions NBONDS: found 15054 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30031.497 E(kin)=6076.652 temperature=3011.236 | | Etotal =23954.845 grad(E)=123.645 E(BOND)=2746.863 E(ANGL)=7050.744 | | E(DIHE)=0.000 E(IMPR)=1900.458 E(VDW )=125.376 E(CDIH)=1716.239 | | E(NOE )=10157.624 E(PLAN)=257.541 | ------------------------------------------------------------------------------- NBONDS: found 15071 intra-atom interactions NBONDS: found 15119 intra-atom interactions NBONDS: found 15112 intra-atom interactions NBONDS: found 15150 intra-atom interactions NBONDS: found 15147 intra-atom interactions NBONDS: found 15171 intra-atom interactions NBONDS: found 15187 intra-atom interactions NBONDS: found 15230 intra-atom interactions NBONDS: found 15193 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30078.572 E(kin)=5903.735 temperature=2925.549 | | Etotal =24174.837 grad(E)=125.825 E(BOND)=2874.426 E(ANGL)=6845.978 | | E(DIHE)=0.000 E(IMPR)=1775.144 E(VDW )=129.411 E(CDIH)=1829.865 | | E(NOE )=10449.366 E(PLAN)=270.648 | ------------------------------------------------------------------------------- NBONDS: found 15170 intra-atom interactions NBONDS: found 15159 intra-atom interactions NBONDS: found 15214 intra-atom interactions NBONDS: found 15268 intra-atom interactions NBONDS: found 15291 intra-atom interactions NBONDS: found 15238 intra-atom interactions NBONDS: found 15191 intra-atom interactions NBONDS: found 15143 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30126.400 E(kin)=6003.134 temperature=2974.805 | | Etotal =24123.266 grad(E)=124.285 E(BOND)=2916.415 E(ANGL)=7107.152 | | E(DIHE)=0.000 E(IMPR)=1990.814 E(VDW )=132.909 E(CDIH)=1734.396 | | E(NOE )=9963.238 E(PLAN)=278.342 | ------------------------------------------------------------------------------- NBONDS: found 15142 intra-atom interactions NBONDS: found 15218 intra-atom interactions NBONDS: found 15220 intra-atom interactions NBONDS: found 15187 intra-atom interactions NBONDS: found 15143 intra-atom interactions NBONDS: found 15198 intra-atom interactions NBONDS: found 15154 intra-atom interactions NBONDS: found 15204 intra-atom interactions NBONDS: found 15182 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=30171.056 E(kin)=5955.909 temperature=2951.403 | | Etotal =24215.146 grad(E)=132.287 E(BOND)=3160.470 E(ANGL)=7257.557 | | E(DIHE)=0.000 E(IMPR)=1980.444 E(VDW )=127.633 E(CDIH)=1721.760 | | E(NOE )=9694.240 E(PLAN)=273.042 | ------------------------------------------------------------------------------- NBONDS: found 15095 intra-atom interactions NBONDS: found 15092 intra-atom interactions NBONDS: found 15091 intra-atom interactions NBONDS: found 15078 intra-atom interactions NBONDS: found 15102 intra-atom interactions NBONDS: found 15039 intra-atom interactions NBONDS: found 14947 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=30303.615 E(kin)=6225.301 temperature=3084.898 | | Etotal =24078.314 grad(E)=130.735 E(BOND)=2874.192 E(ANGL)=7024.781 | | E(DIHE)=0.000 E(IMPR)=1689.569 E(VDW )=123.243 E(CDIH)=1950.096 | | E(NOE )=10142.177 E(PLAN)=274.257 | ------------------------------------------------------------------------------- NBONDS: found 14882 intra-atom interactions NBONDS: found 14905 intra-atom interactions NBONDS: found 14944 intra-atom interactions NBONDS: found 14982 intra-atom interactions NBONDS: found 15046 intra-atom interactions NBONDS: found 15067 intra-atom interactions NBONDS: found 15063 intra-atom interactions NBONDS: found 15051 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=30213.895 E(kin)=5927.997 temperature=2937.572 | | Etotal =24285.897 grad(E)=128.948 E(BOND)=2892.987 E(ANGL)=7112.493 | | E(DIHE)=0.000 E(IMPR)=1852.877 E(VDW )=126.965 E(CDIH)=1766.891 | | E(NOE )=10247.633 E(PLAN)=286.051 | ------------------------------------------------------------------------------- NBONDS: found 15122 intra-atom interactions NBONDS: found 15118 intra-atom interactions NBONDS: found 15031 intra-atom interactions NBONDS: found 15061 intra-atom interactions NBONDS: found 15104 intra-atom interactions NBONDS: found 15097 intra-atom interactions NBONDS: found 15088 intra-atom interactions NBONDS: found 14997 intra-atom interactions NBONDS: found 14967 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=30167.278 E(kin)=5946.455 temperature=2946.718 | | Etotal =24220.824 grad(E)=132.914 E(BOND)=2803.219 E(ANGL)=6811.218 | | E(DIHE)=0.000 E(IMPR)=1943.385 E(VDW )=119.786 E(CDIH)=1802.547 | | E(NOE )=10443.068 E(PLAN)=297.601 | ------------------------------------------------------------------------------- NBONDS: found 14946 intra-atom interactions NBONDS: found 14875 intra-atom interactions NBONDS: found 14797 intra-atom interactions NBONDS: found 14684 intra-atom interactions NBONDS: found 14618 intra-atom interactions NBONDS: found 14622 intra-atom interactions NBONDS: found 14558 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=30029.605 E(kin)=5903.337 temperature=2925.351 | | Etotal =24126.268 grad(E)=129.883 E(BOND)=2804.522 E(ANGL)=7071.846 | | E(DIHE)=0.000 E(IMPR)=1837.750 E(VDW )=112.885 E(CDIH)=1655.664 | | E(NOE )=10356.091 E(PLAN)=287.511 | ------------------------------------------------------------------------------- NBONDS: found 14557 intra-atom interactions NBONDS: found 14569 intra-atom interactions NBONDS: found 14613 intra-atom interactions NBONDS: found 14698 intra-atom interactions NBONDS: found 14706 intra-atom interactions NBONDS: found 14679 intra-atom interactions NBONDS: found 14588 intra-atom interactions NBONDS: found 14655 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=30021.969 E(kin)=6042.766 temperature=2994.444 | | Etotal =23979.203 grad(E)=127.456 E(BOND)=2970.039 E(ANGL)=7084.143 | | E(DIHE)=0.000 E(IMPR)=1962.997 E(VDW )=114.150 E(CDIH)=1618.073 | | E(NOE )=10008.788 E(PLAN)=221.014 | ------------------------------------------------------------------------------- NBONDS: found 14701 intra-atom interactions NBONDS: found 14792 intra-atom interactions NBONDS: found 14921 intra-atom interactions NBONDS: found 14967 intra-atom interactions NBONDS: found 14962 intra-atom interactions NBONDS: found 15020 intra-atom interactions NBONDS: found 15171 intra-atom interactions NBONDS: found 15324 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=30048.653 E(kin)=5927.672 temperature=2937.410 | | Etotal =24120.982 grad(E)=134.075 E(BOND)=2900.647 E(ANGL)=7198.192 | | E(DIHE)=0.000 E(IMPR)=2040.919 E(VDW )=131.709 E(CDIH)=1618.112 | | E(NOE )=9991.683 E(PLAN)=239.720 | ------------------------------------------------------------------------------- NBONDS: found 15489 intra-atom interactions NBONDS: found 15579 intra-atom interactions NBONDS: found 15716 intra-atom interactions NBONDS: found 15852 intra-atom interactions NBONDS: found 15934 intra-atom interactions NBONDS: found 16036 intra-atom interactions NBONDS: found 16130 intra-atom interactions NBONDS: found 16090 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=30018.065 E(kin)=6213.245 temperature=3078.924 | | Etotal =23804.819 grad(E)=127.048 E(BOND)=2884.529 E(ANGL)=6953.425 | | E(DIHE)=0.000 E(IMPR)=1782.119 E(VDW )=139.290 E(CDIH)=1569.890 | | E(NOE )=10178.403 E(PLAN)=297.162 | ------------------------------------------------------------------------------- NBONDS: found 16045 intra-atom interactions NBONDS: found 15996 intra-atom interactions NBONDS: found 16059 intra-atom interactions NBONDS: found 16095 intra-atom interactions NBONDS: found 16182 intra-atom interactions NBONDS: found 16357 intra-atom interactions NBONDS: found 16409 intra-atom interactions NBONDS: found 16478 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=29963.384 E(kin)=6165.000 temperature=3055.016 | | Etotal =23798.384 grad(E)=125.605 E(BOND)=2968.435 E(ANGL)=6972.774 | | E(DIHE)=0.000 E(IMPR)=1847.313 E(VDW )=149.539 E(CDIH)=1697.872 | | E(NOE )=9899.684 E(PLAN)=262.768 | ------------------------------------------------------------------------------- NBONDS: found 16506 intra-atom interactions NBONDS: found 16496 intra-atom interactions NBONDS: found 16576 intra-atom interactions NBONDS: found 16733 intra-atom interactions NBONDS: found 16820 intra-atom interactions NBONDS: found 16994 intra-atom interactions NBONDS: found 16989 intra-atom interactions NBONDS: found 17029 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29890.149 E(kin)=5904.317 temperature=2925.837 | | Etotal =23985.832 grad(E)=125.352 E(BOND)=2956.081 E(ANGL)=7039.412 | | E(DIHE)=0.000 E(IMPR)=1644.611 E(VDW )=165.418 E(CDIH)=1819.451 | | E(NOE )=10047.438 E(PLAN)=313.421 | ------------------------------------------------------------------------------- NBONDS: found 17106 intra-atom interactions NBONDS: found 17179 intra-atom interactions NBONDS: found 17251 intra-atom interactions NBONDS: found 17260 intra-atom interactions NBONDS: found 17246 intra-atom interactions NBONDS: found 17306 intra-atom interactions NBONDS: found 17334 intra-atom interactions NBONDS: found 17346 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=30014.134 E(kin)=6181.848 temperature=3063.365 | | Etotal =23832.285 grad(E)=131.117 E(BOND)=2815.672 E(ANGL)=7291.672 | | E(DIHE)=0.000 E(IMPR)=1627.207 E(VDW )=173.556 E(CDIH)=1636.965 | | E(NOE )=9975.051 E(PLAN)=312.163 | ------------------------------------------------------------------------------- NBONDS: found 17300 intra-atom interactions NBONDS: found 17306 intra-atom interactions NBONDS: found 17307 intra-atom interactions NBONDS: found 17277 intra-atom interactions NBONDS: found 17226 intra-atom interactions NBONDS: found 17223 intra-atom interactions NBONDS: found 17246 intra-atom interactions NBONDS: found 17364 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=29754.650 E(kin)=5871.178 temperature=2909.415 | | Etotal =23883.471 grad(E)=132.646 E(BOND)=2813.518 E(ANGL)=6810.058 | | E(DIHE)=0.000 E(IMPR)=1783.936 E(VDW )=174.824 E(CDIH)=1714.633 | | E(NOE )=10271.093 E(PLAN)=315.408 | ------------------------------------------------------------------------------- NBONDS: found 17534 intra-atom interactions NBONDS: found 17571 intra-atom interactions NBONDS: found 17684 intra-atom interactions NBONDS: found 17824 intra-atom interactions NBONDS: found 17932 intra-atom interactions NBONDS: found 17983 intra-atom interactions NBONDS: found 18035 intra-atom interactions NBONDS: found 18128 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=29520.245 E(kin)=5991.723 temperature=2969.150 | | Etotal =23528.522 grad(E)=128.592 E(BOND)=3084.067 E(ANGL)=6727.186 | | E(DIHE)=0.000 E(IMPR)=1692.196 E(VDW )=191.756 E(CDIH)=1655.009 | | E(NOE )=9930.952 E(PLAN)=247.358 | ------------------------------------------------------------------------------- NBONDS: found 18091 intra-atom interactions NBONDS: found 18046 intra-atom interactions NBONDS: found 18070 intra-atom interactions NBONDS: found 18097 intra-atom interactions NBONDS: found 18157 intra-atom interactions NBONDS: found 18099 intra-atom interactions NBONDS: found 17988 intra-atom interactions NBONDS: found 17966 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=29203.651 E(kin)=6404.131 temperature=3173.516 | | Etotal =22799.520 grad(E)=122.505 E(BOND)=2646.197 E(ANGL)=7039.419 | | E(DIHE)=0.000 E(IMPR)=1419.485 E(VDW )=182.776 E(CDIH)=2074.021 | | E(NOE )=9193.613 E(PLAN)=244.009 | ------------------------------------------------------------------------------- NBONDS: found 17872 intra-atom interactions NBONDS: found 17764 intra-atom interactions NBONDS: found 17707 intra-atom interactions NBONDS: found 17635 intra-atom interactions NBONDS: found 17603 intra-atom interactions NBONDS: found 17632 intra-atom interactions NBONDS: found 17656 intra-atom interactions NBONDS: found 17615 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=28830.378 E(kin)=6030.460 temperature=2988.346 | | Etotal =22799.918 grad(E)=129.587 E(BOND)=2805.887 E(ANGL)=6940.814 | | E(DIHE)=0.000 E(IMPR)=1563.591 E(VDW )=174.316 E(CDIH)=1784.174 | | E(NOE )=9289.255 E(PLAN)=241.883 | ------------------------------------------------------------------------------- NBONDS: found 17598 intra-atom interactions NBONDS: found 17587 intra-atom interactions NBONDS: found 17695 intra-atom interactions NBONDS: found 17818 intra-atom interactions NBONDS: found 17851 intra-atom interactions NBONDS: found 17856 intra-atom interactions NBONDS: found 17861 intra-atom interactions NBONDS: found 17871 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=29059.531 E(kin)=6234.370 temperature=3089.392 | | Etotal =22825.160 grad(E)=123.998 E(BOND)=2577.052 E(ANGL)=6601.205 | | E(DIHE)=0.000 E(IMPR)=1358.927 E(VDW )=179.721 E(CDIH)=1897.495 | | E(NOE )=9916.785 E(PLAN)=293.976 | ------------------------------------------------------------------------------- NBONDS: found 17934 intra-atom interactions NBONDS: found 17957 intra-atom interactions NBONDS: found 17954 intra-atom interactions NBONDS: found 18019 intra-atom interactions NBONDS: found 17962 intra-atom interactions NBONDS: found 17942 intra-atom interactions NBONDS: found 17913 intra-atom interactions NBONDS: found 17883 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=29042.322 E(kin)=6215.190 temperature=3079.888 | | Etotal =22827.131 grad(E)=131.863 E(BOND)=2866.008 E(ANGL)=6644.557 | | E(DIHE)=0.000 E(IMPR)=1523.031 E(VDW )=185.312 E(CDIH)=1798.488 | | E(NOE )=9528.420 E(PLAN)=281.315 | ------------------------------------------------------------------------------- NBONDS: found 17974 intra-atom interactions NBONDS: found 17945 intra-atom interactions NBONDS: found 18031 intra-atom interactions NBONDS: found 18088 intra-atom interactions NBONDS: found 18092 intra-atom interactions NBONDS: found 18042 intra-atom interactions NBONDS: found 18004 intra-atom interactions NBONDS: found 17971 intra-atom interactions NBONDS: found 17969 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=29239.300 E(kin)=6144.923 temperature=3045.067 | | Etotal =23094.377 grad(E)=132.722 E(BOND)=2961.140 E(ANGL)=7038.905 | | E(DIHE)=0.000 E(IMPR)=1566.163 E(VDW )=185.925 E(CDIH)=1829.407 | | E(NOE )=9295.539 E(PLAN)=217.298 | ------------------------------------------------------------------------------- NBONDS: found 17891 intra-atom interactions NBONDS: found 17818 intra-atom interactions NBONDS: found 17779 intra-atom interactions NBONDS: found 17830 intra-atom interactions NBONDS: found 17840 intra-atom interactions NBONDS: found 17838 intra-atom interactions NBONDS: found 17906 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=29379.097 E(kin)=6111.980 temperature=3028.743 | | Etotal =23267.117 grad(E)=140.489 E(BOND)=2788.254 E(ANGL)=7104.995 | | E(DIHE)=0.000 E(IMPR)=1739.302 E(VDW )=184.844 E(CDIH)=1622.911 | | E(NOE )=9622.209 E(PLAN)=204.602 | ------------------------------------------------------------------------------- NBONDS: found 17956 intra-atom interactions NBONDS: found 18098 intra-atom interactions NBONDS: found 18154 intra-atom interactions NBONDS: found 18306 intra-atom interactions NBONDS: found 18333 intra-atom interactions NBONDS: found 18347 intra-atom interactions NBONDS: found 18290 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=29128.992 E(kin)=5804.722 temperature=2876.484 | | Etotal =23324.270 grad(E)=139.776 E(BOND)=3098.077 E(ANGL)=7078.898 | | E(DIHE)=0.000 E(IMPR)=1610.008 E(VDW )=193.078 E(CDIH)=1680.479 | | E(NOE )=9429.023 E(PLAN)=234.707 | ------------------------------------------------------------------------------- NBONDS: found 18311 intra-atom interactions NBONDS: found 18334 intra-atom interactions NBONDS: found 18284 intra-atom interactions NBONDS: found 18325 intra-atom interactions NBONDS: found 18434 intra-atom interactions NBONDS: found 18450 intra-atom interactions NBONDS: found 18443 intra-atom interactions NBONDS: found 18364 intra-atom interactions NBONDS: found 18353 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=28928.814 E(kin)=5776.801 temperature=2862.648 | | Etotal =23152.013 grad(E)=137.681 E(BOND)=2911.112 E(ANGL)=6826.430 | | E(DIHE)=0.000 E(IMPR)=1653.917 E(VDW )=190.891 E(CDIH)=1807.278 | | E(NOE )=9492.958 E(PLAN)=269.427 | ------------------------------------------------------------------------------- NBONDS: found 18306 intra-atom interactions NBONDS: found 18337 intra-atom interactions NBONDS: found 18409 intra-atom interactions NBONDS: found 18537 intra-atom interactions NBONDS: found 18572 intra-atom interactions NBONDS: found 18586 intra-atom interactions NBONDS: found 18736 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=29083.192 E(kin)=6010.465 temperature=2978.438 | | Etotal =23072.727 grad(E)=139.619 E(BOND)=2799.982 E(ANGL)=6947.313 | | E(DIHE)=0.000 E(IMPR)=1682.595 E(VDW )=194.491 E(CDIH)=1580.168 | | E(NOE )=9627.492 E(PLAN)=240.687 | ------------------------------------------------------------------------------- NBONDS: found 18861 intra-atom interactions NBONDS: found 19048 intra-atom interactions NBONDS: found 19127 intra-atom interactions NBONDS: found 19226 intra-atom interactions NBONDS: found 19245 intra-atom interactions NBONDS: found 19295 intra-atom interactions NBONDS: found 19293 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=29086.610 E(kin)=5787.600 temperature=2867.999 | | Etotal =23299.009 grad(E)=136.176 E(BOND)=2895.409 E(ANGL)=6951.007 | | E(DIHE)=0.000 E(IMPR)=1470.710 E(VDW )=205.889 E(CDIH)=1834.204 | | E(NOE )=9624.032 E(PLAN)=317.759 | ------------------------------------------------------------------------------- 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 19342 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=46062.298 E(kin)=5787.600 temperature=2867.999 | | Etotal =40274.698 grad(E)=336.161 E(BOND)=7238.523 E(ANGL)=17377.517 | | E(DIHE)=0.000 E(IMPR)=3676.774 E(VDW )=205.889 E(CDIH)=1834.204 | | E(NOE )=9624.032 E(PLAN)=317.759 | ------------------------------------------------------------------------------- NBONDS: found 19375 intra-atom interactions NBONDS: found 19379 intra-atom interactions NBONDS: found 19326 intra-atom interactions NBONDS: found 19386 intra-atom interactions NBONDS: found 19490 intra-atom interactions NBONDS: found 19556 intra-atom interactions NBONDS: found 19749 intra-atom interactions NBONDS: found 19687 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37945.492 E(kin)=6883.249 temperature=3410.939 | | Etotal =31062.243 grad(E)=222.715 E(BOND)=3447.329 E(ANGL)=9682.971 | | E(DIHE)=0.000 E(IMPR)=1756.753 E(VDW )=207.162 E(CDIH)=2104.985 | | E(NOE )=13535.202 E(PLAN)=327.843 | ------------------------------------------------------------------------------- NBONDS: found 19664 intra-atom interactions NBONDS: found 19730 intra-atom interactions NBONDS: found 19777 intra-atom interactions NBONDS: found 19839 intra-atom interactions NBONDS: found 19833 intra-atom interactions NBONDS: found 19914 intra-atom interactions NBONDS: found 20119 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=36495.763 E(kin)=5900.049 temperature=2923.722 | | Etotal =30595.714 grad(E)=214.593 E(BOND)=3080.011 E(ANGL)=9287.798 | | E(DIHE)=0.000 E(IMPR)=1581.893 E(VDW )=222.092 E(CDIH)=1821.794 | | E(NOE )=14219.218 E(PLAN)=382.908 | ------------------------------------------------------------------------------- NBONDS: found 20168 intra-atom interactions NBONDS: found 20136 intra-atom interactions NBONDS: found 20045 intra-atom interactions NBONDS: found 20083 intra-atom interactions NBONDS: found 20164 intra-atom interactions NBONDS: found 20195 intra-atom interactions NBONDS: found 20309 intra-atom interactions NBONDS: found 20413 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=36166.541 E(kin)=6075.450 temperature=3010.641 | | Etotal =30091.091 grad(E)=207.940 E(BOND)=2773.753 E(ANGL)=8905.722 | | E(DIHE)=0.000 E(IMPR)=1547.635 E(VDW )=229.788 E(CDIH)=1825.109 | | E(NOE )=14434.609 E(PLAN)=374.475 | ------------------------------------------------------------------------------- NBONDS: found 20462 intra-atom interactions NBONDS: found 20457 intra-atom interactions NBONDS: found 20569 intra-atom interactions NBONDS: found 20609 intra-atom interactions NBONDS: found 20694 intra-atom interactions NBONDS: found 20610 intra-atom interactions NBONDS: found 20483 intra-atom interactions NBONDS: found 20446 intra-atom interactions NBONDS: found 20425 intra-atom interactions NBONDS: found 20379 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36055.643 E(kin)=6266.359 temperature=3105.244 | | Etotal =29789.284 grad(E)=201.058 E(BOND)=2746.102 E(ANGL)=8687.001 | | E(DIHE)=0.000 E(IMPR)=1935.623 E(VDW )=225.538 E(CDIH)=1823.030 | | E(NOE )=14008.312 E(PLAN)=363.678 | ------------------------------------------------------------------------------- NBONDS: found 20374 intra-atom interactions NBONDS: found 20386 intra-atom interactions NBONDS: found 20351 intra-atom interactions NBONDS: found 20339 intra-atom interactions NBONDS: found 20394 intra-atom interactions NBONDS: found 20394 intra-atom interactions NBONDS: found 20335 intra-atom interactions NBONDS: found 20302 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=36025.249 E(kin)=5989.263 temperature=2967.932 | | Etotal =30035.986 grad(E)=210.048 E(BOND)=2810.834 E(ANGL)=8867.626 | | E(DIHE)=0.000 E(IMPR)=1616.609 E(VDW )=219.858 E(CDIH)=2115.572 | | E(NOE )=14025.058 E(PLAN)=380.430 | ------------------------------------------------------------------------------- NBONDS: found 20289 intra-atom interactions NBONDS: found 20278 intra-atom interactions NBONDS: found 20394 intra-atom interactions NBONDS: found 20446 intra-atom interactions NBONDS: found 20493 intra-atom interactions NBONDS: found 20541 intra-atom interactions NBONDS: found 20588 intra-atom interactions NBONDS: found 20529 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=35788.224 E(kin)=5955.265 temperature=2951.084 | | Etotal =29832.959 grad(E)=206.412 E(BOND)=2920.023 E(ANGL)=9067.309 | | E(DIHE)=0.000 E(IMPR)=1490.558 E(VDW )=221.638 E(CDIH)=2197.691 | | E(NOE )=13637.802 E(PLAN)=297.939 | ------------------------------------------------------------------------------- NBONDS: found 20592 intra-atom interactions NBONDS: found 20716 intra-atom interactions NBONDS: found 20759 intra-atom interactions NBONDS: found 20735 intra-atom interactions NBONDS: found 20894 intra-atom interactions NBONDS: found 20943 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=35863.487 E(kin)=6185.237 temperature=3065.045 | | Etotal =29678.250 grad(E)=200.043 E(BOND)=2758.175 E(ANGL)=8858.686 | | E(DIHE)=0.000 E(IMPR)=1552.354 E(VDW )=228.028 E(CDIH)=1979.466 | | E(NOE )=13901.129 E(PLAN)=400.412 | ------------------------------------------------------------------------------- NBONDS: found 21028 intra-atom interactions NBONDS: found 21024 intra-atom interactions NBONDS: found 21054 intra-atom interactions NBONDS: found 21025 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 20:23:51 created by user: COOR>ATOM 1 P GUA 1 14.312 5.809 5.910 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 12.713 4.274 8.452 