X-PLOR: V3.840 user: on: Alpha/OSF at: 16-Aug-96 19:23:01 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=15261.9483032227 SET> end ! Use 'xplor -s' X-PLOR> X-PLOR>set echo=off message=off end ! Normal use REMARKS FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/rsf.inp" REMARKS DATE:27-Apr-96 13:37:21 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 677(MAXA= 96000) NBOND= 728(MAXB= 96000) NTHETA= 1299(MAXT= 144000) NGRP= 218(MAXGRP= 96000) NPHI= 0(MAXP= 180000) NIMPHI= 461(MAXIMP= 96000) NDON= 68(MAXPAD= 24000) NACC= 105(MAXPAD= 24000) NNB= 63(MAXNB= 18000) NOE: allocating space for 1000 restraints. XREFIN: allocating space for 300 assignments. X-PLOR> X-PLOR>vector do (fbeta=10) (all) ! Friction coeff. for MD heatbath, in 1/ps. SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (mass=100) (all) ! Uniform heavy masses to speed MD. SELRPN: 677 atoms have been selected out of 677 X-PLOR> X-PLOR>noe ! Parameters for NOE effective energy term. NOE> ceiling=1000 NOE> averaging * cent NOE> potential * square NOE> sqconstant * 1 NOE> sqexponent * 2 NOE> scale * 100 ! Constant NOE scale throughout the protocol. NOE>end X-PLOR> X-PLOR>parameter ! Parameters for the repulsive energy term. PARRDR> nbonds NBDSET> repel=0.5 ! Initial value for repel--modified later. NBDSET> rexp=2 NBDSET> irexp=2 NBDSET> rcon=1 NBDSET> nbxmod=-2 ! Initial value for nbxmod--modified later. NBDSET> wmin=0.01 NBDSET> cutnb=4.5 NBDSET> ctonnb=2.99 NBDSET> ctofnb=3 NBDSET> tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR>! Test for the correct enantiomer; if you want to bypass this test because X-PLOR>! the substructures were tested previously, simply remove the -1 from the X-PLOR>! next statement. X-PLOR> X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to 1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates @dg.pdb ! END in PDB file ASSFIL: file /csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb opened. COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 19:21:24 created by user: COOR>ATOM 1 P GUA 1 14.209 3.014 7.103 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.537 5.626 8.265 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 = 2.5664 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5761 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0485 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2279 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1886 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5332 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6533 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4059 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6780 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4111 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6899 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6002 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7072 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2357 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1937 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5336 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7696 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0891 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7903 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2004 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6896 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 14892 intra-atom interactions NBONDS: found 14953 intra-atom interactions NBONDS: found 15103 intra-atom interactions NBONDS: found 15232 intra-atom interactions NBONDS: found 15398 intra-atom interactions NBONDS: found 15622 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =125236.167 grad(E)=384.715 E(BOND)=20523.948 E(VDW )=11569.985 | | E(CDIH)=5156.658 E(NOE )=87277.763 E(PLAN)=707.814 | ------------------------------------------------------------------------------- NBONDS: found 15716 intra-atom interactions NBONDS: found 15823 intra-atom interactions NBONDS: found 15927 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =68398.206 grad(E)=152.254 E(BOND)=3574.781 