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0503 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7162 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0326 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9669 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9682 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0208 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9856 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1792 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7075 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1243 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9626 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8818 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6320 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.3571 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5067 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8938 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7422 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7051 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3996 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1908 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3461 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 15438 intra-atom interactions NBONDS: found 15483 intra-atom interactions NBONDS: found 15542 intra-atom interactions NBONDS: found 15590 intra-atom interactions NBONDS: found 15696 intra-atom interactions NBONDS: found 15714 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =106095.847 grad(E)=334.562 E(BOND)=13938.243 E(VDW )=12391.912 | | E(CDIH)=4489.414 E(NOE )=74749.583 E(PLAN)=526.694 | ------------------------------------------------------------------------------- NBONDS: found 15790 intra-atom interactions NBONDS: found 15702 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =61247.715 grad(E)=185.704 E(BOND)=5272.307 E(VDW )=8633.389 | | E(CDIH)=3540.244 E(NOE )=43487.248 E(PLAN)=314.526 | ------------------------------------------------------------------------------- NBONDS: found 15661 intra-atom interactions NBONDS: found 15613 intra-atom interactions NBONDS: found 15560 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =40264.465 grad(E)=120.417 E(BOND)=2221.689 E(VDW )=6167.107 | | E(CDIH)=2856.750 E(NOE )=28803.622 E(PLAN)=215.297 | ------------------------------------------------------------------------------- NBONDS: found 15498 intra-atom interactions NBONDS: found 15357 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =30972.995 grad(E)=101.795 E(BOND)=1487.563 E(VDW )=4721.648 | | E(CDIH)=2353.267 E(NOE )=22200.240 E(PLAN)=210.277 | ------------------------------------------------------------------------------- NBONDS: found 15214 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =25398.160 grad(E)=59.010 E(BOND)=869.814 E(VDW )=3407.900 | | E(CDIH)=2031.930 E(NOE )=18878.148 E(PLAN)=210.368 | ------------------------------------------------------------------------------- NBONDS: found 14988 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =21103.445 grad(E)=56.374 E(BOND)=691.696 E(VDW )=2162.762 | | E(CDIH)=1630.532 E(NOE )=16396.489 E(PLAN)=221.967 | ------------------------------------------------------------------------------- NBONDS: found 14814 intra-atom interactions NBONDS: found 14667 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =18202.242 grad(E)=53.776 E(BOND)=707.158 E(VDW )=1767.969 | | E(CDIH)=1441.799 E(NOE )=14085.158 E(PLAN)=200.157 | ------------------------------------------------------------------------------- NBONDS: found 14535 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =17391.188 grad(E)=64.065 E(BOND)=704.065 E(VDW )=1807.331 | | E(CDIH)=1715.626 E(NOE )=12977.994 E(PLAN)=186.172 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =17338.721 grad(E)=63.007 E(BOND)=681.852 E(VDW )=1804.852 | | E(CDIH)=1742.874 E(NOE )=12923.513 E(PLAN)=185.630 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =17321.651 grad(E)=62.124 E(BOND)=678.748 E(VDW )=1804.397 | | E(CDIH)=1735.876 E(NOE )=12917.063 E(PLAN)=185.568 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =17524.513 grad(E)=78.071 E(BOND)=678.745 E(VDW )=1804.396 | | E(CDIH)=1938.750 E(NOE )=12917.055 E(PLAN)=185.568 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =17321.631 grad(E)=62.123 E(BOND)=678.745 E(VDW )=1804.396 | | E(CDIH)=1735.868 E(NOE )=12917.055 E(PLAN)=185.568 | ------------------------------------------------------------------------------- %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 14407 intra-atom interactions NBONDS: found 14291 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =109362.803 grad(E)=406.868 E(BOND)=13204.436 E(ANGL)=71526.494 | | E(VDW )=3350.849 E(CDIH)=2778.457 E(NOE )=18160.957 E(PLAN)=341.610 | ------------------------------------------------------------------------------- NBONDS: found 14344 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =71074.904 grad(E)=203.565 E(BOND)=4957.338 E(ANGL)=36360.968 | | E(VDW )=3784.287 E(CDIH)=3232.962 E(NOE )=22325.200 E(PLAN)=414.149 | ------------------------------------------------------------------------------- NBONDS: found 14354 intra-atom interactions NBONDS: found 14289 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =57807.230 grad(E)=127.494 E(BOND)=2738.409 E(ANGL)=24393.795 | | E(VDW )=3572.281 E(CDIH)=3327.845 E(NOE )=23300.708 E(PLAN)=474.191 | ------------------------------------------------------------------------------- NBONDS: found 14238 intra-atom interactions NBONDS: found 14176 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =49247.207 grad(E)=104.721 E(BOND)=2452.434 E(ANGL)=19199.018 | | E(VDW )=3193.950 E(CDIH)=3371.545 E(NOE )=20558.569 E(PLAN)=471.691 | ------------------------------------------------------------------------------- NBONDS: found 14081 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =44526.100 grad(E)=74.446 E(BOND)=1823.383 E(ANGL)=16551.209 | | E(VDW )=2967.322 E(CDIH)=3498.973 E(NOE )=19258.584 E(PLAN)=426.629 | ------------------------------------------------------------------------------- NBONDS: found 14032 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =40811.080 grad(E)=71.959 E(BOND)=1610.796 E(ANGL)=14759.937 | | E(VDW )=2407.839 E(CDIH)=3387.422 E(NOE )=18251.427 E(PLAN)=393.659 | ------------------------------------------------------------------------------- NBONDS: found 13877 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =38738.283 grad(E)=61.415 E(BOND)=1523.473 E(ANGL)=13710.617 | | E(VDW )=2196.854 E(CDIH)=3333.346 E(NOE )=17589.114 E(PLAN)=384.878 | ------------------------------------------------------------------------------- NBONDS: found 13803 intra-atom interactions NBONDS: found 13687 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =36378.487 grad(E)=61.052 E(BOND)=1471.211 E(ANGL)=12287.177 | | E(VDW )=1954.871 E(CDIH)=3323.378 E(NOE )=16973.265 E(PLAN)=368.585 | ------------------------------------------------------------------------------- NBONDS: found 13587 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =34687.495 grad(E)=45.277 E(BOND)=1283.041 E(ANGL)=11762.558 | | E(VDW )=1780.340 E(CDIH)=3312.968 E(NOE )=16207.731 E(PLAN)=340.856 | ------------------------------------------------------------------------------- NBONDS: found 13457 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =33171.265 grad(E)=49.346 E(BOND)=1276.624 E(ANGL)=11192.251 | | E(VDW )=1544.030 E(CDIH)=3238.847 E(NOE )=15588.680 E(PLAN)=330.832 | ------------------------------------------------------------------------------- NBONDS: found 13381 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =32128.035 grad(E)=39.678 E(BOND)=1197.070 E(ANGL)=10734.937 | | E(VDW )=1496.270 E(CDIH)=3163.352 E(NOE )=15212.491 E(PLAN)=323.914 | ------------------------------------------------------------------------------- NBONDS: found 13225 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =31228.790 grad(E)=38.051 E(BOND)=1186.683 E(ANGL)=10396.342 | | E(VDW )=1474.859 E(CDIH)=3111.970 E(NOE )=14741.562 E(PLAN)=317.374 | ------------------------------------------------------------------------------- NBONDS: found 13063 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =30572.627 grad(E)=30.422 E(BOND)=1151.175 E(ANGL)=10038.541 | | E(VDW )=1498.800 E(CDIH)=3069.389 E(NOE )=14484.645 E(PLAN)=330.077 | ------------------------------------------------------------------------------- NBONDS: found 12945 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =29968.108 grad(E)=32.390 E(BOND)=1131.582 E(ANGL)=9692.367 | | E(VDW )=1554.609 E(CDIH)=3024.454 E(NOE )=14227.661 E(PLAN)=337.435 | ------------------------------------------------------------------------------- NBONDS: found 12807 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =29367.072 grad(E)=31.633 E(BOND)=1121.200 E(ANGL)=9352.392 | | E(VDW )=1570.427 E(CDIH)=2994.070 E(NOE )=14006.574 E(PLAN)=322.408 | ------------------------------------------------------------------------------- NBONDS: found 12703 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =28370.294 grad(E)=36.960 E(BOND)=1085.757 E(ANGL)=8997.318 | | E(VDW )=1356.609 E(CDIH)=2936.893 E(NOE )=13692.893 E(PLAN)=300.823 | ------------------------------------------------------------------------------- NBONDS: found 12668 intra-atom interactions NBONDS: found 12606 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =27292.110 grad(E)=45.365 E(BOND)=1084.481 E(ANGL)=8510.336 | | E(VDW )=1304.785 E(CDIH)=2857.929 E(NOE )=13248.149 E(PLAN)=286.429 | ------------------------------------------------------------------------------- NBONDS: found 12563 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =26038.546 grad(E)=36.673 E(BOND)=1076.278 E(ANGL)=7742.946 | | E(VDW )=1181.725 E(CDIH)=2792.305 E(NOE )=12954.197 E(PLAN)=291.096 | ------------------------------------------------------------------------------- NBONDS: found 12533 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =25306.773 grad(E)=28.253 E(BOND)=1037.889 E(ANGL)=7447.052 | | E(VDW )=1091.235 E(CDIH)=2738.595 E(NOE )=12699.735 E(PLAN)=292.267 | ------------------------------------------------------------------------------- NBONDS: found 12443 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =24712.770 grad(E)=34.452 E(BOND)=966.589 E(ANGL)=7191.699 | | E(VDW )=1085.380 E(CDIH)=2702.968 E(NOE )=12483.431 E(PLAN)=282.704 | ------------------------------------------------------------------------------- NBONDS: found 12411 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =24066.525 grad(E)=35.134 E(BOND)=887.983 E(ANGL)=6997.909 | | E(VDW )=1087.588 E(CDIH)=2649.990 E(NOE )=12178.861 E(PLAN)=264.194 | ------------------------------------------------------------------------------- NBONDS: found 12350 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =23499.628 grad(E)=29.143 E(BOND)=852.135 E(ANGL)=6887.737 | | E(VDW )=1066.050 E(CDIH)=2616.342 E(NOE )=11817.238 E(PLAN)=260.126 | ------------------------------------------------------------------------------- NBONDS: found 12296 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =23100.956 grad(E)=27.758 E(BOND)=855.023 E(ANGL)=6882.866 | | E(VDW )=1011.654 E(CDIH)=2577.991 E(NOE )=11516.099 E(PLAN)=257.323 | ------------------------------------------------------------------------------- NBONDS: found 12238 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =22775.365 grad(E)=31.285 E(BOND)=825.079 E(ANGL)=6878.591 | | E(VDW )=976.113 E(CDIH)=2547.077 E(NOE )=11277.773 E(PLAN)=270.731 | ------------------------------------------------------------------------------- NBONDS: found 12216 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =22376.731 grad(E)=26.948 E(BOND)=870.819 E(ANGL)=6684.135 | | E(VDW )=957.789 E(CDIH)=2500.497 E(NOE )=11080.540 E(PLAN)=282.951 | ------------------------------------------------------------------------------- NBONDS: found 12148 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =21975.419 grad(E)=23.801 E(BOND)=816.848 E(ANGL)=6470.944 | | E(VDW )=950.852 E(CDIH)=2471.535 E(NOE )=10965.258 E(PLAN)=299.982 | ------------------------------------------------------------------------------- NBONDS: found 12067 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =21603.850 grad(E)=26.049 E(BOND)=797.761 E(ANGL)=6396.551 | | E(VDW )=962.575 E(CDIH)=2441.240 E(NOE )=10681.293 E(PLAN)=324.429 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =21222.124 grad(E)=27.229 E(BOND)=826.337 E(ANGL)=6330.235 | | E(VDW )=938.824 E(CDIH)=2448.133 E(NOE )=10350.862 E(PLAN)=327.733 | ------------------------------------------------------------------------------- NBONDS: found 11990 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =20775.695 grad(E)=26.060 E(BOND)=815.759 E(ANGL)=6270.664 | | E(VDW )=869.782 E(CDIH)=2481.218 E(NOE )=10010.050 E(PLAN)=328.223 | ------------------------------------------------------------------------------- NBONDS: found 11933 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =20451.037 grad(E)=21.116 E(BOND)=796.010 E(ANGL)=6164.050 | | E(VDW )=792.392 E(CDIH)=2511.740 E(NOE )=9856.787 E(PLAN)=330.058 | ------------------------------------------------------------------------------- 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= 304208560. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00000 0.00000 0.00000 velocity [A/ps] : 0.04456 0.04005 -0.09792 ang. mom. [amu A/ps] : 85747.41593-134228.20663 23344.03852 kin. ener. [Kcal/mol] : 1.06624 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 11889 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=27338.978 E(kin)=5777.453 temperature=2862.971 | | Etotal =21561.524 grad(E)=77.459 E(BOND)=79.601 E(ANGL)=616.405 | | E(DIHE)=0.000 E(IMPR)=7374.541 E(VDW )=792.392 E(CDIH)=2511.740 | | E(NOE )=9856.787 E(PLAN)=330.058 | ------------------------------------------------------------------------------- NBONDS: found 11877 intra-atom interactions NBONDS: found 11884 intra-atom interactions NBONDS: found 11867 intra-atom interactions NBONDS: found 11770 intra-atom interactions NBONDS: found 11728 intra-atom interactions NBONDS: found 11707 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11669 intra-atom interactions NBONDS: found 11655 intra-atom interactions NBONDS: found 11673 intra-atom interactions NBONDS: found 11581 intra-atom interactions NBONDS: found 11516 intra-atom interactions NBONDS: found 11477 intra-atom interactions NBONDS: found 11436 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=23288.655 E(kin)=7125.262 temperature=3530.867 | | Etotal =16163.393 grad(E)=69.397 E(BOND)=2428.468 E(ANGL)=4504.164 | | E(DIHE)=0.000 E(IMPR)=2530.201 E(VDW )=295.044 E(CDIH)=1211.720 | | E(NOE )=4918.001 E(PLAN)=275.794 | ------------------------------------------------------------------------------- NBONDS: found 11428 intra-atom interactions NBONDS: found 11380 intra-atom interactions NBONDS: found 11339 intra-atom interactions NBONDS: found 11311 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11258 intra-atom interactions NBONDS: found 11241 intra-atom interactions NBONDS: found 11238 intra-atom interactions NBONDS: found 11235 intra-atom interactions NBONDS: found 11233 intra-atom interactions NBONDS: found 11234 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11206 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=18718.584 E(kin)=6934.463 temperature=3436.318 | | Etotal =11784.121 grad(E)=65.472 E(BOND)=2189.729 E(ANGL)=3009.830 | | E(DIHE)=0.000 E(IMPR)=1989.671 E(VDW )=318.680 E(CDIH)=498.664 | | E(NOE )=3628.893 E(PLAN)=148.655 | ------------------------------------------------------------------------------- NBONDS: found 11137 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11097 intra-atom interactions NBONDS: found 11030 intra-atom interactions NBONDS: found 11012 intra-atom interactions NBONDS: found 10992 intra-atom interactions NBONDS: found 10997 intra-atom interactions NBONDS: found 10995 intra-atom interactions NBONDS: found 10964 intra-atom interactions NBONDS: found 10933 intra-atom interactions NBONDS: found 10893 intra-atom interactions NBONDS: found 10866 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=16301.040 E(kin)=6499.181 temperature=3220.617 | | Etotal =9801.859 grad(E)=63.234 E(BOND)=1931.014 E(ANGL)=2635.162 | | E(DIHE)=0.000 E(IMPR)=1830.068 E(VDW )=151.197 E(CDIH)=460.239 | | E(NOE )=2701.426 E(PLAN)=92.751 | ------------------------------------------------------------------------------- NBONDS: found 10890 intra-atom interactions NBONDS: found 10910 intra-atom interactions NBONDS: found 10835 intra-atom interactions NBONDS: found 10825 intra-atom interactions NBONDS: found 10805 intra-atom interactions NBONDS: found 10757 intra-atom interactions NBONDS: found 10665 intra-atom interactions NBONDS: found 10676 intra-atom interactions NBONDS: found 10641 intra-atom interactions NBONDS: found 10626 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15341.548 E(kin)=6127.460 temperature=3036.414 | | Etotal =9214.088 grad(E)=59.597 E(BOND)=1729.505 E(ANGL)=2677.922 | | E(DIHE)=0.000 E(IMPR)=1714.815 E(VDW )=135.402 E(CDIH)=559.416 | | E(NOE )=2313.148 E(PLAN)=83.880 | ------------------------------------------------------------------------------- NBONDS: found 10571 intra-atom interactions NBONDS: found 10570 intra-atom interactions NBONDS: found 10592 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10580 intra-atom interactions NBONDS: found 10573 intra-atom interactions NBONDS: found 10572 intra-atom interactions NBONDS: found 10588 intra-atom interactions NBONDS: found 10581 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15253.034 E(kin)=6012.005 temperature=2979.201 | | Etotal =9241.029 grad(E)=60.993 E(BOND)=1794.416 E(ANGL)=2718.020 | | E(DIHE)=0.000 E(IMPR)=1531.283 E(VDW )=129.034 E(CDIH)=367.140 | | E(NOE )=2567.801 E(PLAN)=133.336 | ------------------------------------------------------------------------------- NBONDS: found 10587 intra-atom interactions NBONDS: found 10690 intra-atom interactions NBONDS: found 10743 intra-atom interactions NBONDS: found 10790 intra-atom interactions NBONDS: found 10765 intra-atom interactions NBONDS: found 10737 intra-atom interactions NBONDS: found 10707 intra-atom interactions NBONDS: found 10666 intra-atom interactions NBONDS: found 10642 intra-atom interactions NBONDS: found 10634 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15002.860 E(kin)=6180.576 temperature=3062.735 | | Etotal =8822.284 grad(E)=59.870 E(BOND)=1565.859 E(ANGL)=2745.303 | | E(DIHE)=0.000 E(IMPR)=1600.820 E(VDW )=114.515 E(CDIH)=398.505 | | E(NOE )=2296.421 E(PLAN)=100.862 | ------------------------------------------------------------------------------- NBONDS: found 10553 intra-atom interactions NBONDS: found 10546 intra-atom interactions NBONDS: found 10510 intra-atom interactions NBONDS: found 10535 intra-atom interactions NBONDS: found 10555 intra-atom interactions NBONDS: found 10564 intra-atom interactions NBONDS: found 10589 intra-atom interactions NBONDS: found 10595 intra-atom interactions NBONDS: found 10529 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15065.835 E(kin)=5833.789 temperature=2890.887 | | Etotal =9232.046 grad(E)=63.366 E(BOND)=1780.408 E(ANGL)=2658.560 | | E(DIHE)=0.000 E(IMPR)=1696.402 E(VDW )=178.790 E(CDIH)=354.148 | | E(NOE )=2453.741 E(PLAN)=109.996 | ------------------------------------------------------------------------------- NBONDS: found 10540 intra-atom interactions NBONDS: found 10554 intra-atom interactions NBONDS: found 10537 intra-atom interactions NBONDS: found 10591 intra-atom interactions NBONDS: found 10632 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 10599 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=21166.905 E(kin)=5938.236 temperature=2942.645 | | Etotal =15228.669 grad(E)=112.249 E(BOND)=3456.780 E(ANGL)=5365.748 | | E(DIHE)=0.000 E(IMPR)=3453.008 E(VDW )=186.466 E(CDIH)=306.827 | | E(NOE )=2322.444 E(PLAN)=137.396 | ------------------------------------------------------------------------------- NBONDS: found 10626 intra-atom interactions NBONDS: found 10613 intra-atom interactions NBONDS: found 10536 intra-atom interactions NBONDS: found 10531 intra-atom interactions NBONDS: found 10598 intra-atom interactions NBONDS: found 10632 intra-atom interactions NBONDS: found 10689 intra-atom interactions NBONDS: found 10656 intra-atom interactions NBONDS: found 10636 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18002.203 E(kin)=6525.850 temperature=3233.833 | | Etotal =11476.353 grad(E)=87.723 E(BOND)=2067.653 E(ANGL)=3465.951 | | E(DIHE)=0.000 E(IMPR)=2715.769 E(VDW )=200.154 E(CDIH)=484.887 | | E(NOE )=2415.114 E(PLAN)=126.824 | ------------------------------------------------------------------------------- NBONDS: found 10648 intra-atom interactions NBONDS: found 10614 intra-atom interactions NBONDS: found 10595 intra-atom interactions NBONDS: found 10585 intra-atom interactions NBONDS: found 10571 intra-atom interactions NBONDS: found 10543 intra-atom interactions NBONDS: found 10503 intra-atom interactions NBONDS: found 10397 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=17064.891 E(kin)=5995.973 temperature=2971.256 | | Etotal =11068.917 grad(E)=87.669 E(BOND)=1937.406 E(ANGL)=3324.742 | | E(DIHE)=0.000 E(IMPR)=2571.610 E(VDW )=197.814 E(CDIH)=451.378 | | E(NOE )=2451.995 E(PLAN)=133.972 | ------------------------------------------------------------------------------- NBONDS: found 10354 intra-atom interactions NBONDS: found 10302 intra-atom interactions NBONDS: found 10271 intra-atom interactions NBONDS: found 10282 intra-atom interactions NBONDS: found 10229 intra-atom interactions NBONDS: found 10230 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10269 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17000.834 E(kin)=6084.808 temperature=3015.278 | | Etotal =10916.027 grad(E)=85.815 E(BOND)=1906.141 E(ANGL)=2973.602 | | E(DIHE)=0.000 E(IMPR)=2740.058 E(VDW )=181.396 E(CDIH)=394.269 | | E(NOE )=2600.069 E(PLAN)=120.492 | ------------------------------------------------------------------------------- NBONDS: found 10260 intra-atom interactions NBONDS: found 10309 intra-atom interactions NBONDS: found 10353 intra-atom interactions NBONDS: found 10417 intra-atom interactions NBONDS: found 10465 intra-atom interactions NBONDS: found 10498 intra-atom interactions NBONDS: found 10602 intra-atom interactions NBONDS: found 10681 intra-atom interactions NBONDS: found 10731 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=16777.482 E(kin)=6036.639 temperature=2991.408 | | Etotal =10740.843 grad(E)=85.145 E(BOND)=1813.480 E(ANGL)=3218.441 | | E(DIHE)=0.000 E(IMPR)=2721.333 E(VDW )=188.233 E(CDIH)=432.015 | | E(NOE )=2245.715 E(PLAN)=121.626 | ------------------------------------------------------------------------------- NBONDS: found 10758 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10800 intra-atom interactions NBONDS: found 10837 intra-atom interactions NBONDS: found 10868 intra-atom interactions NBONDS: found 10906 intra-atom interactions NBONDS: found 10902 intra-atom interactions NBONDS: found 10982 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16908.786 E(kin)=6091.777 temperature=3018.732 | | Etotal =10817.009 grad(E)=86.435 E(BOND)=1920.160 E(ANGL)=3222.840 | | E(DIHE)=0.000 E(IMPR)=2648.461 E(VDW )=225.396 E(CDIH)=478.519 | | E(NOE )=2198.506 E(PLAN)=123.127 | ------------------------------------------------------------------------------- NBONDS: found 11058 intra-atom interactions NBONDS: found 11160 intra-atom interactions NBONDS: found 11208 intra-atom interactions NBONDS: found 11206 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11227 intra-atom interactions NBONDS: found 11198 intra-atom interactions NBONDS: found 11164 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=17167.130 E(kin)=6310.432 temperature=3127.084 | | Etotal =10856.698 grad(E)=86.820 E(BOND)=2003.313 E(ANGL)=3089.602 | | E(DIHE)=0.000 E(IMPR)=2635.174 E(VDW )=206.814 E(CDIH)=601.831 | | E(NOE )=2182.748 E(PLAN)=137.215 | ------------------------------------------------------------------------------- NBONDS: found 11103 intra-atom interactions NBONDS: found 11122 intra-atom interactions NBONDS: found 11127 intra-atom interactions NBONDS: found 11139 intra-atom interactions NBONDS: found 11138 intra-atom interactions NBONDS: found 11063 intra-atom interactions NBONDS: found 11028 intra-atom interactions NBONDS: found 11018 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=16934.798 E(kin)=6113.030 temperature=3029.263 | | Etotal =10821.768 grad(E)=86.675 E(BOND)=1903.982 E(ANGL)=3263.310 | | E(DIHE)=0.000 E(IMPR)=2578.423 E(VDW )=192.370 E(CDIH)=508.970 | | E(NOE )=2256.355 E(PLAN)=118.360 | ------------------------------------------------------------------------------- NBONDS: found 10973 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10875 intra-atom interactions NBONDS: found 10825 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 10811 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19579.519 E(kin)=6007.128 temperature=2976.784 | | Etotal =13572.391 grad(E)=97.742 E(BOND)=1870.051 E(ANGL)=3041.551 | | E(DIHE)=0.000 E(IMPR)=5279.501 E(VDW )=278.914 E(CDIH)=442.441 | | E(NOE )=2480.887 E(PLAN)=179.048 | ------------------------------------------------------------------------------- NBONDS: found 10742 intra-atom interactions NBONDS: found 10700 intra-atom interactions NBONDS: found 10714 intra-atom interactions NBONDS: found 10679 intra-atom interactions NBONDS: found 10630 intra-atom interactions NBONDS: found 10634 intra-atom interactions NBONDS: found 10648 intra-atom interactions NBONDS: found 10633 intra-atom interactions NBONDS: found 10656 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18112.378 E(kin)=6542.838 temperature=3242.251 | | Etotal =11569.540 grad(E)=91.048 E(BOND)=2059.139 E(ANGL)=3829.024 | | E(DIHE)=0.000 E(IMPR)=2115.438 E(VDW )=306.763 E(CDIH)=470.744 | | E(NOE )=2713.056 E(PLAN)=75.375 | ------------------------------------------------------------------------------- NBONDS: found 10632 intra-atom interactions NBONDS: found 10639 intra-atom interactions NBONDS: found 10601 intra-atom interactions NBONDS: found 10606 intra-atom interactions NBONDS: found 10616 intra-atom interactions NBONDS: found 10621 intra-atom interactions NBONDS: found 10657 intra-atom interactions NBONDS: found 10725 intra-atom interactions NBONDS: found 10731 intra-atom interactions NBONDS: found 10744 intra-atom interactions NBONDS: found 10773 intra-atom interactions NBONDS: found 10816 intra-atom interactions NBONDS: found 10859 intra-atom interactions NBONDS: found 10861 intra-atom interactions NBONDS: found 10856 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10911 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16772.981 E(kin)=6430.485 temperature=3186.575 | | Etotal =10342.496 grad(E)=94.060 E(BOND)=2216.797 E(ANGL)=3294.864 | | E(DIHE)=0.000 E(IMPR)=1793.721 E(VDW )=320.553 E(CDIH)=348.725 | | E(NOE )=2241.232 E(PLAN)=126.603 | ------------------------------------------------------------------------------- NBONDS: found 10936 intra-atom interactions NBONDS: found 10948 intra-atom interactions NBONDS: found 10928 intra-atom interactions NBONDS: found 10933 intra-atom interactions NBONDS: found 10974 intra-atom interactions NBONDS: found 10945 intra-atom interactions NBONDS: found 10976 intra-atom interactions NBONDS: found 10995 intra-atom interactions NBONDS: found 11038 intra-atom interactions NBONDS: found 11066 intra-atom interactions NBONDS: found 11083 intra-atom interactions NBONDS: found 11098 intra-atom interactions NBONDS: found 11106 intra-atom interactions NBONDS: found 11129 intra-atom interactions NBONDS: found 11162 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15576.343 E(kin)=6156.619 temperature=3050.863 | | Etotal =9419.724 grad(E)=88.075 E(BOND)=1816.983 E(ANGL)=2820.858 | | E(DIHE)=0.000 E(IMPR)=1767.724 E(VDW )=337.650 E(CDIH)=308.514 | | E(NOE )=2236.585 E(PLAN)=131.410 | ------------------------------------------------------------------------------- NBONDS: found 11161 intra-atom interactions NBONDS: found 11159 intra-atom interactions NBONDS: found 11192 intra-atom interactions NBONDS: found 11257 intra-atom interactions NBONDS: found 11340 intra-atom interactions NBONDS: found 11391 intra-atom interactions NBONDS: found 11481 intra-atom interactions NBONDS: found 11528 intra-atom interactions NBONDS: found 11593 intra-atom interactions NBONDS: found 11600 intra-atom interactions NBONDS: found 11611 intra-atom interactions NBONDS: found 11641 intra-atom interactions NBONDS: found 11657 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15345.983 E(kin)=6008.999 temperature=2977.711 | | Etotal =9336.984 grad(E)=89.702 E(BOND)=2078.941 E(ANGL)=2663.562 | | E(DIHE)=0.000 E(IMPR)=1512.632 E(VDW )=365.657 E(CDIH)=252.639 | | E(NOE )=2338.757 E(PLAN)=124.797 | ------------------------------------------------------------------------------- NBONDS: found 11666 intra-atom interactions NBONDS: found 11713 intra-atom interactions NBONDS: found 11790 intra-atom interactions NBONDS: found 11796 intra-atom interactions NBONDS: found 11832 intra-atom interactions NBONDS: found 11904 intra-atom interactions NBONDS: found 11958 intra-atom interactions NBONDS: found 11976 intra-atom interactions NBONDS: found 11995 intra-atom interactions NBONDS: found 12094 intra-atom interactions NBONDS: found 12173 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15219.701 E(kin)=6073.520 temperature=3009.684 | | Etotal =9146.181 grad(E)=89.688 E(BOND)=1936.473 E(ANGL)=2651.573 | | E(DIHE)=0.000 E(IMPR)=1526.719 E(VDW )=405.911 E(CDIH)=332.848 | | E(NOE )=2138.401 E(PLAN)=154.258 | ------------------------------------------------------------------------------- NBONDS: found 12220 intra-atom interactions NBONDS: found 12281 intra-atom interactions NBONDS: found 12341 intra-atom interactions NBONDS: found 12431 intra-atom interactions NBONDS: found 12413 intra-atom interactions NBONDS: found 12486 intra-atom interactions NBONDS: found 12554 intra-atom interactions NBONDS: found 12644 intra-atom interactions NBONDS: found 12623 intra-atom interactions NBONDS: found 12614 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15048.945 E(kin)=6113.814 temperature=3029.651 | | Etotal =8935.131 grad(E)=88.841 E(BOND)=1807.427 E(ANGL)=2867.428 | | E(DIHE)=0.000 E(IMPR)=1348.865 E(VDW )=453.218 E(CDIH)=277.804 | | E(NOE )=1984.161 E(PLAN)=196.229 | ------------------------------------------------------------------------------- NBONDS: found 12664 intra-atom interactions NBONDS: found 12696 intra-atom interactions NBONDS: found 12711 intra-atom interactions NBONDS: found 12722 intra-atom interactions NBONDS: found 12732 intra-atom interactions NBONDS: found 12753 intra-atom interactions NBONDS: found 12732 intra-atom interactions NBONDS: found 12680 intra-atom interactions NBONDS: found 12631 intra-atom interactions NBONDS: found 12560 intra-atom interactions NBONDS: found 12535 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=15018.089 E(kin)=6231.113 temperature=3087.778 | | Etotal =8786.977 grad(E)=89.203 E(BOND)=2080.394 E(ANGL)=2804.145 | | E(DIHE)=0.000 E(IMPR)=1186.140 E(VDW )=444.952 E(CDIH)=409.211 | | E(NOE )=1635.393 E(PLAN)=226.742 | ------------------------------------------------------------------------------- NBONDS: found 12573 intra-atom interactions NBONDS: found 12565 intra-atom interactions NBONDS: found 12502 intra-atom interactions NBONDS: found 12461 intra-atom interactions NBONDS: found 12401 intra-atom interactions NBONDS: found 12345 intra-atom interactions NBONDS: found 12307 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 10995 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=27502.290 E(kin)=10999.181 temperature=5450.556 | | Etotal =16503.109 grad(E)=271.749 E(BOND)=4204.337 E(ANGL)=5713.161 | | E(DIHE)=0.000 E(IMPR)=4071.671 E(VDW )=77.121 E(CDIH)=332.205 | | E(NOE )=1819.223 E(PLAN)=285.390 | ------------------------------------------------------------------------------- NBONDS: found 10976 intra-atom interactions NBONDS: found 10955 intra-atom interactions NBONDS: found 10932 intra-atom interactions NBONDS: found 10919 intra-atom interactions NBONDS: found 10917 intra-atom interactions NBONDS: found 10925 intra-atom interactions NBONDS: found 10943 intra-atom interactions NBONDS: found 10969 intra-atom interactions NBONDS: found 10960 intra-atom interactions NBONDS: found 10966 intra-atom interactions NBONDS: found 10984 intra-atom interactions NBONDS: found 10955 intra-atom interactions NBONDS: found 10928 intra-atom interactions NBONDS: found 10899 intra-atom interactions NBONDS: found 10886 intra-atom interactions NBONDS: found 10887 intra-atom interactions NBONDS: found 10881 intra-atom interactions NBONDS: found 10908 intra-atom interactions NBONDS: found 10921 intra-atom interactions NBONDS: found 10892 intra-atom interactions NBONDS: found 10845 intra-atom interactions NBONDS: found 10841 intra-atom interactions NBONDS: found 10841 intra-atom interactions NBONDS: found 10798 intra-atom interactions NBONDS: found 10756 intra-atom interactions NBONDS: found 10742 intra-atom interactions NBONDS: found 10730 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=18126.256 E(kin)=7154.664 temperature=3545.436 | | Etotal =10971.592 grad(E)=143.587 E(BOND)=2424.945 E(ANGL)=3629.627 | | E(DIHE)=0.000 E(IMPR)=1411.938 E(VDW )=65.424 E(CDIH)=307.581 | | E(NOE )=2918.672 E(PLAN)=213.405 | ------------------------------------------------------------------------------- NBONDS: found 10724 intra-atom interactions NBONDS: found 10718 intra-atom interactions NBONDS: found 10716 intra-atom interactions NBONDS: found 10611 intra-atom interactions NBONDS: found 10588 intra-atom interactions NBONDS: found 10541 intra-atom interactions NBONDS: found 10532 intra-atom interactions NBONDS: found 10501 intra-atom interactions NBONDS: found 10493 intra-atom interactions NBONDS: found 10447 intra-atom interactions NBONDS: found 10499 intra-atom interactions NBONDS: found 10490 intra-atom interactions NBONDS: found 10415 intra-atom interactions NBONDS: found 10389 intra-atom interactions NBONDS: found 10324 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15410.285 E(kin)=6306.847 temperature=3125.308 | | Etotal =9103.438 grad(E)=132.995 E(BOND)=2070.306 E(ANGL)=3036.084 | | E(DIHE)=0.000 E(IMPR)=1204.590 E(VDW )=61.991 E(CDIH)=311.612 | | E(NOE )=2139.608 E(PLAN)=279.246 | ------------------------------------------------------------------------------- NBONDS: found 10305 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10212 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10025 intra-atom interactions NBONDS: found 10004 intra-atom interactions NBONDS: found 10062 intra-atom interactions NBONDS: found 10059 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 9997 intra-atom interactions NBONDS: found 9988 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14754.325 E(kin)=5793.435 temperature=2870.890 | | Etotal =8960.890 grad(E)=141.571 E(BOND)=2131.752 E(ANGL)=2609.229 | | E(DIHE)=0.000 E(IMPR)=1167.188 E(VDW )=53.911 E(CDIH)=303.840 | | E(NOE )=2394.183 E(PLAN)=300.788 | ------------------------------------------------------------------------------- NBONDS: found 10013 intra-atom interactions NBONDS: found 9974 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 9996 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9882 intra-atom interactions NBONDS: found 9863 intra-atom interactions NBONDS: found 9833 intra-atom interactions NBONDS: found 9813 intra-atom interactions NBONDS: found 9829 intra-atom interactions NBONDS: found 9860 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14578.417 E(kin)=6308.666 temperature=3126.209 | | Etotal =8269.751 grad(E)=127.578 E(BOND)=1968.991 E(ANGL)=2599.330 | | E(DIHE)=0.000 E(IMPR)=807.497 E(VDW )=51.809 E(CDIH)=125.517 | | E(NOE )=2343.356 E(PLAN)=373.252 | ------------------------------------------------------------------------------- NBONDS: found 9825 intra-atom interactions NBONDS: found 9818 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9779 intra-atom interactions NBONDS: found 9782 intra-atom interactions NBONDS: found 9776 intra-atom interactions NBONDS: found 9756 intra-atom interactions NBONDS: found 9741 intra-atom interactions NBONDS: found 9654 intra-atom interactions NBONDS: found 9609 intra-atom interactions NBONDS: found 9588 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=14536.501 E(kin)=6021.416 temperature=2983.864 | | Etotal =8515.085 grad(E)=130.776 E(BOND)=1965.940 E(ANGL)=2486.523 | | E(DIHE)=0.000 E(IMPR)=809.026 E(VDW )=45.026 E(CDIH)=113.128 | | E(NOE )=2848.128 E(PLAN)=247.314 | ------------------------------------------------------------------------------- NBONDS: found 9582 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9503 intra-atom interactions NBONDS: found 9487 intra-atom interactions NBONDS: found 9474 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9447 intra-atom interactions NBONDS: found 9388 intra-atom interactions NBONDS: found 9359 intra-atom interactions NBONDS: found 9310 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=14359.394 E(kin)=6277.904 temperature=3110.965 | | Etotal =8081.491 grad(E)=123.321 E(BOND)=1772.486 E(ANGL)=2427.068 | | E(DIHE)=0.000 E(IMPR)=872.570 E(VDW )=41.482 E(CDIH)=117.985 | | E(NOE )=2668.376 E(PLAN)=181.524 | ------------------------------------------------------------------------------- NBONDS: found 9234 intra-atom interactions NBONDS: found 9216 intra-atom interactions NBONDS: found 9199 intra-atom interactions NBONDS: found 9172 intra-atom interactions NBONDS: found 9161 intra-atom interactions NBONDS: found 9203 intra-atom interactions NBONDS: found 9240 intra-atom interactions NBONDS: found 9336 intra-atom interactions NBONDS: found 9365 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14496.487 E(kin)=5951.519 temperature=2949.227 | | Etotal =8544.969 grad(E)=128.343 E(BOND)=2168.597 E(ANGL)=2507.458 | | E(DIHE)=0.000 E(IMPR)=884.129 E(VDW )=46.087 E(CDIH)=154.055 | | E(NOE )=2582.498 E(PLAN)=202.146 | ------------------------------------------------------------------------------- NBONDS: found 9392 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9471 intra-atom interactions NBONDS: found 9483 intra-atom interactions NBONDS: found 9519 intra-atom interactions NBONDS: found 9537 intra-atom interactions NBONDS: found 9626 intra-atom interactions NBONDS: found 9664 intra-atom interactions NBONDS: found 9659 intra-atom interactions NBONDS: found 9691 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=14337.874 E(kin)=6343.314 temperature=3143.378 | | Etotal =7994.560 grad(E)=126.873 E(BOND)=1882.771 E(ANGL)=2516.067 | | E(DIHE)=0.000 E(IMPR)=863.078 E(VDW )=50.961 E(CDIH)=206.111 | | E(NOE )=2309.692 E(PLAN)=165.881 | ------------------------------------------------------------------------------- NBONDS: found 9747 intra-atom interactions NBONDS: found 9774 intra-atom interactions NBONDS: found 9814 intra-atom interactions NBONDS: found 9845 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9811 intra-atom interactions NBONDS: found 9790 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9796 intra-atom interactions NBONDS: found 9761 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=14313.416 E(kin)=6158.248 temperature=3051.671 | | Etotal =8155.167 grad(E)=127.770 E(BOND)=1946.191 E(ANGL)=2502.429 | | E(DIHE)=0.000 E(IMPR)=830.606 E(VDW )=52.173 E(CDIH)=190.951 | | E(NOE )=2425.153 E(PLAN)=207.665 | ------------------------------------------------------------------------------- NBONDS: found 9792 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9790 intra-atom interactions NBONDS: found 9769 intra-atom interactions NBONDS: found 9745 intra-atom interactions NBONDS: found 9690 intra-atom interactions NBONDS: found 9658 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=14421.208 E(kin)=5975.302 temperature=2961.013 | | Etotal =8445.906 grad(E)=128.997 E(BOND)=1927.043 E(ANGL)=2873.662 | | E(DIHE)=0.000 E(IMPR)=837.533 E(VDW )=49.938 E(CDIH)=170.895 | | E(NOE )=2386.703 E(PLAN)=200.133 | ------------------------------------------------------------------------------- NBONDS: found 9666 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9684 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9616 intra-atom interactions NBONDS: found 9635 intra-atom interactions NBONDS: found 9646 intra-atom interactions NBONDS: found 9645 intra-atom interactions NBONDS: found 9632 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=14460.942 E(kin)=6050.487 temperature=2998.270 | | Etotal =8410.455 grad(E)=127.238 E(BOND)=1936.467 E(ANGL)=2689.299 | | E(DIHE)=0.000 E(IMPR)=1043.149 E(VDW )=48.621 E(CDIH)=151.771 | | E(NOE )=2321.850 E(PLAN)=219.298 | ------------------------------------------------------------------------------- NBONDS: found 9561 intra-atom interactions NBONDS: found 9519 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9502 intra-atom interactions NBONDS: found 9479 intra-atom interactions NBONDS: found 9521 intra-atom interactions NBONDS: found 9462 intra-atom interactions NBONDS: found 9491 intra-atom interactions NBONDS: found 9427 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=14390.785 E(kin)=6082.819 temperature=3014.292 | | Etotal =8307.966 grad(E)=135.169 E(BOND)=1843.058 E(ANGL)=2670.882 | | E(DIHE)=0.000 E(IMPR)=963.550 E(VDW )=44.337 E(CDIH)=102.472 | | E(NOE )=2478.741 E(PLAN)=204.924 | ------------------------------------------------------------------------------- NBONDS: found 9445 intra-atom interactions NBONDS: found 9408 intra-atom interactions NBONDS: found 9335 intra-atom interactions NBONDS: found 9267 intra-atom interactions NBONDS: found 9265 intra-atom interactions NBONDS: found 9215 intra-atom interactions NBONDS: found 9146 intra-atom interactions NBONDS: found 9155 intra-atom interactions NBONDS: found 9139 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=14380.221 E(kin)=6050.918 temperature=2998.484 | | Etotal =8329.303 grad(E)=130.916 E(BOND)=1872.061 E(ANGL)=2357.883 | | E(DIHE)=0.000 E(IMPR)=989.579 E(VDW )=38.654 E(CDIH)=174.775 | | E(NOE )=2667.229 E(PLAN)=229.123 | ------------------------------------------------------------------------------- NBONDS: found 9133 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9168 intra-atom interactions NBONDS: found 9139 intra-atom interactions NBONDS: found 9104 intra-atom interactions NBONDS: found 9125 intra-atom interactions NBONDS: found 9143 intra-atom interactions NBONDS: found 9191 intra-atom interactions NBONDS: found 9216 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=14500.872 E(kin)=5643.394 temperature=2796.539 | | Etotal =8857.478 grad(E)=136.551 E(BOND)=2091.180 E(ANGL)=2823.451 | | E(DIHE)=0.000 E(IMPR)=763.877 E(VDW )=42.943 E(CDIH)=202.379 | | E(NOE )=2698.311 E(PLAN)=235.336 | ------------------------------------------------------------------------------- NBONDS: found 9236 intra-atom interactions NBONDS: found 9235 intra-atom interactions NBONDS: found 9248 intra-atom interactions NBONDS: found 9231 intra-atom interactions NBONDS: found 9229 intra-atom interactions NBONDS: found 9265 intra-atom interactions NBONDS: found 9265 intra-atom interactions NBONDS: found 9272 intra-atom interactions NBONDS: found 9246 intra-atom interactions NBONDS: found 9312 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=14378.518 E(kin)=6126.506 temperature=3035.941 | | Etotal =8252.013 grad(E)=127.322 E(BOND)=1978.491 E(ANGL)=2566.395 | | E(DIHE)=0.000 E(IMPR)=845.308 E(VDW )=46.551 E(CDIH)=91.224 | | E(NOE )=2467.434 E(PLAN)=256.610 | ------------------------------------------------------------------------------- NBONDS: found 9338 intra-atom interactions NBONDS: found 9385 intra-atom interactions NBONDS: found 9402 intra-atom interactions NBONDS: found 9419 intra-atom interactions NBONDS: found 9415 intra-atom interactions NBONDS: found 9411 intra-atom interactions NBONDS: found 9448 intra-atom interactions NBONDS: found 9440 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=14374.392 E(kin)=6089.954 temperature=3017.828 | | Etotal =8284.438 grad(E)=130.545 E(BOND)=2105.601 E(ANGL)=2599.973 | | E(DIHE)=0.000 E(IMPR)=744.913 E(VDW )=48.222 E(CDIH)=105.169 | | E(NOE )=2421.360 E(PLAN)=259.199 | ------------------------------------------------------------------------------- NBONDS: found 9430 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9435 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9428 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9433 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=14332.822 E(kin)=6013.421 temperature=2979.903 | | Etotal =8319.401 grad(E)=127.398 E(BOND)=1946.987 E(ANGL)=2764.957 | | E(DIHE)=0.000 E(IMPR)=904.638 E(VDW )=49.590 E(CDIH)=104.930 | | E(NOE )=2251.680 E(PLAN)=296.620 | ------------------------------------------------------------------------------- NBONDS: found 9403 intra-atom interactions NBONDS: found 9418 intra-atom interactions NBONDS: found 9472 intra-atom interactions NBONDS: found 9467 intra-atom interactions NBONDS: found 9432 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9484 intra-atom interactions NBONDS: found 9497 intra-atom interactions NBONDS: found 9487 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=14391.777 E(kin)=5904.300 temperature=2925.828 | | Etotal =8487.477 grad(E)=130.659 E(BOND)=1950.232 E(ANGL)=2975.152 | | E(DIHE)=0.000 E(IMPR)=880.481 E(VDW )=49.332 E(CDIH)=109.551 | | E(NOE )=2266.722 E(PLAN)=256.006 | ------------------------------------------------------------------------------- NBONDS: found 9472 intra-atom interactions NBONDS: found 9514 intra-atom interactions NBONDS: found 9538 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9588 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9566 