E(VDW )=9576.851 | | E(CDIH)=3632.338 E(NOE )=51065.955 E(PLAN)=548.281 | ------------------------------------------------------------------------------- NBONDS: found 15926 intra-atom interactions NBONDS: found 15917 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =50702.425 grad(E)=123.936 E(BOND)=2381.052 E(VDW )=7179.780 | | E(CDIH)=3134.021 E(NOE )=37617.868 E(PLAN)=389.704 | ------------------------------------------------------------------------------- NBONDS: found 15895 intra-atom interactions NBONDS: found 15861 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =39175.658 grad(E)=93.295 E(BOND)=1850.914 E(VDW )=5392.214 | | E(CDIH)=2908.011 E(NOE )=28696.953 E(PLAN)=327.565 | ------------------------------------------------------------------------------- NBONDS: found 15901 intra-atom interactions NBONDS: found 15800 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =31863.659 grad(E)=89.102 E(BOND)=1502.816 E(VDW )=4292.422 | | E(CDIH)=2568.088 E(NOE )=23171.440 E(PLAN)=328.893 | ------------------------------------------------------------------------------- NBONDS: found 15758 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =26450.423 grad(E)=61.521 E(BOND)=978.150 E(VDW )=3462.180 | | E(CDIH)=1935.119 E(NOE )=19742.619 E(PLAN)=332.354 | ------------------------------------------------------------------------------- NBONDS: found 15703 intra-atom interactions NBONDS: found 15620 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =22570.890 grad(E)=52.143 E(BOND)=714.891 E(VDW )=2399.909 | | E(CDIH)=1781.924 E(NOE )=17327.627 E(PLAN)=346.539 | ------------------------------------------------------------------------------- NBONDS: found 15589 intra-atom interactions NBONDS: found 15375 intra-atom interactions NBONDS: found 15573 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =20520.060 grad(E)=43.911 E(BOND)=640.768 E(VDW )=1994.082 | | E(CDIH)=1797.822 E(NOE )=15750.484 E(PLAN)=336.904 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =19087.479 grad(E)=52.172 E(BOND)=610.740 E(VDW )=1744.757 | | E(CDIH)=1526.242 E(NOE )=14892.377 E(PLAN)=313.364 | ------------------------------------------------------------------------------- NBONDS: found 15568 intra-atom interactions NBONDS: found 15346 intra-atom interactions NBONDS: found 15518 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =17990.859 grad(E)=52.296 E(BOND)=552.005 E(VDW )=1515.208 | | E(CDIH)=1517.059 E(NOE )=14115.072 E(PLAN)=291.515 | ------------------------------------------------------------------------------- NBONDS: found 15419 intra-atom interactions NBONDS: found 15154 intra-atom interactions NBONDS: found 15378 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16863.575 grad(E)=45.261 E(BOND)=524.020 E(VDW )=1233.494 | | E(CDIH)=1617.377 E(NOE )=13203.542 E(PLAN)=285.142 | ------------------------------------------------------------------------------- NBONDS: found 15159 intra-atom interactions NBONDS: found 15334 intra-atom interactions NBONDS: found 15224 intra-atom interactions NBONDS: found 15316 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =15571.385 grad(E)=33.257 E(BOND)=388.039 E(VDW )=1100.738 | | E(CDIH)=1606.360 E(NOE )=12203.113 E(PLAN)=273.134 | ------------------------------------------------------------------------------- NBONDS: found 15275 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =14251.901 grad(E)=34.061 E(BOND)=311.050 E(VDW )=975.823 | | E(CDIH)=1179.920 E(NOE )=11520.766 E(PLAN)=264.342 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =14192.191 grad(E)=27.126 E(BOND)=283.221 E(VDW )=971.171 | | E(CDIH)=1175.666 E(NOE )=11498.226 E(PLAN)=263.907 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14189.176 grad(E)=26.877 E(BOND)=282.357 E(VDW )=970.897 | | E(CDIH)=1175.350 E(NOE )=11496.694 E(PLAN)=263.878 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =14189.164 grad(E)=26.876 E(BOND)=282.353 E(VDW )=970.896 | | E(CDIH)=1175.348 E(NOE )=11496.688 E(PLAN)=263.878 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =14411.844 grad(E)=27.686 E(BOND)=282.353 