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=14568.597 E(kin)=6003.910 temperature=2975.189 | | Etotal =8564.687 grad(E)=129.344 E(BOND)=2105.515 E(ANGL)=2897.586 | | E(DIHE)=0.000 E(IMPR)=927.380 E(VDW )=47.546 E(CDIH)=141.039 | | E(NOE )=2176.218 E(PLAN)=269.403 | ------------------------------------------------------------------------------- NBONDS: found 9514 intra-atom interactions NBONDS: found 9509 intra-atom interactions NBONDS: found 9476 intra-atom interactions NBONDS: found 9473 intra-atom interactions NBONDS: found 9467 intra-atom interactions NBONDS: found 9443 intra-atom interactions NBONDS: found 9390 intra-atom interactions NBONDS: found 9351 intra-atom interactions NBONDS: found 9292 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=14322.277 E(kin)=6005.632 temperature=2976.043 | | Etotal =8316.645 grad(E)=128.320 E(BOND)=1971.807 E(ANGL)=2770.424 | | E(DIHE)=0.000 E(IMPR)=983.215 E(VDW )=40.082 E(CDIH)=115.862 | | E(NOE )=2211.456 E(PLAN)=223.800 | ------------------------------------------------------------------------------- NBONDS: found 9305 intra-atom interactions NBONDS: found 9279 intra-atom interactions NBONDS: found 9318 intra-atom interactions NBONDS: found 9401 intra-atom interactions NBONDS: found 9455 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9559 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=14482.921 E(kin)=5783.241 temperature=2865.839 | | Etotal =8699.680 grad(E)=133.804 E(BOND)=2173.353 E(ANGL)=2765.040 | | E(DIHE)=0.000 E(IMPR)=829.624 E(VDW )=48.339 E(CDIH)=139.629 | | E(NOE )=2538.612 E(PLAN)=205.083 | ------------------------------------------------------------------------------- NBONDS: found 9620 intra-atom interactions NBONDS: found 9607 intra-atom interactions NBONDS: found 9598 intra-atom interactions NBONDS: found 9645 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9597 intra-atom interactions NBONDS: found 9549 intra-atom interactions NBONDS: found 9562 intra-atom interactions NBONDS: found 9582 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=14472.383 E(kin)=5933.858 temperature=2940.476 | | Etotal =8538.525 grad(E)=133.717 E(BOND)=2088.630 E(ANGL)=2851.786 | | E(DIHE)=0.000 E(IMPR)=864.249 E(VDW )=46.639 E(CDIH)=107.253 | | E(NOE )=2335.774 E(PLAN)=244.194 | ------------------------------------------------------------------------------- NBONDS: found 9577 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9619 intra-atom interactions NBONDS: found 9629 intra-atom interactions NBONDS: found 9632 intra-atom interactions NBONDS: found 9620 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=14413.877 E(kin)=6295.258 temperature=3119.565 | | Etotal =8118.618 grad(E)=125.535 E(BOND)=2078.391 E(ANGL)=2489.484 | | E(DIHE)=0.000 E(IMPR)=804.787 E(VDW )=45.152 E(CDIH)=113.696 | | E(NOE )=2329.101 E(PLAN)=258.007 | ------------------------------------------------------------------------------- NBONDS: found 9633 intra-atom interactions NBONDS: found 9636 intra-atom interactions NBONDS: found 9649 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9634 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9640 intra-atom interactions NBONDS: found 9747 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=14380.551 E(kin)=6105.763 temperature=3025.662 | | Etotal =8274.787 grad(E)=127.804 E(BOND)=1894.163 E(ANGL)=2912.902 | | E(DIHE)=0.000 E(IMPR)=841.788 E(VDW )=51.756 E(CDIH)=146.103 | | E(NOE )=2230.258 E(PLAN)=197.818 | ------------------------------------------------------------------------------- NBONDS: found 9713 intra-atom interactions NBONDS: found 9725 intra-atom interactions NBONDS: found 9678 intra-atom interactions NBONDS: found 9702 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9804 intra-atom interactions NBONDS: found 9847 intra-atom interactions NBONDS: found 9838 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=14451.137 E(kin)=6149.944 temperature=3047.556 | | Etotal =8301.193 grad(E)=129.769 E(BOND)=2150.971 E(ANGL)=2490.482 | | E(DIHE)=0.000 E(IMPR)=974.877 E(VDW )=52.351 E(CDIH)=125.652 | | E(NOE )=2265.630 E(PLAN)=241.230 | ------------------------------------------------------------------------------- NBONDS: found 9834 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 10040 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10254 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=14272.432 E(kin)=6225.414 temperature=3084.954 | | Etotal =8047.018 grad(E)=127.323 E(BOND)=2045.634 E(ANGL)=2604.654 | | E(DIHE)=0.000 E(IMPR)=804.876 E(VDW )=58.226 E(CDIH)=99.711 | | E(NOE )=2206.812 E(PLAN)=227.105 | ------------------------------------------------------------------------------- NBONDS: found 10285 intra-atom interactions NBONDS: found 10365 intra-atom interactions NBONDS: found 10409 intra-atom interactions NBONDS: found 10452 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10483 intra-atom interactions NBONDS: found 10518 intra-atom interactions NBONDS: found 10497 intra-atom interactions NBONDS: found 10521 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=14464.537 E(kin)=6028.301 temperature=2987.276 | | Etotal =8436.236 grad(E)=130.852 E(BOND)=2222.080 E(ANGL)=2643.552 | | E(DIHE)=0.000 E(IMPR)=883.106 E(VDW )=62.426 E(CDIH)=137.957 | | E(NOE )=2224.214 E(PLAN)=262.901 | ------------------------------------------------------------------------------- NBONDS: found 10546 intra-atom interactions NBONDS: found 10511 intra-atom interactions NBONDS: found 10489 intra-atom interactions NBONDS: found 10472 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10379 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=14663.210 E(kin)=6004.131 temperature=2975.299 | | Etotal =8659.079 grad(E)=142.070 E(BOND)=2223.770 E(ANGL)=2580.416 | | E(DIHE)=0.000 E(IMPR)=999.777 E(VDW )=56.937 E(CDIH)=144.526 | | E(NOE )=2423.135 E(PLAN)=230.518 | ------------------------------------------------------------------------------- NBONDS: found 10381 intra-atom interactions NBONDS: found 10378 intra-atom interactions NBONDS: found 10422 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10449 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10380 intra-atom interactions NBONDS: found 10432 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=14434.584 E(kin)=6002.632 temperature=2974.556 | | Etotal =8431.951 grad(E)=133.534 E(BOND)=1942.442 E(ANGL)=2753.507 | | E(DIHE)=0.000 E(IMPR)=884.617 E(VDW )=60.306 E(CDIH)=133.259 | | E(NOE )=2441.797 E(PLAN)=216.024 | ------------------------------------------------------------------------------- NBONDS: found 10429 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10380 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10396 intra-atom interactions NBONDS: found 10366 intra-atom interactions NBONDS: found 10412 intra-atom interactions NBONDS: found 10399 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=14538.352 E(kin)=6110.713 temperature=3028.115 | | Etotal =8427.639 grad(E)=131.067 E(BOND)=1885.424 E(ANGL)=2697.790 | | E(DIHE)=0.000 E(IMPR)=936.438 E(VDW )=62.660 E(CDIH)=107.408 | | E(NOE )=2498.979 E(PLAN)=238.939 | ------------------------------------------------------------------------------- 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 10417 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=22817.830 E(kin)=6110.713 temperature=3028.115 | | Etotal =16707.117 grad(E)=321.806 E(BOND)=4713.560 E(ANGL)=6744.476 | | E(DIHE)=0.000 E(IMPR)=2341.095 E(VDW )=62.660 E(CDIH)=107.408 | | E(NOE )=2498.979 E(PLAN)=238.939 | ------------------------------------------------------------------------------- NBONDS: found 10461 intra-atom interactions NBONDS: found 10424 intra-atom interactions NBONDS: found 10419 intra-atom interactions NBONDS: found 10394 intra-atom interactions NBONDS: found 10366 intra-atom interactions NBONDS: found 10366 intra-atom interactions NBONDS: found 10340 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16399.856 E(kin)=6704.392 temperature=3322.308 | | Etotal =9695.464 grad(E)=221.963 E(BOND)=2217.987 E(ANGL)=3088.239 | | E(DIHE)=0.000 E(IMPR)=1049.904 E(VDW )=57.704 E(CDIH)=86.413 | | E(NOE )=2963.975 E(PLAN)=231.242 | ------------------------------------------------------------------------------- NBONDS: found 10307 intra-atom interactions NBONDS: found 10315 intra-atom interactions NBONDS: found 10297 intra-atom interactions NBONDS: found 10261 intra-atom interactions NBONDS: found 10309 intra-atom interactions NBONDS: found 10391 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15528.754 E(kin)=6428.640 temperature=3185.661 | | Etotal =9100.114 grad(E)=218.880 E(BOND)=2025.439 E(ANGL)=2885.290 | | E(DIHE)=0.000 E(IMPR)=1090.032 E(VDW )=58.366 E(CDIH)=102.863 | | E(NOE )=2685.719 E(PLAN)=252.407 | ------------------------------------------------------------------------------- NBONDS: found 10382 intra-atom interactions NBONDS: found 10356 intra-atom interactions NBONDS: found 10405 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10336 intra-atom interactions NBONDS: found 10285 intra-atom interactions NBONDS: found 10186 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15447.244 E(kin)=5946.628 temperature=2946.804 | | Etotal =9500.616 grad(E)=220.901 E(BOND)=2328.760 E(ANGL)=3197.221 | | E(DIHE)=0.000 E(IMPR)=950.290 E(VDW )=55.090 E(CDIH)=76.801 | | E(NOE )=2669.786 E(PLAN)=222.669 | ------------------------------------------------------------------------------- NBONDS: found 10138 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10010 intra-atom interactions NBONDS: found 9960 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=15318.096 E(kin)=6063.288 temperature=3004.614 | | Etotal =9254.808 grad(E)=213.068 E(BOND)=2051.903 E(ANGL)=3029.353 | | E(DIHE)=0.000 E(IMPR)=954.956 E(VDW )=49.423 E(CDIH)=64.603 | | E(NOE )=2868.128 E(PLAN)=236.442 | ------------------------------------------------------------------------------- NBONDS: found 9898 intra-atom interactions NBONDS: found 9849 intra-atom interactions NBONDS: found 9821 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9751 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=15172.363 E(kin)=6376.136 temperature=3159.643 | | Etotal =8796.227 grad(E)=209.472 E(BOND)=2114.128 E(ANGL)=2618.844 | | E(DIHE)=0.000 E(IMPR)=859.910 E(VDW )=48.062 E(CDIH)=43.768 | | E(NOE )=2862.670 E(PLAN)=248.846 | ------------------------------------------------------------------------------- NBONDS: found 9753 intra-atom interactions NBONDS: found 9672 intra-atom interactions NBONDS: found 9638 intra-atom interactions NBONDS: found 9679 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9593 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15109.326 E(kin)=5999.972 temperature=2973.238 | | Etotal =9109.354 grad(E)=226.456 E(BOND)=2258.497 E(ANGL)=2791.503 | | E(DIHE)=0.000 E(IMPR)=1001.126 E(VDW )=45.685 E(CDIH)=43.771 | | E(NOE )=2709.836 E(PLAN)=258.937 | ------------------------------------------------------------------------------- NBONDS: found 9504 intra-atom interactions NBONDS: found 9501 intra-atom interactions NBONDS: found 9517 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9586 intra-atom interactions NBONDS: found 9601 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14812.587 E(kin)=6043.388 temperature=2994.752 | | Etotal =8769.199 grad(E)=212.845 E(BOND)=2142.451 E(ANGL)=2693.283 | | E(DIHE)=0.000 E(IMPR)=1078.909 E(VDW )=49.267 E(CDIH)=41.053 | | E(NOE )=2469.363 E(PLAN)=294.874 | ------------------------------------------------------------------------------- NBONDS: found 9625 intra-atom interactions NBONDS: found 9652 intra-atom interactions NBONDS: found 9644 intra-atom interactions NBONDS: found 9651 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 20:23:51 created by user: X-PLOR>ATOM 1 P GUA 1 14.312 5.809 5.910 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 12.713 4.274 8.452 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 11.726 2.327 10.056 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 11.338 6.463 5.744 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 12.470 6.124 7.889 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 11.749 2.435 9.366 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.950 4.575 5.643 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.683 4.454 6.562 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 11.185 4.391 6.028 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 9.719 4.265 6.752 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 11.547 3.609 5.916 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 10.588 3.346 6.600 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.334 4.052 5.206 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 9.933 5.275 6.022 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.204 3.738 4.368 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.762 1.261 4.580 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 11.079 3.893 2.489 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.862 3.541 2.153 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.743 0.701 3.592 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.924 1.071 2.655 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.647 2.277 2.200 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.617 4.176 1.167 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.548 3.366 1.612 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.085 4.253 2.365 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.389 4.707 0.777 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.153 5.120 2.547 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 13.175 3.814 2.458 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.074 4.876 2.743 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 9.056 5.060 6.090 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 9.797 4.271 4.445 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.635 2.845 4.824 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.283 2.077 5.849 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 9.895 5.283 4.877 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 11.303 4.201 5.027 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 10.621 3.216 4.934 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.573 2.134 6.603 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 9.933 3.084 7.115 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.810 1.465 7.804 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 12.232 4.286 6.956 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.931 2.742 6.121 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.127 2.261 6.958 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 8.624 3.291 5.635 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 9.404 0.423 7.133 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.451 0.857 5.889 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 8.007 0.135 6.353 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 8.605 1.976 4.853 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.340 0.184 5.266 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.800 1.277 3.974 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 10.128 0.700 4.344 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.533 -0.095 3.609 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.346 1.122 2.991 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 10.226 -0.416 1.995 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.418 0.651 1.704 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 8.648 -0.616 3.263 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 9.466 -0.547 1.171 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.102 2.167 1.814 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 9.236 2.571 0.808 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.772 2.937 1.282 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 9.258 2.251 0.453 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 8.704 3.201 3.208 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.926 1.915 3.488 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 10.294 1.950 4.300 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.036 2.683 3.834 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 7.939 0.432 5.163 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 8.242 -0.424 4.426 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 9.054 0.271 5.056 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 8.410 1.212 5.450 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.411 0.825 5.960 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 7.646 2.026 4.222 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.211 1.240 6.385 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 8.082 -1.670 7.768 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 7.788 -1.257 8.173 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 7.872 -0.624 7.869 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.594 -2.691 6.181 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.995 -2.962 5.920 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.353 -1.701 5.207 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 8.391 -3.362 5.523 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 6.745 -2.067 5.848 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.489 -2.683 4.870 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.366 -2.758 4.218 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 7.531 -1.435 3.739 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.829 -1.649 3.516 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.093 -0.746 3.508 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 6.946 0.190 3.999 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.604 -0.657 3.753 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.703 -1.073 3.030 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.307 -2.159 2.621 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.064 1.397 2.018 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.804 2.236 2.755 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 7.252 2.952 0.514 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.697 0.397 2.310 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.654 1.065 0.834 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 7.872 2.842 2.862 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.249 2.429 2.838 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 6.831 -2.236 3.877 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.835 -1.934 3.362 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.211 -3.383 3.931 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.817 -2.269 4.748 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 6.686 -1.518 5.624 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 7.327 -2.412 3.938 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 8.107 -3.255 4.333 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.194 -3.550 5.961 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.726 -6.513 5.242 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 6.766 -4.630 6.165 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.692 -4.919 4.395 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.032 -5.406 3.670 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.029 -3.442 4.131 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.158 -5.337 4.323 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 5.353 -4.741 3.162 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.092 -4.200 4.214 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.298 -3.663 2.767 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.896 -3.486 1.109 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 4.700 -3.238 2.012 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 5.770 -2.163 2.250 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.286 -1.681 1.659 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 5.226 -2.974 0.292 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 5.048 -1.932 0.415 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.124 -3.232 -0.538 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.681 0.787 0.405 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 4.921 0.398 1.055 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.396 1.180 0.649 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.346 0.969 1.900 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.134 0.602 0.169 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.718 2.445 0.593 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.869 -0.906 1.636 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 5.269 -1.664 3.109 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.271 -1.839 3.170 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.016 -4.374 2.323 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.664 -4.076 1.534 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 3.936 -3.970 3.265 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.186 -4.819 2.372 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.733 -4.189 3.901 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.167 -4.242 2.766 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 5.148 -5.833 2.777 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 3.796 -6.561 3.744 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.043 -6.201 4.384 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 3.659 -6.283 5.237 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 3.178 -4.711 4.605 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.590 -5.252 3.305 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.127 -4.539 3.205 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 3.728 -5.192 3.111 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.874 -5.479 2.259 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 3.097 -6.500 1.216 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 3.098 -5.779 0.264 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.231 -4.885 0.659 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 3.181 -4.669 0.578 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.734 -3.175 1.022 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.731 -2.978 2.139 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 1.648 -2.504 -0.838 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.559 -3.390 -1.829 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.744 -2.985 -1.984 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.895 -3.226 -2.291 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.241 -1.237 -0.933 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.530 -0.461 0.134 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.778 -0.556 -1.853 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.711 -0.830 2.290 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.335 1.063 1.269 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.495 -0.606 3.211 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 3.356 -3.357 0.133 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.418 -2.954 2.542 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 3.735 -3.918 0.961 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 1.680 -5.661 -0.088 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.941 -4.380 1.304 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.305 -5.481 1.787 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.488 -6.170 -0.371 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.382 -5.494 1.723 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.695 -4.393 2.218 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 2.653 -5.976 0.792 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.541 -7.557 1.914 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.773 -8.231 0.189 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 0.921 -8.037 1.115 1.00 0.00 A 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1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -4.584 -7.260 -3.288 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.476 -6.265 0.145 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.187 -4.713 0.438 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.040 -5.864 1.459 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -8.008 -4.811 0.720 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -7.438 -5.595 2.349 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -6.685 -5.786 2.200 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.456 -5.701 -1.692 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -6.704 -5.631 -2.500 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -8.459 -5.424 -2.487 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.688 -6.576 -0.147 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -9.463 -6.710 -1.220 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.455 -7.606 1.403 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -9.139 -5.185 1.435 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.689 -5.115 -1.191 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -9.674 -7.164 -0.175 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -10.892 -5.407 0.806 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -10.395 -5.236 2.616 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -11.760 -4.839 0.217 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.664 -4.146 1.844 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -9.132 -3.596 3.646 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -9.784 -3.194 1.708 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -9.798 -4.407 2.240 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.942 -4.714 0.575 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -9.086 -4.833 1.167 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -8.838 -5.032 3.534 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.308 -3.901 4.272 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -9.067 -6.441 2.974 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.812 -6.529 3.095 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.250 -7.150 1.483 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.264 -4.816 4.390 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.562 -5.056 -1.222 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.729 -5.422 0.049 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.311 -4.123 3.222 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.277 -2.762 -0.335 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.194 -3.583 2.971 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -12.281 -4.015 -1.193 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -11.059 -5.068 0.772 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -11.465 -4.075 -1.986 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -12.440 -5.226 -1.479 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.825 -5.865 0.583 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -11.992 -7.159 -1.433 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -13.321 -6.435 1.453 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.137 -4.655 0.577 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.406 -4.001 3.848 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.636 -5.293 3.304 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -13.979 -4.932 1.838 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -14.730 -2.888 0.274 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.508 -3.189 2.564 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -15.211 -3.129 2.309 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -12.960 -2.362 3.766 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.635 -1.954 2.560 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -13.621 -3.510 4.931 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -12.955 -3.299 5.413 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.816 -3.312 0.643 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.052 -4.743 4.014 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.195 -2.388 6.428 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -16.142 -4.131 1.374 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.567 -3.431 4.117 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.138 -4.538 3.398 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.466 -2.862 4.636 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -14.790 -4.551 5.845 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.327 -4.035 -1.330 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.308 -4.059 2.958 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -12.102 -1.828 5.638 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -12.808 -1.094 2.533 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.118 -2.798 4.590 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.990 -1.849 4.507 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -12.527 -2.317 5.751 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.900 -0.419 2.645 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.364 -2.459 0.536 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.401 -1.940 0.409 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -14.713 -0.650 6.560 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.940 -0.768 -0.027 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -14.909 -0.386 5.498 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.322 1.016 4.049 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -14.543 0.396 5.653 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.485 0.240 3.872 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -13.166 0.496 4.929 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -14.873 0.422 2.908 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -13.862 0.935 1.013 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.309 0.793 1.948 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.031 1.727 0.279 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -14.523 0.189 0.631 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.368 -1.207 -1.340 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.844 0.690 1.307 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.520 0.864 2.627 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.340 2.500 1.126 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.520 0.482 -0.690 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.744 -0.836 -0.545 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.210 -0.126 4.779 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.951 0.275 -1.336 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.923 -1.780 -1.614 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -13.996 -0.271 3.606 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -14.770 -1.300 0.477 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.959 -0.895 1.293 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.279 -1.170 1.001 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.949 2.112 1.906 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.806 1.741 2.479 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.276 1.585 -0.136 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.873 2.209 0.193 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.117 0.371 1.719 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -14.095 0.871 1.503 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.560 1.532 4.906 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -12.674 2.388 4.745 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.572 2.947 3.442 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.330 2.958 4.265 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -12.403 4.023 4.083 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -12.816 4.967 1.126 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.451 4.972 5.019 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.880 4.155 3.242 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -12.218 5.561 1.058 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -9.443 4.881 4.580 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.557 4.635 1.795 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.860 4.296 -0.077 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.015 5.086 2.415 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.395 4.097 1.271 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -12.478 3.240 -0.116 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.262 2.428 1.381 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.984 4.832 3.608 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.320 5.146 2.792 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.225 4.917 1.938 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -12.555 4.847 3.622 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -12.279 4.464 4.988 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.600 4.946 0.752 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.593 4.290 1.063 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.015 3.467 -1.908 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -10.210 5.370 3.428 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.535 5.291 1.886 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -10.664 4.968 2.817 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -10.963 5.848 4.056 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.840 5.558 1.436 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -9.849 4.541 3.044 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.779 5.481 0.829 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -9.731 6.702 2.553 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -8.487 7.082 4.755 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -9.227 6.596 4.584 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -7.664 5.686 3.094 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.620 7.787 0.205 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -7.947 7.465 1.917 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.930 6.653 2.496 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.178 6.183 2.081 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.475 6.405 3.801 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -6.870 6.683 2.104 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -6.960 6.636 2.345 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -7.326 5.519 1.061 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.635 6.469 -0.554 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.446 7.326 -0.927 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.371 7.473 0.478 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -8.079 7.147 -1.364 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -5.818 7.650 -1.332 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.633 8.086 -0.597 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -9.012 7.797 -0.677 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.880 8.176 -1.964 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -10.232 7.373 -2.159 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -9.712 7.663 -2.533 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.418 6.914 -1.550 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -8.808 6.842 1.416 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -8.073 6.514 2.082 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.364 6.485 1.072 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -5.738 7.156 2.769 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.471 6.023 0.629 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.445 6.454 1.664 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.280 7.766 2.068 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.211 6.864 1.654 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.202 4.845 0.530 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.370 7.810 0.327 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.319 7.411 0.535 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -5.479 8.765 2.376 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.817 7.820 -3.411 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.531 6.600 0.472 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -5.273 7.129 -0.865 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.161 8.462 -2.116 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.992 7.789 -2.040 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.397 7.780 -1.626 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.001 6.837 -0.364 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.911 6.941 -1.641 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.589 7.610 0.106 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.562 5.677 -0.449 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.059 6.762 -0.498 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.992 5.659 -3.974 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -3.114 7.579 -2.907 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -3.605 7.250 -0.391 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.545 5.249 -4.092 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -3.903 6.620 0.166 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -5.068 7.536 -4.216 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.923 7.672 -4.173 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.344 7.450 -3.274 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -6.767 6.245 -4.785 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.488 7.522 -3.372 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.286 6.898 0.429 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -6.051 5.612 -1.231 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -5.031 5.202 -0.127 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.791 7.025 -1.956 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.443 7.488 -0.077 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.533 7.383 -1.502 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -4.349 7.889 -1.264 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.211 7.183 -2.185 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.988 6.034 -2.677 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -2.938 6.986 0.351 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.893 6.751 -3.079 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -2.987 7.943 -3.224 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -4.055 7.314 -5.062 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.194 6.534 -0.751 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.949 5.919 -4.221 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -3.319 5.515 -3.509 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.182 6.484 -2.318 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.677 6.109 -3.224 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -2.269 4.747 -4.472 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.429 3.967 -4.732 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -1.238 5.169 -3.452 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -1.740 4.382 -3.034 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.674 4.169 -2.222 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.874 4.374 -0.396 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.565 4.160 -0.576 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -2.396 3.026 -3.279 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.015 2.557 -3.716 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.150 2.982 -0.181 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -2.871 2.965 -2.659 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.477 2.811 0.096 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -2.208 2.219 -1.719 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.479 1.866 0.379 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.222 4.462 0.594 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -1.603 4.397 -0.311 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.283 4.721 -2.318 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.461 3.773 -3.257 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.338 3.737 -4.356 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.321 4.369 -4.241 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -1.476 5.335 -3.500 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.208 4.723 -1.510 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.388 5.151 -2.604 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -2.323 4.471 -6.172 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -2.004 4.535 -6.682 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -1.773 5.149 -7.478 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.112 4.348 -5.396 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.080 3.815 -5.703 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.304 3.802 -5.281 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.751 4.194 -5.757 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.705 1.686 -6.008 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -1.106 2.571 -7.069 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -1.060 1.251 -6.196 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.859 1.968 -4.613 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.445 1.030 -3.796 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -0.787 1.942 -4.637 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.897 2.709 -2.358 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.832 2.765 -3.602 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.217 2.610 -2.403 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.175 0.871 -1.508 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.273 1.275 -0.678 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.895 1.980 0.250 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.631 2.432 -0.829 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.119 1.824 -0.145 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.506 1.663 -0.735 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.078 3.061 -3.404 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 0.090 3.174 -0.803 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.615 1.508 -5.762 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.340 1.695 -4.470 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 1.153 2.036 -5.697 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 -0.402 -0.019 -5.760 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.372 2.697 -5.665 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.805 3.015 -4.070 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 -0.497 2.374 -5.623 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 0.455 2.358 -7.657 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.745 3.320 -8.057 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 2.527 4.265 -7.264 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.335 2.106 -7.015 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.897 0.796 -6.659 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.150 0.585 -7.222 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.989 2.872 -5.562 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.407 -1.042 -6.341 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.228 0.159 -5.968 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.440 -0.406 -6.236 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.411 0.557 -4.665 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.488 -1.033 -3.803 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.403 -0.037 -4.650 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 2.227 2.889 -3.513 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.795 1.298 -4.081 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.318 -0.856 -4.516 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.517 -2.103 -3.473 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.313 1.044 -1.842 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.362 2.195 -2.229 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.894 1.432 -0.566 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.466 1.175 -0.578 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.438 1.168 -0.504 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.903 2.448 -1.895 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.092 2.012 -1.437 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 1.753 -0.475 -5.035 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.911 -0.619 -4.397 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.309 -1.489 -6.023 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.894 -0.658 -5.493 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.427 0.559 -5.765 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.183 0.010 -5.114 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.417 -0.326 -6.382 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.191 -0.591 -7.863 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 2.883 -1.017 -7.787 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.055 0.535 -8.350 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.365 -0.756 -6.562 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.727 -0.509 -7.129 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 3.690 -0.090 -5.280 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 5.056 0.514 -6.606 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 4.172 -1.559 -5.442 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.571 -0.368 -5.789 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.374 -2.345 -4.685 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.426 -0.714 -4.120 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.840 -1.791 -3.090 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.380 0.051 -3.487 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 4.146 1.169 -3.841 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.843 0.063 -3.449 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.745 0.231 -2.869 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.492 -2.839 -3.662 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.494 0.324 -2.236 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.934 0.069 -0.682 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.497 1.369 -2.139 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 5.032 1.863 -1.589 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.042 1.015 -3.141 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.180 1.406 -2.282 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.229 -1.729 -4.810 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.409 -1.127 -3.317 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.778 -2.243 -4.038 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.045 -2.490 -4.724 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.516 -1.346 -5.539 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.831 0.101 -5.141 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.583 -1.025 -5.465 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.592 -2.611 -7.023 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.131 -2.914 -7.277 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.505 -0.335 -7.010 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 7.519 -0.715 -5.554 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.888 -3.222 -4.858 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 5.645 -3.827 -4.280 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.357 -2.320 -5.360 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.608 -3.171 -4.198 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.339 -3.497 -4.371 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.766 -3.012 -3.564 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.690 -2.576 -4.055 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.832 -2.720 -2.468 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.715 -2.451 -2.001 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.870 -0.042 -2.897 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.509 0.120 -2.168 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.086 0.683 -1.198 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.766 -1.702 0.503 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.289 -1.843 0.112 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.625 -1.295 0.989 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.402 1.603 -0.689 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.594 0.684 0.538 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.560 1.536 -1.637 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.005 2.648 -0.864 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 8.040 -1.777 -2.614 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.719 0.993 -3.733 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 7.044 -2.650 -2.956 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.171 -1.163 -3.434 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.053 -1.302 -4.390 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 9.389 -1.477 -2.995 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 9.149 -3.244 -3.267 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.555 -1.952 -3.521 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 9.401 -2.705 -3.627 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 6.991 -2.344 -3.470 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 9.332 -1.288 -4.839 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 8.866 -1.216 -6.463 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 9.711 -3.560 -6.175 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.900 -3.159 -5.256 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.566 -2.351 -4.030 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.837 -3.727 -3.273 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.904 -2.083 -3.050 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.805 -2.578 -4.115 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.622 -2.000 -2.856 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.463 -2.359 -2.831 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.621 -2.225 -0.934 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.770 -2.797 -0.934 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.708 -1.667 -0.978 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 9.982 -2.081 -1.111 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.213 -0.008 -2.227 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.350 -1.958 -2.264 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.287 0.533 -0.840 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 10.268 -0.803 -0.697 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.437 0.774 -0.056 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.805 1.300 -2.069 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 8.474 3.120 -1.026 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.455 -0.813 -0.719 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 7.689 2.845 -0.203 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.029 0.901 -2.636 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 7.942 1.382 -2.415 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 11.310 -2.807 -1.144 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 11.267 -1.744 0.130 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.805 0.167 -1.046 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.003 1.217 -2.577 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.917 -1.023 -2.079 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.320 -0.054 -2.533 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.857 -0.597 -3.739 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.653 -3.998 -2.756 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.074 -2.485 -3.386 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.138 -1.979 -1.960 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 12.848 -2.600 -1.288 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.856 -0.319 -1.891 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 13.092 -1.256 -1.633 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 13.479 -2.749 -1.293 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 14.229 -1.123 -0.528 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.537 -3.462 -0.255 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.841 -1.790 0.061 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.238 2.320 -1.307 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.661 -0.058 0.751 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.256 0.850 0.327 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.647 2.161 -1.978 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.392 2.345 -1.184 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.415 3.158 -0.282 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.620 0.960 1.302 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 12.370 1.753 -0.718 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.333 3.817 -0.382 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.030 3.168 -0.192 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.290 2.750 -0.471 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.443 3.093 -0.437 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 10.964 2.548 -2.295 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.057 2.276 -0.873 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 12.891 -0.901 1.410 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.138 1.270 1.110 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.432 3.584 -0.036 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.198 2.717 -0.106 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 13.645 0.863 -1.230 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.763 0.237 0.143 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.688 1.897 -1.338 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.551 1.109 -1.233 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 =8804.640 grad(E)=212.463 E(BOND)=2315.805 E(ANGL)=2723.634 | | E(DIHE)=0.000 E(IMPR)=1049.139 E(VDW )=50.337 E(CDIH)=48.151 | | E(NOE )=2337.070 E(PLAN)=280.504 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 8804.64 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 20982 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =29732.366 grad(E)=211.138 E(BOND)=2829.687 E(ANGL)=9104.963 | | E(DIHE)=0.000 E(IMPR)=1469.359 E(VDW )=224.139 E(CDIH)=1894.514 | | E(NOE )=13829.935 E(PLAN)=379.769 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 29732.4 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00000 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 9682 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16459.192 E(kin)=5771.091 temperature=2859.818 | | Etotal =10688.101 grad(E)=241.524 E(BOND)=2315.805 E(ANGL)=2723.634 | | E(DIHE)=0.000 E(IMPR)=1049.139 E(VDW )=55.905 E(CDIH)=1926.044 | | E(NOE )=2337.070 E(PLAN)=280.504 | ------------------------------------------------------------------------------- NBONDS: found 9699 intra-atom interactions NBONDS: found 9733 intra-atom interactions NBONDS: found 9745 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9653 intra-atom interactions NBONDS: found 9657 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9734 intra-atom interactions NBONDS: found 9741 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14567.589 E(kin)=6117.417 temperature=3031.437 | | Etotal =8450.173 grad(E)=211.953 E(BOND)=2090.302 E(ANGL)=2942.464 | | E(DIHE)=0.000 E(IMPR)=1012.544 E(VDW )=63.593 E(CDIH)=59.266 | | E(NOE )=2107.273 E(PLAN)=174.732 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02761 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9753 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14574.697 E(kin)=6117.417 temperature=3031.437 | | Etotal =8457.280 grad(E)=211.954 E(BOND)=2090.302 E(ANGL)=2942.464 | | E(DIHE)=0.000 E(IMPR)=1012.544 E(VDW )=70.700 E(CDIH)=59.266 | | E(NOE )=2107.273 E(PLAN)=174.732 | ------------------------------------------------------------------------------- NBONDS: found 9753 intra-atom interactions NBONDS: found 9826 intra-atom interactions NBONDS: found 9855 intra-atom interactions NBONDS: found 9929 intra-atom interactions NBONDS: found 9970 intra-atom interactions NBONDS: found 10040 intra-atom interactions NBONDS: found 10130 intra-atom interactions NBONDS: found 10075 intra-atom interactions NBONDS: found 10060 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14040.030 E(kin)=5778.072 temperature=2863.277 | | Etotal =8261.958 grad(E)=199.832 E(BOND)=2001.894 E(ANGL)=2787.924 | | E(DIHE)=0.000 E(IMPR)=905.702 E(VDW )=86.286 E(CDIH)=49.088 | | E(NOE )=2252.236 E(PLAN)=178.828 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.987337 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10050 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14049.787 E(kin)=5778.072 temperature=2863.277 | | Etotal =8271.716 grad(E)=199.833 E(BOND)=2001.894 E(ANGL)=2787.924 | | E(DIHE)=0.000 E(IMPR)=905.702 E(VDW )=96.043 E(CDIH)=49.088 | | E(NOE )=2252.236 E(PLAN)=178.828 | ------------------------------------------------------------------------------- NBONDS: found 10082 intra-atom interactions NBONDS: found 10127 intra-atom interactions NBONDS: found 10089 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10100 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10158 intra-atom interactions NBONDS: found 10201 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13886.273 E(kin)=5642.232 temperature=2795.963 | | Etotal =8244.042 grad(E)=205.639 E(BOND)=2003.059 E(ANGL)=2751.841 | | E(DIHE)=0.000 E(IMPR)=950.287 E(VDW )=109.067 E(CDIH)=51.981 | | E(NOE )=2175.690 E(PLAN)=202.117 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.981040 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10229 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13898.709 E(kin)=5642.232 temperature=2795.963 | | Etotal =8256.477 grad(E)=205.639 E(BOND)=2003.059 E(ANGL)=2751.841 | | E(DIHE)=0.000 E(IMPR)=950.287 E(VDW )=121.503 E(CDIH)=51.981 | | E(NOE )=2175.690 E(PLAN)=202.117 | ------------------------------------------------------------------------------- NBONDS: found 10224 intra-atom interactions NBONDS: found 10299 intra-atom interactions NBONDS: found 10373 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10442 intra-atom interactions NBONDS: found 10475 intra-atom interactions NBONDS: found 10389 intra-atom interactions NBONDS: found 10411 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13887.202 E(kin)=5521.313 temperature=2736.042 | | Etotal =8365.890 grad(E)=204.280 E(BOND)=1975.291 E(ANGL)=2784.779 | | E(DIHE)=0.000 E(IMPR)=944.885 E(VDW )=126.782 E(CDIH)=81.164 | | E(NOE )=2245.961 E(PLAN)=207.028 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.977158 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10434 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13901.687 E(kin)=5521.313 temperature=2736.042 | | Etotal =8380.374 grad(E)=204.280 E(BOND)=1975.291 E(ANGL)=2784.779 | | E(DIHE)=0.000 E(IMPR)=944.885 E(VDW )=141.267 E(CDIH)=81.164 | | E(NOE )=2245.961 E(PLAN)=207.028 | ------------------------------------------------------------------------------- NBONDS: found 10397 intra-atom interactions NBONDS: found 10311 intra-atom interactions NBONDS: found 10287 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10222 intra-atom interactions NBONDS: found 10236 intra-atom interactions NBONDS: found 10212 intra-atom interactions NBONDS: found 10278 intra-atom interactions NBONDS: found 10292 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=13224.024 E(kin)=5611.297 temperature=2780.633 | | Etotal =7612.727 grad(E)=193.387 E(BOND)=1934.886 E(ANGL)=2469.770 | | E(DIHE)=0.000 E(IMPR)=833.421 E(VDW )=124.238 E(CDIH)=69.124 | | E(NOE )=1960.804 E(PLAN)=220.483 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01114 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($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 10282 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13238.102 E(kin)=5611.297 temperature=2780.633 | | Etotal =7626.805 grad(E)=193.386 E(BOND)=1934.886 E(ANGL)=2469.770 | | E(DIHE)=0.000 E(IMPR)=833.421 E(VDW )=138.316 E(CDIH)=69.124 | | E(NOE )=1960.804 E(PLAN)=220.483 | ------------------------------------------------------------------------------- NBONDS: found 10280 intra-atom interactions NBONDS: found 10219 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10384 intra-atom interactions NBONDS: found 10370 intra-atom interactions NBONDS: found 10324 intra-atom interactions NBONDS: found 10256 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10282 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12850.066 E(kin)=5610.619 temperature=2780.297 | | Etotal =7239.447 grad(E)=189.708 E(BOND)=1829.276 E(ANGL)=2560.228 | | E(DIHE)=0.000 E(IMPR)=740.308 E(VDW )=125.572 E(CDIH)=87.259 | | E(NOE )=1711.724 E(PLAN)=185.079 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02974 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10239 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12864.215 E(kin)=5610.619 temperature=2780.297 | | Etotal =7253.597 grad(E)=189.708 E(BOND)=1829.276 E(ANGL)=2560.228 | | E(DIHE)=0.000 E(IMPR)=740.308 E(VDW )=139.721 E(CDIH)=87.259 | | E(NOE )=1711.724 E(PLAN)=185.079 | ------------------------------------------------------------------------------- NBONDS: found 10227 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10374 intra-atom interactions NBONDS: found 10366 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10292 intra-atom interactions NBONDS: found 10250 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12307.073 E(kin)=5552.996 temperature=2751.743 | | Etotal =6754.076 grad(E)=191.886 E(BOND)=1782.037 E(ANGL)=2219.621 | | E(DIHE)=0.000 E(IMPR)=734.261 E(VDW )=142.948 E(CDIH)=68.648 | | E(NOE )=1592.843 E(PLAN)=213.718 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.03839 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10218 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12323.226 E(kin)=5552.996 temperature=2751.743 | | Etotal =6770.230 grad(E)=191.886 E(BOND)=1782.037 E(ANGL)=2219.621 | | E(DIHE)=0.000 E(IMPR)=734.261 E(VDW )=159.101 E(CDIH)=68.648 | | E(NOE )=1592.843 E(PLAN)=213.718 | ------------------------------------------------------------------------------- NBONDS: found 10214 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10208 intra-atom interactions NBONDS: found 10158 intra-atom interactions NBONDS: found 10187 intra-atom interactions NBONDS: found 10221 intra-atom interactions NBONDS: found 10213 intra-atom interactions NBONDS: found 10244 intra-atom interactions NBONDS: found 10220 intra-atom interactions NBONDS: found 10164 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12225.703 E(kin)=5259.886 temperature=2606.494 | | Etotal =6965.817 grad(E)=190.302 E(BOND)=1778.799 E(ANGL)=2234.029 | | E(DIHE)=0.000 E(IMPR)=722.995 E(VDW )=151.463 E(CDIH)=107.512 | | E(NOE )=1704.072 E(PLAN)=266.946 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00250 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10135 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12242.773 E(kin)=5259.886 temperature=2606.494 | | Etotal =6982.887 grad(E)=190.303 E(BOND)=1778.799 E(ANGL)=2234.029 | | E(DIHE)=0.000 E(IMPR)=722.995 E(VDW )=168.533 E(CDIH)=107.512 | | E(NOE )=1704.072 E(PLAN)=266.946 | ------------------------------------------------------------------------------- NBONDS: found 10097 intra-atom interactions NBONDS: found 10127 intra-atom interactions NBONDS: found 10127 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10122 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10159 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12042.763 E(kin)=5124.744 temperature=2539.526 | | Etotal =6918.018 grad(E)=186.032 E(BOND)=1559.731 E(ANGL)=2548.999 | | E(DIHE)=0.000 E(IMPR)=738.544 E(VDW )=168.685 E(CDIH)=64.083 | | E(NOE )=1622.734 E(PLAN)=215.243 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.995893 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10176 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12061.775 E(kin)=5124.744 temperature=2539.526 | | Etotal =6937.031 grad(E)=186.034 E(BOND)=1559.731 E(ANGL)=2548.999 | | E(DIHE)=0.000 E(IMPR)=738.544 E(VDW )=187.698 E(CDIH)=64.083 | | E(NOE )=1622.734 E(PLAN)=215.243 | ------------------------------------------------------------------------------- NBONDS: found 10119 intra-atom interactions NBONDS: found 10124 intra-atom interactions NBONDS: found 10076 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9984 intra-atom interactions NBONDS: found 10039 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10073 intra-atom interactions NBONDS: found 10041 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11789.631 E(kin)=4885.017 temperature=2420.731 | | Etotal =6904.614 grad(E)=191.294 E(BOND)=1747.182 E(ANGL)=2378.970 | | E(DIHE)=0.000 E(IMPR)=691.940 E(VDW )=196.301 E(CDIH)=44.060 | | E(NOE )=1675.204 E(PLAN)=170.958 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.968292 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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) NBONDS: found 10058 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11811.928 E(kin)=4885.017 temperature=2420.731 | | Etotal =6926.912 grad(E)=191.295 E(BOND)=1747.182 E(ANGL)=2378.970 | | E(DIHE)=0.000 E(IMPR)=691.940 E(VDW )=218.598 E(CDIH)=44.060 | | E(NOE )=1675.204 E(PLAN)=170.958 | ------------------------------------------------------------------------------- NBONDS: found 10132 intra-atom interactions NBONDS: found 10144 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10191 intra-atom interactions NBONDS: found 10191 intra-atom interactions NBONDS: found 10249 intra-atom interactions NBONDS: found 10262 intra-atom interactions NBONDS: found 10296 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11858.222 E(kin)=4848.887 temperature=2402.827 | | Etotal =7009.335 grad(E)=188.247 E(BOND)=1536.429 E(ANGL)=2419.990 | | E(DIHE)=0.000 E(IMPR)=819.241 E(VDW )=223.532 E(CDIH)=78.526 | | E(NOE )=1701.181 E(PLAN)=230.437 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.980746 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10293 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11883.527 E(kin)=4848.887 temperature=2402.827 | | Etotal =7034.640 grad(E)=188.250 E(BOND)=1536.429 E(ANGL)=2419.990 | | E(DIHE)=0.000 E(IMPR)=819.241 E(VDW )=248.836 E(CDIH)=78.526 | | E(NOE )=1701.181 E(PLAN)=230.437 | ------------------------------------------------------------------------------- NBONDS: found 10237 intra-atom interactions NBONDS: found 10167 intra-atom interactions NBONDS: found 10145 intra-atom interactions NBONDS: found 10172 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10188 intra-atom interactions NBONDS: found 10237 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11690.111 E(kin)=4798.424 temperature=2377.821 | | Etotal =6891.686 grad(E)=189.146 E(BOND)=1564.339 E(ANGL)=2384.841 | | E(DIHE)=0.000 E(IMPR)=752.084 E(VDW )=238.923 E(CDIH)=35.648 | | E(NOE )=1715.551 E(PLAN)=200.301 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.990759 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10249 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11717.140 E(kin)=4798.424 temperature=2377.821 | | Etotal =6918.715 grad(E)=189.147 E(BOND)=1564.339 E(ANGL)=2384.841 | | E(DIHE)=0.000 E(IMPR)=752.084 E(VDW )=265.952 E(CDIH)=35.648 | | E(NOE )=1715.551 E(PLAN)=200.301 | ------------------------------------------------------------------------------- NBONDS: found 10294 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10362 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10392 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10473 intra-atom interactions NBONDS: found 10465 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11285.619 E(kin)=4642.377 temperature=2300.493 | | Etotal =6643.242 grad(E)=186.350 E(BOND)=1637.123 E(ANGL)=2159.610 | | E(DIHE)=0.000 E(IMPR)=681.393 E(VDW )=273.143 E(CDIH)=63.845 | | E(NOE )=1624.530 E(PLAN)=203.598 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.978933 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10451 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11316.512 E(kin)=4642.377 temperature=2300.493 | | Etotal =6674.136 grad(E)=186.351 E(BOND)=1637.123 E(ANGL)=2159.610 | | E(DIHE)=0.000 E(IMPR)=681.393 E(VDW )=304.036 E(CDIH)=63.845 | | E(NOE )=1624.530 E(PLAN)=203.598 | ------------------------------------------------------------------------------- NBONDS: found 10419 intra-atom interactions NBONDS: found 10438 intra-atom interactions NBONDS: found 10390 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10164 intra-atom interactions NBONDS: found 10104 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11055.739 E(kin)=4793.348 temperature=2375.305 | | Etotal =6262.391 grad(E)=180.311 E(BOND)=1327.684 E(ANGL)=2196.636 | | E(DIHE)=0.000 E(IMPR)=710.659 E(VDW )=284.554 E(CDIH)=81.657 | | E(NOE )=1460.334 E(PLAN)=200.867 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.03274 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10041 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11087.939 E(kin)=4793.348 temperature=2375.305 | | Etotal =6294.592 grad(E)=180.311 E(BOND)=1327.684 E(ANGL)=2196.636 | | E(DIHE)=0.000 E(IMPR)=710.659 E(VDW )=316.755 E(CDIH)=81.657 | | E(NOE )=1460.334 E(PLAN)=200.867 | ------------------------------------------------------------------------------- NBONDS: found 10049 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10051 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10081 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10974.887 E(kin)=4371.357 temperature=2166.191 | | Etotal =6603.530 grad(E)=185.861 E(BOND)=1539.872 E(ANGL)=2175.934 | | E(DIHE)=0.000 E(IMPR)=657.842 E(VDW )=320.067 E(CDIH)=77.717 | | E(NOE )=1605.815 E(PLAN)=226.282 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.962751 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 10103 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11011.147 E(kin)=4371.357 temperature=2166.191 | | Etotal =6639.791 grad(E)=185.863 E(BOND)=1539.872 E(ANGL)=2175.934 | | E(DIHE)=0.000 E(IMPR)=657.842 E(VDW )=356.328 E(CDIH)=77.717 | | E(NOE )=1605.815 E(PLAN)=226.282 | ------------------------------------------------------------------------------- NBONDS: found 10070 intra-atom interactions NBONDS: found 10042 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 10006 intra-atom interactions NBONDS: found 10012 intra-atom interactions NBONDS: found 9991 intra-atom interactions NBONDS: found 9987 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10814.107 E(kin)=4560.590 temperature=2259.964 | | Etotal =6253.517 grad(E)=167.319 E(BOND)=1390.592 E(ANGL)=2082.638 | | E(DIHE)=0.000 E(IMPR)=632.035 E(VDW )=342.371 E(CDIH)=82.000 | | E(NOE )=1507.978 E(PLAN)=215.903 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02726 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9956 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10852.878 E(kin)=4560.590 temperature=2259.964 | | Etotal =6292.288 grad(E)=167.324 E(BOND)=1390.592 E(ANGL)=2082.638 | | E(DIHE)=0.000 E(IMPR)=632.035 E(VDW )=381.141 E(CDIH)=82.000 | | E(NOE )=1507.978 E(PLAN)=215.903 | ------------------------------------------------------------------------------- NBONDS: found 9939 intra-atom interactions NBONDS: found 9876 intra-atom interactions NBONDS: found 9871 intra-atom interactions NBONDS: found 9870 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9872 intra-atom interactions NBONDS: found 9875 intra-atom interactions NBONDS: found 9857 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10721.050 E(kin)=4457.196 temperature=2208.728 | | Etotal =6263.854 grad(E)=176.038 E(BOND)=1433.013 E(ANGL)=2089.869 | | E(DIHE)=0.000 E(IMPR)=712.907 E(VDW )=359.549 E(CDIH)=59.098 | | E(NOE )=1395.057 E(PLAN)=214.360 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02732 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9854 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10761.652 E(kin)=4457.196 temperature=2208.728 | | Etotal =6304.456 grad(E)=176.040 E(BOND)=1433.013 E(ANGL)=2089.869 | | E(DIHE)=0.000 E(IMPR)=712.907 E(VDW )=400.151 E(CDIH)=59.098 | | E(NOE )=1395.057 E(PLAN)=214.360 | ------------------------------------------------------------------------------- NBONDS: found 9851 intra-atom interactions NBONDS: found 9841 intra-atom interactions NBONDS: found 9875 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9935 intra-atom interactions NBONDS: found 9942 intra-atom interactions NBONDS: found 9944 intra-atom interactions NBONDS: found 9919 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10565.738 E(kin)=4295.083 temperature=2128.394 | | Etotal =6270.655 grad(E)=167.689 E(BOND)=1432.557 E(ANGL)=2018.185 | | E(DIHE)=0.000 E(IMPR)=647.188 E(VDW )=421.528 E(CDIH)=66.497 | | E(NOE )=1488.532 E(PLAN)=196.169 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01352 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9912 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10613.346 E(kin)=4295.083 temperature=2128.394 | | Etotal =6318.264 grad(E)=167.692 E(BOND)=1432.557 E(ANGL)=2018.185 | | E(DIHE)=0.000 E(IMPR)=647.188 E(VDW )=469.137 E(CDIH)=66.497 | | E(NOE )=1488.532 E(PLAN)=196.169 | ------------------------------------------------------------------------------- NBONDS: found 9882 intra-atom interactions NBONDS: found 9873 intra-atom interactions NBONDS: found 9836 intra-atom interactions NBONDS: found 9809 intra-atom interactions NBONDS: found 9666 intra-atom interactions NBONDS: found 9647 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9696 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10431.023 E(kin)=4189.268 temperature=2075.958 | | Etotal =6241.755 grad(E)=170.537 E(BOND)=1488.180 E(ANGL)=2094.256 | | E(DIHE)=0.000 E(IMPR)=630.386 E(VDW )=404.611 E(CDIH)=41.083 | | E(NOE )=1375.397 E(PLAN)=207.842 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01266 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9696 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10476.338 E(kin)=4189.268 temperature=2075.958 | | Etotal =6287.070 grad(E)=170.532 E(BOND)=1488.180 E(ANGL)=2094.256 | | E(DIHE)=0.000 E(IMPR)=630.386 E(VDW )=449.926 E(CDIH)=41.083 | | E(NOE )=1375.397 E(PLAN)=207.842 | ------------------------------------------------------------------------------- NBONDS: found 9685 intra-atom interactions NBONDS: found 9689 intra-atom interactions NBONDS: found 9643 intra-atom interactions NBONDS: found 9664 intra-atom interactions NBONDS: found 9641 intra-atom interactions NBONDS: found 9675 intra-atom interactions NBONDS: found 9636 intra-atom interactions NBONDS: found 9590 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10227.196 E(kin)=4271.264 temperature=2116.590 | | Etotal =5955.932 grad(E)=158.748 E(BOND)=1236.957 E(ANGL)=1973.821 | | E(DIHE)=0.000 E(IMPR)=552.661 E(VDW )=456.754 E(CDIH)=39.766 | | E(NOE )=1480.404 E(PLAN)=215.570 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.05830 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9577 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10278.788 E(kin)=4271.264 temperature=2116.590 | | Etotal =6007.525 grad(E)=158.753 E(BOND)=1236.957 E(ANGL)=1973.821 | | E(DIHE)=0.000 E(IMPR)=552.661 E(VDW )=508.346 E(CDIH)=39.766 | | E(NOE )=1480.404 E(PLAN)=215.570 | ------------------------------------------------------------------------------- NBONDS: found 9546 intra-atom interactions NBONDS: found 9488 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9510 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9461 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10099.022 E(kin)=3903.256 temperature=1934.227 | | Etotal =6195.765 grad(E)=169.265 E(BOND)=1301.760 E(ANGL)=2024.399 | | E(DIHE)=0.000 E(IMPR)=677.032 E(VDW )=484.202 E(CDIH)=47.192 | | E(NOE )=1472.715 E(PLAN)=188.465 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.991911 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9458 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10153.687 E(kin)=3903.256 temperature=1934.227 | | Etotal =6250.431 grad(E)=169.270 E(BOND)=1301.760 E(ANGL)=2024.399 | | E(DIHE)=0.000 E(IMPR)=677.032 E(VDW )=538.868 E(CDIH)=47.192 | | E(NOE )=1472.715 E(PLAN)=188.465 | ------------------------------------------------------------------------------- NBONDS: found 9422 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9425 intra-atom interactions NBONDS: found 9371 intra-atom interactions NBONDS: found 9356 intra-atom interactions NBONDS: found 9353 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9929.285 E(kin)=3851.310 temperature=1908.486 | | Etotal =6077.975 grad(E)=162.367 E(BOND)=1387.526 E(ANGL)=1886.469 | | E(DIHE)=0.000 E(IMPR)=503.613 E(VDW )=536.277 E(CDIH)=46.943 | | E(NOE )=1499.944 E(PLAN)=217.203 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00447 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9331 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9989.917 E(kin)=3851.310 temperature=1908.486 | | Etotal =6138.607 grad(E)=162.365 E(BOND)=1387.526 E(ANGL)=1886.469 | | E(DIHE)=0.000 E(IMPR)=503.613 E(VDW )=596.909 E(CDIH)=46.943 | | E(NOE )=1499.944 E(PLAN)=217.203 | ------------------------------------------------------------------------------- NBONDS: found 9333 intra-atom interactions NBONDS: found 9373 intra-atom interactions NBONDS: found 9386 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9444 intra-atom interactions NBONDS: found 9463 intra-atom interactions NBONDS: found 9575 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9816.122 E(kin)=3671.603 temperature=1819.433 | | Etotal =6144.519 grad(E)=157.735 E(BOND)=1214.077 E(ANGL)=1916.008 | | E(DIHE)=0.000 E(IMPR)=543.859 E(VDW )=615.681 E(CDIH)=40.266 | | E(NOE )=1581.174 E(PLAN)=233.454 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.983477 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9572 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9885.692 E(kin)=3671.603 temperature=1819.433 | | Etotal =6214.090 grad(E)=157.725 E(BOND)=1214.077 E(ANGL)=1916.008 | | E(DIHE)=0.000 E(IMPR)=543.859 E(VDW )=685.252 E(CDIH)=40.266 | | E(NOE )=1581.174 E(PLAN)=233.454 | ------------------------------------------------------------------------------- NBONDS: found 9616 intra-atom interactions NBONDS: found 9617 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9714 intra-atom interactions NBONDS: found 9616 intra-atom interactions NBONDS: found 9606 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9656.103 E(kin)=3625.866 temperature=1796.769 | | Etotal =6030.237 grad(E)=158.369 E(BOND)=1285.021 E(ANGL)=1914.606 | | E(DIHE)=0.000 E(IMPR)=554.039 E(VDW )=689.504 E(CDIH)=51.200 | | E(NOE )=1316.909 E(PLAN)=218.958 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.998205 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9558 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9733.998 E(kin)=3625.866 temperature=1796.769 | | Etotal =6108.131 grad(E)=158.365 E(BOND)=1285.021 E(ANGL)=1914.606 | | E(DIHE)=0.000 E(IMPR)=554.039 E(VDW )=767.398 E(CDIH)=51.200 | | E(NOE )=1316.909 E(PLAN)=218.958 | ------------------------------------------------------------------------------- NBONDS: found 9623 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9564 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9559 intra-atom interactions NBONDS: found 9612 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9490.685 E(kin)=3519.637 temperature=1744.128 | | Etotal =5971.048 grad(E)=152.759 E(BOND)=1184.370 E(ANGL)=1889.658 | | E(DIHE)=0.000 E(IMPR)=578.222 E(VDW )=686.698 E(CDIH)=32.519 | | E(NOE )=1388.244 E(PLAN)=211.339 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.996644 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9619 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9568.019 E(kin)=3519.637 temperature=1744.128 | | Etotal =6048.382 grad(E)=152.756 E(BOND)=1184.370 E(ANGL)=1889.658 | | E(DIHE)=0.000 E(IMPR)=578.222 E(VDW )=764.031 E(CDIH)=32.519 | | E(NOE )=1388.244 E(PLAN)=211.339 | ------------------------------------------------------------------------------- NBONDS: found 9632 intra-atom interactions NBONDS: found 9605 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9566 intra-atom interactions NBONDS: found 9588 intra-atom interactions NBONDS: found 9581 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9507.554 E(kin)=3411.083 temperature=1690.335 | | Etotal =6096.471 grad(E)=151.403 E(BOND)=1270.710 E(ANGL)=1741.687 | | E(DIHE)=0.000 E(IMPR)=542.400 E(VDW )=731.842 E(CDIH)=56.793 | | E(NOE )=1520.818 E(PLAN)=232.221 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.994315 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9607 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9590.098 E(kin)=3411.083 temperature=1690.335 | | Etotal =6179.015 grad(E)=151.401 E(BOND)=1270.710 E(ANGL)=1741.687 | | E(DIHE)=0.000 E(IMPR)=542.400 E(VDW )=814.386 E(CDIH)=56.793 | | E(NOE )=1520.818 E(PLAN)=232.221 | ------------------------------------------------------------------------------- NBONDS: found 9613 intra-atom interactions NBONDS: found 9668 intra-atom interactions NBONDS: found 9674 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9616 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9623 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9342.392 E(kin)=3425.674 temperature=1697.565 | | Etotal =5916.718 grad(E)=148.625 E(BOND)=1160.274 E(ANGL)=1693.174 | | E(DIHE)=0.000 E(IMPR)=476.735 E(VDW )=807.724 E(CDIH)=79.518 | | E(NOE )=1452.450 E(PLAN)=246.843 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02883 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9604 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9433.242 E(kin)=3425.674 temperature=1697.565 | | Etotal =6007.568 grad(E)=148.626 E(BOND)=1160.274 E(ANGL)=1693.174 | | E(DIHE)=0.000 E(IMPR)=476.735 E(VDW )=898.574 E(CDIH)=79.518 | | E(NOE )=1452.450 E(PLAN)=246.843 | ------------------------------------------------------------------------------- NBONDS: found 9586 intra-atom interactions NBONDS: found 9615 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9521 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9413 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9230.813 E(kin)=3191.687 temperature=1581.615 | | Etotal =6039.126 grad(E)=150.723 E(BOND)=1178.730 E(ANGL)=1731.445 | | E(DIHE)=0.000 E(IMPR)=574.159 E(VDW )=896.703 E(CDIH)=68.775 | | E(NOE )=1365.253 E(PLAN)=224.062 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.988509 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9390 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9331.982 E(kin)=3191.687 temperature=1581.615 | | Etotal =6140.296 grad(E)=150.719 E(BOND)=1178.730 E(ANGL)=1731.445 | | E(DIHE)=0.000 E(IMPR)=574.159 E(VDW )=997.872 E(CDIH)=68.775 | | E(NOE )=1365.253 E(PLAN)=224.062 | ------------------------------------------------------------------------------- NBONDS: found 9416 intra-atom interactions NBONDS: found 9399 intra-atom interactions NBONDS: found 9293 intra-atom interactions NBONDS: found 9301 intra-atom interactions NBONDS: found 9252 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9162.835 E(kin)=3163.413 temperature=1567.604 | | Etotal =5999.422 grad(E)=152.413 E(BOND)=1213.075 E(ANGL)=1614.823 | | E(DIHE)=0.000 E(IMPR)=552.290 E(VDW )=909.331 E(CDIH)=51.647 | | E(NOE )=1405.016 E(PLAN)=253.239 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01136 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9251 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9265.011 E(kin)=3163.413 temperature=1567.604 | | Etotal =6101.598 grad(E)=152.410 E(BOND)=1213.075 E(ANGL)=1614.823 | | E(DIHE)=0.000 E(IMPR)=552.290 E(VDW )=1011.507 E(CDIH)=51.647 | | E(NOE )=1405.016 E(PLAN)=253.239 | ------------------------------------------------------------------------------- NBONDS: found 9189 intra-atom interactions NBONDS: found 9169 intra-atom interactions NBONDS: found 9149 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9050 intra-atom interactions NBONDS: found 8997 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8939.222 E(kin)=2957.805 temperature=1465.716 | | Etotal =5981.417 grad(E)=145.246 E(BOND)=1079.747 E(ANGL)=1602.707 | | E(DIHE)=0.000 E(IMPR)=610.170 E(VDW )=940.936 E(CDIH)=48.912 | | E(NOE )=1460.427 E(PLAN)=238.518 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.977144 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9000 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9045.112 E(kin)=2957.805 temperature=1465.716 | | Etotal =6087.307 grad(E)=145.240 E(BOND)=1079.747 E(ANGL)=1602.707 | | E(DIHE)=0.000 E(IMPR)=610.170 E(VDW )=1046.826 E(CDIH)=48.912 | | E(NOE )=1460.427 E(PLAN)=238.518 | ------------------------------------------------------------------------------- NBONDS: found 8982 intra-atom interactions NBONDS: found 8966 intra-atom interactions NBONDS: found 8995 intra-atom interactions NBONDS: found 8998 intra-atom interactions NBONDS: found 8983 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8937.061 E(kin)=2926.223 temperature=1450.067 | | Etotal =6010.838 grad(E)=140.726 E(BOND)=1022.219 E(ANGL)=1508.238 | | E(DIHE)=0.000 E(IMPR)=627.792 E(VDW )=1040.330 E(CDIH)=100.628 | | E(NOE )=1470.117 E(PLAN)=241.512 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00005 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9013 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9054.117 E(kin)=2926.223 temperature=1450.067 | | Etotal =6127.893 grad(E)=140.729 E(BOND)=1022.219 E(ANGL)=1508.238 | | E(DIHE)=0.000 E(IMPR)=627.792 E(VDW )=1157.386 E(CDIH)=100.628 | | E(NOE )=1470.117 E(PLAN)=241.512 | ------------------------------------------------------------------------------- NBONDS: found 9075 intra-atom interactions NBONDS: found 8979 intra-atom interactions NBONDS: found 8938 intra-atom interactions NBONDS: found 8937 intra-atom interactions NBONDS: found 8876 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8790.490 E(kin)=2727.609 temperature=1351.645 | | Etotal =6062.881 grad(E)=141.539 E(BOND)=1098.564 E(ANGL)=1430.819 | | E(DIHE)=0.000 E(IMPR)=508.997 E(VDW )=1097.174 E(CDIH)=67.430 | | E(NOE )=1604.220 E(PLAN)=255.676 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.965461 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8843 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8914.151 E(kin)=2727.609 temperature=1351.645 | | Etotal =6186.542 grad(E)=141.551 E(BOND)=1098.564 E(ANGL)=1430.819 | | E(DIHE)=0.000 E(IMPR)=508.997 E(VDW )=1220.834 E(CDIH)=67.430 | | E(NOE )=1604.220 E(PLAN)=255.676 | ------------------------------------------------------------------------------- NBONDS: found 8857 intra-atom interactions NBONDS: found 8860 intra-atom interactions NBONDS: found 8969 intra-atom interactions NBONDS: found 9044 intra-atom interactions NBONDS: found 9104 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8747.191 E(kin)=2810.796 temperature=1392.867 | | Etotal =5936.396 grad(E)=135.714 E(BOND)=914.190 E(ANGL)=1444.275 | | E(DIHE)=0.000 E(IMPR)=545.481 E(VDW )=1369.964 E(CDIH)=33.779 | | E(NOE )=1424.606 E(PLAN)=204.100 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.03175 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 9094 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8901.991 E(kin)=2810.796 temperature=1392.867 | | Etotal =6091.195 grad(E)=135.741 E(BOND)=914.190 E(ANGL)=1444.275 | | E(DIHE)=0.000 E(IMPR)=545.481 E(VDW )=1524.764 E(CDIH)=33.779 | | E(NOE )=1424.606 E(PLAN)=204.100 | ------------------------------------------------------------------------------- NBONDS: found 9092 intra-atom interactions NBONDS: found 9130 intra-atom interactions NBONDS: found 9060 intra-atom interactions NBONDS: found 9042 intra-atom interactions NBONDS: found 8992 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8682.503 E(kin)=2514.428 temperature=1246.004 | | Etotal =6168.076 grad(E)=135.587 E(BOND)=977.018 E(ANGL)=1443.045 | | E(DIHE)=0.000 E(IMPR)=657.536 E(VDW )=1357.060 E(CDIH)=61.931 | | E(NOE )=1432.963 E(PLAN)=238.523 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.958465 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8973 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8835.459 E(kin)=2514.428 temperature=1246.004 | | Etotal =6321.031 grad(E)=135.600 E(BOND)=977.018 E(ANGL)=1443.045 | | E(DIHE)=0.000 E(IMPR)=657.536 E(VDW )=1510.015 E(CDIH)=61.931 | | E(NOE )=1432.963 E(PLAN)=238.523 | ------------------------------------------------------------------------------- NBONDS: found 8952 intra-atom interactions NBONDS: found 8950 intra-atom interactions NBONDS: found 8903 intra-atom interactions NBONDS: found 8839 intra-atom interactions NBONDS: found 8789 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8540.271 E(kin)=2570.518 temperature=1273.800 | | Etotal =5969.752 grad(E)=126.857 E(BOND)=901.942 E(ANGL)=1331.503 | | E(DIHE)=0.000 E(IMPR)=536.047 E(VDW )=1458.275 E(CDIH)=59.390 | | E(NOE )=1445.262 E(PLAN)=237.335 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01904 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8785 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8705.528 E(kin)=2570.518 temperature=1273.800 | | Etotal =6135.009 grad(E)=126.869 E(BOND)=901.942 E(ANGL)=1331.503 | | E(DIHE)=0.000 E(IMPR)=536.047 E(VDW )=1623.532 E(CDIH)=59.390 | | E(NOE )=1445.262 E(PLAN)=237.335 | ------------------------------------------------------------------------------- NBONDS: found 8777 intra-atom interactions NBONDS: found 8798 intra-atom interactions NBONDS: found 8792 intra-atom interactions NBONDS: found 8710 intra-atom interactions NBONDS: found 8751 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8484.953 E(kin)=2378.070 temperature=1178.433 | | Etotal =6106.883 grad(E)=127.099 E(BOND)=918.475 E(ANGL)=1331.985 | | E(DIHE)=0.000 E(IMPR)=587.587 E(VDW )=1464.778 E(CDIH)=21.140 | | E(NOE )=1521.191 E(PLAN)=261.727 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.982028 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8703 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8649.434 E(kin)=2378.070 temperature=1178.433 | | Etotal =6271.364 grad(E)=127.106 E(BOND)=918.475 E(ANGL)=1331.985 | | E(DIHE)=0.000 E(IMPR)=587.587 E(VDW )=1629.259 E(CDIH)=21.140 | | E(NOE )=1521.191 E(PLAN)=261.727 | ------------------------------------------------------------------------------- NBONDS: found 8667 intra-atom interactions NBONDS: found 8674 intra-atom interactions NBONDS: found 8645 intra-atom interactions NBONDS: found 8632 intra-atom interactions NBONDS: found 8645 intra-atom interactions NBONDS: found 8674 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8409.861 E(kin)=2346.094 temperature=1162.588 | | Etotal =6063.766 grad(E)=126.486 E(BOND)=879.123 E(ANGL)=1289.588 | | E(DIHE)=0.000 E(IMPR)=547.285 E(VDW )=1477.505 E(CDIH)=46.379 | | E(NOE )=1541.075 E(PLAN)=282.812 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01095 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8674 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8575.235 E(kin)=2346.094 temperature=1162.588 | | Etotal =6229.141 grad(E)=126.513 E(BOND)=879.123 E(ANGL)=1289.588 | | E(DIHE)=0.000 E(IMPR)=547.285 E(VDW )=1642.880 E(CDIH)=46.379 | | E(NOE )=1541.075 E(PLAN)=282.812 | ------------------------------------------------------------------------------- NBONDS: found 8664 intra-atom interactions NBONDS: found 8631 intra-atom interactions NBONDS: found 8606 intra-atom interactions NBONDS: found 8627 intra-atom interactions NBONDS: found 8591 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8286.854 E(kin)=2263.707 temperature=1121.762 | | Etotal =6023.147 grad(E)=121.764 E(BOND)=924.381 E(ANGL)=1329.272 | | E(DIHE)=0.000 E(IMPR)=475.501 E(VDW )=1379.966 E(CDIH)=51.193 | | E(NOE )=1583.200 E(PLAN)=279.635 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01978 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8529 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8441.244 E(kin)=2263.707 temperature=1121.762 | | Etotal =6177.537 grad(E)=121.761 E(BOND)=924.381 E(ANGL)=1329.272 | | E(DIHE)=0.000 E(IMPR)=475.501 E(VDW )=1534.356 E(CDIH)=51.193 | | E(NOE )=1583.200 E(PLAN)=279.635 | ------------------------------------------------------------------------------- NBONDS: found 8489 intra-atom interactions NBONDS: found 8436 intra-atom interactions NBONDS: found 8415 intra-atom interactions NBONDS: found 8368 intra-atom interactions NBONDS: found 8316 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7887.866 E(kin)=2242.562 temperature=1111.284 | | Etotal =5645.303 grad(E)=112.151 E(BOND)=893.434 E(ANGL)=1186.141 | | E(DIHE)=0.000 E(IMPR)=364.723 E(VDW )=1310.847 E(CDIH)=36.958 | | E(NOE )=1623.180 E(PLAN)=230.021 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.05837 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8289 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8035.082 E(kin)=2242.562 temperature=1111.284 | | Etotal =5792.520 grad(E)=112.170 E(BOND)=893.434 E(ANGL)=1186.141 | | E(DIHE)=0.000 E(IMPR)=364.723 E(VDW )=1458.063 E(CDIH)=36.958 | | E(NOE )=1623.180 E(PLAN)=230.021 | ------------------------------------------------------------------------------- NBONDS: found 8282 intra-atom interactions NBONDS: found 8243 intra-atom interactions NBONDS: found 8202 intra-atom interactions NBONDS: found 8176 intra-atom interactions NBONDS: found 8180 intra-atom interactions NBONDS: found 8118 intra-atom interactions NBONDS: found 8077 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7539.660 E(kin)=2082.874 temperature=1032.152 | | Etotal =5456.786 grad(E)=105.430 E(BOND)=755.150 E(ANGL)=1011.364 | | E(DIHE)=0.000 E(IMPR)=363.702 E(VDW )=1131.243 E(CDIH)=61.364 | | E(NOE )=1950.206 E(PLAN)=183.758 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.03215 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 8062 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7665.178 E(kin)=2082.874 temperature=1032.152 | | Etotal =5582.304 grad(E)=105.443 E(BOND)=755.150 E(ANGL)=1011.364 | | E(DIHE)=0.000 E(IMPR)=363.702 E(VDW )=1256.762 E(CDIH)=61.364 | | E(NOE )=1950.206 E(PLAN)=183.758 | ------------------------------------------------------------------------------- NBONDS: found 8050 intra-atom interactions NBONDS: found 8013 intra-atom interactions NBONDS: found 7956 intra-atom interactions NBONDS: found 7913 intra-atom interactions NBONDS: found 7892 intra-atom interactions NBONDS: found 7851 intra-atom interactions NBONDS: found 7805 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7399.290 E(kin)=1986.765 temperature=984.526 | | Etotal =5412.524 grad(E)=102.945 E(BOND)=598.807 E(ANGL)=980.142 | | E(DIHE)=0.000 E(IMPR)=369.880 E(VDW )=852.663 E(CDIH)=29.737 | | E(NOE )=2500.445 E(PLAN)=80.851 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.03634 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7800 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7491.727 E(kin)=1986.765 temperature=984.526 | | Etotal =5504.962 grad(E)=102.903 E(BOND)=598.807 E(ANGL)=980.142 | | E(DIHE)=0.000 E(IMPR)=369.880 E(VDW )=945.100 E(CDIH)=29.737 | | E(NOE )=2500.445 E(PLAN)=80.851 | ------------------------------------------------------------------------------- NBONDS: found 7815 intra-atom interactions NBONDS: found 7814 intra-atom interactions NBONDS: found 7792 intra-atom interactions NBONDS: found 7793 intra-atom interactions NBONDS: found 7745 intra-atom interactions NBONDS: found 7712 intra-atom interactions NBONDS: found 7721 intra-atom interactions NBONDS: found 7677 intra-atom interactions NBONDS: found 7620 intra-atom interactions NBONDS: found 7586 intra-atom interactions NBONDS: found 7545 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5464.574 E(kin)=2218.676 temperature=1099.447 | | Etotal =3245.898 grad(E)=84.137 E(BOND)=475.576 E(ANGL)=891.463 | | E(DIHE)=0.000 E(IMPR)=354.578 E(VDW )=194.673 E(CDIH)=6.874 | | E(NOE )=1296.900 E(PLAN)=25.834 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.22161 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7505 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5482.062 E(kin)=2218.676 temperature=1099.447 | | Etotal =3263.386 grad(E)=84.145 E(BOND)=475.576 E(ANGL)=891.463 | | E(DIHE)=0.000 E(IMPR)=354.578 E(VDW )=212.161 E(CDIH)=6.874 | | E(NOE )=1296.900 E(PLAN)=25.834 | ------------------------------------------------------------------------------- NBONDS: found 7477 intra-atom interactions NBONDS: found 7455 intra-atom interactions NBONDS: found 7421 intra-atom interactions NBONDS: found 7404 intra-atom interactions NBONDS: found 7373 intra-atom interactions NBONDS: found 7356 intra-atom interactions NBONDS: found 7389 intra-atom interactions NBONDS: found 7395 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3790.208 E(kin)=1907.674 temperature=945.333 | | Etotal =1882.534 grad(E)=69.855 E(BOND)=296.556 E(ANGL)=586.326 | | E(DIHE)=0.000 E(IMPR)=212.100 E(VDW )=154.320 E(CDIH)=15.914 | | E(NOE )=582.080 E(PLAN)=35.237 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.11216 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7384 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3802.574 E(kin)=1907.674 temperature=945.333 | | Etotal =1894.900 grad(E)=69.861 E(BOND)=296.556 E(ANGL)=586.326 | | E(DIHE)=0.000 E(IMPR)=212.100 E(VDW )=166.687 E(CDIH)=15.914 | | E(NOE )=582.080 E(PLAN)=35.237 | ------------------------------------------------------------------------------- NBONDS: found 7418 intra-atom interactions NBONDS: found 7383 intra-atom interactions NBONDS: found 7403 intra-atom interactions NBONDS: found 7370 intra-atom interactions NBONDS: found 7351 intra-atom interactions NBONDS: found 7347 intra-atom interactions NBONDS: found 7398 intra-atom interactions NBONDS: found 7383 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3231.104 E(kin)=1593.976 temperature=789.882 | | Etotal =1637.128 grad(E)=66.491 E(BOND)=283.749 E(ANGL)=552.042 | | E(DIHE)=0.000 E(IMPR)=139.546 E(VDW )=212.143 E(CDIH)=14.080 | | E(NOE )=375.250 E(PLAN)=60.318 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.987352 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7409 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3249.656 E(kin)=1593.976 temperature=789.882 | | Etotal =1655.680 grad(E)=66.495 E(BOND)=283.749 E(ANGL)=552.042 | | E(DIHE)=0.000 E(IMPR)=139.546 E(VDW )=230.695 E(CDIH)=14.080 | | E(NOE )=375.250 E(PLAN)=60.318 | ------------------------------------------------------------------------------- NBONDS: found 7402 intra-atom interactions NBONDS: found 7422 intra-atom interactions NBONDS: found 7444 intra-atom interactions NBONDS: found 7434 intra-atom interactions NBONDS: found 7399 intra-atom interactions NBONDS: found 7385 intra-atom interactions NBONDS: found 7362 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3156.250 E(kin)=1545.734 temperature=765.976 | | Etotal =1610.516 grad(E)=64.980 E(BOND)=238.910 E(ANGL)=528.115 | | E(DIHE)=0.000 E(IMPR)=154.261 E(VDW )=183.544 E(CDIH)=11.292 | | E(NOE )=453.510 E(PLAN)=40.884 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.02130 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7337 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3171.347 E(kin)=1545.734 temperature=765.976 | | Etotal =1625.612 grad(E)=64.990 E(BOND)=238.910 E(ANGL)=528.115 | | E(DIHE)=0.000 E(IMPR)=154.261 E(VDW )=198.641 E(CDIH)=11.292 | | E(NOE )=453.510 E(PLAN)=40.884 | ------------------------------------------------------------------------------- NBONDS: found 7295 intra-atom interactions NBONDS: found 7266 intra-atom interactions NBONDS: found 7224 intra-atom interactions NBONDS: found 7237 intra-atom interactions NBONDS: found 7241 intra-atom interactions NBONDS: found 7250 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2828.048 E(kin)=1376.773 temperature=682.249 | | Etotal =1451.275 grad(E)=59.720 E(BOND)=231.274 E(ANGL)=509.243 | | E(DIHE)=0.000 E(IMPR)=133.068 E(VDW )=161.104 E(CDIH)=13.546 | | E(NOE )=366.504 E(PLAN)=36.535 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.974641 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7271 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2841.245 E(kin)=1376.773 temperature=682.249 | | Etotal =1464.472 grad(E)=59.724 E(BOND)=231.274 E(ANGL)=509.243 | | E(DIHE)=0.000 E(IMPR)=133.068 E(VDW )=174.301 E(CDIH)=13.546 | | E(NOE )=366.504 E(PLAN)=36.535 | ------------------------------------------------------------------------------- NBONDS: found 7339 intra-atom interactions NBONDS: found 7394 intra-atom interactions NBONDS: found 7416 intra-atom interactions NBONDS: found 7471 intra-atom interactions NBONDS: found 7494 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2846.449 E(kin)=1297.301 temperature=642.867 | | Etotal =1549.148 grad(E)=62.198 E(BOND)=242.947 E(ANGL)=560.835 | | E(DIHE)=0.000 E(IMPR)=131.333 E(VDW )=214.247 E(CDIH)=22.807 | | E(NOE )=356.042 E(PLAN)=20.937 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.989026 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7521 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2864.069 E(kin)=1297.301 temperature=642.867 | | Etotal =1566.768 grad(E)=62.201 E(BOND)=242.947 E(ANGL)=560.835 | | E(DIHE)=0.000 E(IMPR)=131.333 E(VDW )=231.868 E(CDIH)=22.807 | | E(NOE )=356.042 E(PLAN)=20.937 | ------------------------------------------------------------------------------- NBONDS: found 7558 intra-atom interactions NBONDS: found 7547 intra-atom interactions NBONDS: found 7528 intra-atom interactions NBONDS: found 7519 intra-atom interactions NBONDS: found 7486 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2673.836 E(kin)=1220.448 temperature=604.783 | | Etotal =1453.388 grad(E)=58.769 E(BOND)=226.563 E(ANGL)=499.570 | | E(DIHE)=0.000 E(IMPR)=165.174 E(VDW )=210.112 E(CDIH)=11.464 | | E(NOE )=325.825 E(PLAN)=14.680 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00797 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7482 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2689.985 E(kin)=1220.448 temperature=604.783 | | Etotal =1469.536 grad(E)=58.781 E(BOND)=226.563 E(ANGL)=499.570 | | E(DIHE)=0.000 E(IMPR)=165.174 E(VDW )=226.261 E(CDIH)=11.464 | | E(NOE )=325.825 E(PLAN)=14.680 | ------------------------------------------------------------------------------- NBONDS: found 7447 intra-atom interactions NBONDS: found 7465 intra-atom interactions NBONDS: found 7426 intra-atom interactions NBONDS: found 7468 intra-atom interactions NBONDS: found 7433 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2411.049 E(kin)=1162.452 temperature=576.044 | | Etotal =1248.597 grad(E)=55.903 E(BOND)=203.062 E(ANGL)=464.733 | | E(DIHE)=0.000 E(IMPR)=110.545 E(VDW )=178.361 E(CDIH)=9.038 | | E(NOE )=267.179 E(PLAN)=15.679 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.04735 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7411 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2424.231 E(kin)=1162.452 temperature=576.044 | | Etotal =1261.778 grad(E)=55.921 E(BOND)=203.062 E(ANGL)=464.733 | | E(DIHE)=0.000 E(IMPR)=110.545 E(VDW )=191.543 E(CDIH)=9.038 | | E(NOE )=267.179 E(PLAN)=15.679 | ------------------------------------------------------------------------------- NBONDS: found 7385 intra-atom interactions NBONDS: found 7364 intra-atom interactions NBONDS: found 7306 intra-atom interactions NBONDS: found 7265 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2260.592 E(kin)=1016.394 temperature=503.666 | | Etotal =1244.198 grad(E)=54.193 E(BOND)=198.668 E(ANGL)=422.309 | | E(DIHE)=0.000 E(IMPR)=117.874 E(VDW )=170.322 E(CDIH)=18.355 | | E(NOE )=294.432 E(PLAN)=22.239 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00733 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7256 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2273.504 E(kin)=1016.394 temperature=503.666 | | Etotal =1257.110 grad(E)=54.204 E(BOND)=198.668 E(ANGL)=422.309 | | E(DIHE)=0.000 E(IMPR)=117.874 E(VDW )=183.234 E(CDIH)=18.355 | | E(NOE )=294.432 E(PLAN)=22.239 | ------------------------------------------------------------------------------- NBONDS: found 7262 intra-atom interactions NBONDS: found 7291 intra-atom interactions NBONDS: found 7348 intra-atom interactions NBONDS: found 7427 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2111.552 E(kin)=954.539 temperature=473.014 | | Etotal =1157.013 grad(E)=52.249 E(BOND)=189.112 E(ANGL)=380.755 | | E(DIHE)=0.000 E(IMPR)=106.107 E(VDW )=188.903 E(CDIH)=14.998 | | E(NOE )=254.152 E(PLAN)=22.986 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.05114 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7430 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2125.688 E(kin)=954.539 temperature=473.014 | | Etotal =1171.149 grad(E)=52.244 E(BOND)=189.112 E(ANGL)=380.755 | | E(DIHE)=0.000 E(IMPR)=106.107 E(VDW )=203.039 E(CDIH)=14.998 | | E(NOE )=254.152 E(PLAN)=22.986 | ------------------------------------------------------------------------------- NBONDS: found 7478 intra-atom interactions NBONDS: found 7532 intra-atom interactions NBONDS: found 7598 intra-atom interactions NBONDS: found 7611 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1999.248 E(kin)=795.689 temperature=394.297 | | Etotal =1203.559 grad(E)=50.927 E(BOND)=177.093 E(ANGL)=415.145 | | E(DIHE)=0.000 E(IMPR)=105.548 E(VDW )=221.794 E(CDIH)=17.463 | | E(NOE )=247.431 E(PLAN)=19.086 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 0.985743 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7628 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2015.217 E(kin)=795.689 temperature=394.297 | | Etotal =1219.528 grad(E)=50.952 E(BOND)=177.093 E(ANGL)=415.145 | | E(DIHE)=0.000 E(IMPR)=105.548 E(VDW )=237.763 E(CDIH)=17.463 | | E(NOE )=247.431 E(PLAN)=19.086 | ------------------------------------------------------------------------------- NBONDS: found 7582 intra-atom interactions NBONDS: found 7560 intra-atom interactions NBONDS: found 7529 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1792.619 E(kin)=711.761 temperature=352.707 | | Etotal =1080.858 grad(E)=48.538 E(BOND)=143.747 E(ANGL)=396.722 | | E(DIHE)=0.000 E(IMPR)=102.314 E(VDW )=218.669 E(CDIH)=17.487 | | E(NOE )=187.574 E(PLAN)=14.345 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.00774 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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 7500 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1809.527 E(kin)=711.761 temperature=352.707 | | Etotal =1097.766 grad(E)=48.573 E(BOND)=143.747 E(ANGL)=396.722 | | E(DIHE)=0.000 E(IMPR)=102.314 E(VDW )=235.578 E(CDIH)=17.487 | | E(NOE )=187.574 E(PLAN)=14.345 | ------------------------------------------------------------------------------- NBONDS: found 7460 intra-atom interactions NBONDS: found 7423 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1647.961 E(kin)=616.616 temperature=305.559 | | Etotal =1031.345 grad(E)=44.669 E(BOND)=143.037 E(ANGL)=350.990 | | E(DIHE)=0.000 E(IMPR)=92.129 E(VDW )=206.485 E(CDIH)=18.600 | | E(NOE )=202.877 E(PLAN)=17.228 | ------------------------------------------------------------------------------- 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 $CRITICAL set to 1.01853 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =639.325 grad(E)=11.208 E(BOND)=26.707 E(ANGL)=170.916 | | E(DIHE)=0.000 E(IMPR)=40.941 E(VDW )=203.655 E(CDIH)=10.202 | | E(NOE )=170.407 E(PLAN)=16.497 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =573.869 grad(E)=6.977 E(BOND)=20.169 E(ANGL)=149.740 | | E(DIHE)=0.000 E(IMPR)=32.709 E(VDW )=196.848 E(CDIH)=9.089 | | E(NOE )=151.488 E(PLAN)=13.825 | ------------------------------------------------------------------------------- NBONDS: found 7430 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =543.347 grad(E)=5.636 E(BOND)=18.344 E(ANGL)=140.570 | | E(DIHE)=0.000 E(IMPR)=26.410 E(VDW )=191.735 E(CDIH)=8.319 | | E(NOE )=146.392 E(PLAN)=11.577 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =524.419 grad(E)=6.298 E(BOND)=16.940 E(ANGL)=135.437 | | E(DIHE)=0.000 E(IMPR)=23.542 E(VDW )=189.363 E(CDIH)=7.518 | | E(NOE )=140.948 E(PLAN)=10.672 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =511.481 grad(E)=3.657 E(BOND)=15.920 E(ANGL)=132.931 | | E(DIHE)=0.000 E(IMPR)=21.389 E(VDW )=190.251 E(CDIH)=7.324 | | E(NOE )=133.649 E(PLAN)=10.018 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =502.306 grad(E)=3.120 E(BOND)=15.211 E(ANGL)=131.898 | | E(DIHE)=0.000 E(IMPR)=20.038 E(VDW )=189.720 E(CDIH)=7.147 | | E(NOE )=128.435 E(PLAN)=9.856 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =495.856 grad(E)=2.666 E(BOND)=15.096 E(ANGL)=129.239 | | E(DIHE)=0.000 E(IMPR)=19.241 E(VDW )=189.090 E(CDIH)=7.303 | | E(NOE )=126.134 E(PLAN)=9.755 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =490.152 grad(E)=2.652 E(BOND)=15.335 E(ANGL)=127.044 | | E(DIHE)=0.000 E(IMPR)=17.673 E(VDW )=186.721 E(CDIH)=7.356 | | E(NOE )=126.313 E(PLAN)=9.710 | ------------------------------------------------------------------------------- NBONDS: found 7432 intra-atom interactions --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =486.497 grad(E)=2.109 E(BOND)=15.461 E(ANGL)=126.386 | | E(DIHE)=0.000 E(IMPR)=16.202 E(VDW )=184.710 E(CDIH)=6.822 | | E(NOE )=127.324 E(PLAN)=9.591 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =483.395 grad(E)=1.750 E(BOND)=15.082 E(ANGL)=126.476 | | E(DIHE)=0.000 E(IMPR)=15.895 E(VDW )=183.327 E(CDIH)=6.310 | | E(NOE )=127.094 E(PLAN)=9.211 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =480.608 grad(E)=1.577 E(BOND)=15.388 E(ANGL)=127.101 | | E(DIHE)=0.000 E(IMPR)=15.445 E(VDW )=181.859 E(CDIH)=5.600 | | E(NOE )=126.244 E(PLAN)=8.971 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =478.100 grad(E)=1.102 E(BOND)=15.167 E(ANGL)=127.126 | | E(DIHE)=0.000 E(IMPR)=15.173 E(VDW )=180.874 E(CDIH)=5.309 | | E(NOE )=125.629 E(PLAN)=8.822 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =475.759 grad(E)=1.391 E(BOND)=14.783 E(ANGL)=126.036 | | E(DIHE)=0.000 E(IMPR)=14.999 E(VDW )=180.051 E(CDIH)=5.459 | | E(NOE )=125.625 E(PLAN)=8.808 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =473.413 grad(E)=1.209 E(BOND)=14.766 E(ANGL)=124.400 | | E(DIHE)=0.000 E(IMPR)=14.825 E(VDW )=178.362 E(CDIH)=5.721 | | E(NOE )=126.625 E(PLAN)=8.714 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =471.294 grad(E)=1.585 E(BOND)=14.676 E(ANGL)=122.784 | | E(DIHE)=0.000 E(IMPR)=14.668 E(VDW )=178.908 E(CDIH)=5.995 | | E(NOE )=125.445 E(PLAN)=8.817 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =469.226 grad(E)=1.581 E(BOND)=14.416 E(ANGL)=122.171 | | E(DIHE)=0.000 E(IMPR)=14.533 E(VDW )=179.140 E(CDIH)=5.877 | | E(NOE )=124.107 E(PLAN)=8.982 | ------------------------------------------------------------------------------- NBONDS: found 7444 intra-atom interactions --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =467.473 grad(E)=1.382 E(BOND)=14.307 E(ANGL)=120.682 | | E(DIHE)=0.000 E(IMPR)=14.539 E(VDW )=180.084 E(CDIH)=5.432 | | E(NOE )=123.432 E(PLAN)=8.996 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =465.660 grad(E)=1.032 E(BOND)=14.003 E(ANGL)=119.729 | | E(DIHE)=0.000 E(IMPR)=14.234 E(VDW )=180.345 E(CDIH)=5.512 | | E(NOE )=122.741 E(PLAN)=9.098 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =463.925 grad(E)=1.284 E(BOND)=13.974 E(ANGL)=118.631 | | E(DIHE)=0.000 E(IMPR)=14.514 E(VDW )=179.912 E(CDIH)=5.445 | | E(NOE )=122.422 E(PLAN)=9.027 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =462.299 grad(E)=0.936 E(BOND)=14.236 E(ANGL)=118.045 | | E(DIHE)=0.000 E(IMPR)=14.688 E(VDW )=178.746 E(CDIH)=5.601 | | E(NOE )=121.960 E(PLAN)=9.023 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =461.003 grad(E)=1.065 E(BOND)=13.897 E(ANGL)=117.295 | | E(DIHE)=0.000 E(IMPR)=14.771 E(VDW )=178.256 E(CDIH)=5.856 | | E(NOE )=121.932 E(PLAN)=8.996 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =459.933 grad(E)=0.862 E(BOND)=13.885 E(ANGL)=116.588 | | E(DIHE)=0.000 E(IMPR)=14.704 E(VDW )=177.903 E(CDIH)=5.846 | | E(NOE )=122.058 E(PLAN)=8.949 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =459.109 grad(E)=0.887 E(BOND)=13.675 E(ANGL)=116.099 | | E(DIHE)=0.000 E(IMPR)=14.874 E(VDW )=178.098 E(CDIH)=5.727 | | E(NOE )=121.737 E(PLAN)=8.897 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =458.293 grad(E)=1.207 E(BOND)=13.712 E(ANGL)=116.256 | | E(DIHE)=0.000 E(IMPR)=15.078 E(VDW )=177.561 E(CDIH)=5.801 | | E(NOE )=120.966 E(PLAN)=8.919 | ------------------------------------------------------------------------------- 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= 0.003 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.285468E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.741 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.740652 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.396 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.395744 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H6 set-j-atoms A 9 URI H3' R= 2.797 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.203 E(NOE)= 4.105 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 10 CYT H2' R= 5.472 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.472 E(NOE)= 22.306 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.334 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.334 E(NOE)= 11.124 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.485 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.485 E(NOE)= 23.564 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.569 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.431 E(NOE)= 18.598 NOEPRI: RMS diff. = 0.036, #(violat.> 0.2)= 5 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.2)= 5 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.361042E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 5.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.342 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.342424 (real) X-PLOR>evaluate ($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 13.7119, angle 116.256, dihedral 0, improper 15.0779, NOE 120.966, c-dihedral 5.80054, planar 8.9191, VdW 177.561, total 458.293 RMSD: bond 2.854683E-03, angle 0.740652, dihedral 0, improper 0.395744, NOE 3.610423E-02, c-dihedral 0.342424 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 5, c-dihedral 0 Handedness -1, enantiomer discrimination 29732.4:8804.64 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= 468.6908 s X-PLOR: entry time at 20:24:30 16-Aug-96 X-PLOR: exit time at 20:32:24 16-Aug-96