E(VDW )=970.896 | | E(CDIH)=1398.029 E(NOE )=11496.688 E(PLAN)=263.878 | ------------------------------------------------------------------------------- %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 15230 intra-atom interactions NBONDS: found 15168 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =117667.633 grad(E)=405.213 E(BOND)=12823.178 E(ANGL)=81471.016 | | E(VDW )=3737.834 E(CDIH)=2995.827 E(NOE )=16157.588 E(PLAN)=482.191 | ------------------------------------------------------------------------------- NBONDS: found 15110 intra-atom interactions NBONDS: found 15095 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =77704.444 grad(E)=215.425 E(BOND)=5257.531 E(ANGL)=42929.154 | | E(VDW )=4277.923 E(CDIH)=3854.804 E(NOE )=20885.669 E(PLAN)=499.363 | ------------------------------------------------------------------------------- NBONDS: found 15066 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =62917.595 grad(E)=112.305 E(BOND)=3119.804 E(ANGL)=29542.368 | | E(VDW )=3968.966 E(CDIH)=3899.375 E(NOE )=21886.456 E(PLAN)=500.626 | ------------------------------------------------------------------------------- NBONDS: found 15012 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =56123.659 grad(E)=92.444 E(BOND)=2350.688 E(ANGL)=24721.811 | | E(VDW )=3728.272 E(CDIH)=4054.356 E(NOE )=20779.141 E(PLAN)=489.390 | ------------------------------------------------------------------------------- NBONDS: found 14953 intra-atom interactions NBONDS: found 14843 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =51725.481 grad(E)=86.392 E(BOND)=2162.491 E(ANGL)=21436.294 | | E(VDW )=3688.720 E(CDIH)=4035.937 E(NOE )=19877.196 E(PLAN)=524.844 | ------------------------------------------------------------------------------- NBONDS: found 14799 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =48845.433 grad(E)=62.166 E(BOND)=1829.309 E(ANGL)=19685.753 | | E(VDW )=3606.377 E(CDIH)=4028.980 E(NOE )=19134.926 E(PLAN)=560.087 | ------------------------------------------------------------------------------- NBONDS: found 14684 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =46091.612 grad(E)=63.276 E(BOND)=1797.823 E(ANGL)=18610.803 | | E(VDW )=3322.258 E(CDIH)=4058.161 E(NOE )=17732.648 E(PLAN)=569.919 | ------------------------------------------------------------------------------- NBONDS: found 14635 intra-atom interactions NBONDS: found 14558 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =43496.855 grad(E)=65.236 E(BOND)=1652.104 E(ANGL)=17322.345 | | E(VDW )=3167.002 E(CDIH)=3957.594 E(NOE )=16800.700 E(PLAN)=597.110 | ------------------------------------------------------------------------------- NBONDS: found 14440 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =41381.604 grad(E)=73.918 E(BOND)=1663.894 E(ANGL)=15984.038 | | E(VDW )=3039.984 E(CDIH)=3982.941 E(NOE )=16083.989 E(PLAN)=626.759 | ------------------------------------------------------------------------------- NBONDS: found 14333 intra-atom interactions NBONDS: found 14256 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =38280.613 grad(E)=88.318 E(BOND)=1582.448 E(ANGL)=13932.342 | | E(VDW )=2767.559 E(CDIH)=3909.763 E(NOE )=15465.725 E(PLAN)=622.776 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =36264.772 grad(E)=37.552 E(BOND)=1230.317 E(ANGL)=12766.293 | | E(VDW )=2639.286 E(CDIH)=3905.153 E(NOE )=15111.733 E(PLAN)=611.990 | ------------------------------------------------------------------------------- NBONDS: found 14215 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =35145.217 grad(E)=40.890 E(BOND)=1177.321 E(ANGL)=12274.260 | | E(VDW )=2461.878 E(CDIH)=3878.158 E(NOE )=14753.670 E(PLAN)=599.930 | ------------------------------------------------------------------------------- NBONDS: found 14084 intra-atom interactions NBONDS: found 13971 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =33788.142 grad(E)=65.518 E(BOND)=1247.216 E(ANGL)=11281.998 | | E(VDW )=2225.569 E(CDIH)=3827.359 E(NOE )=14612.921 E(PLAN)=593.078 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =32435.749 grad(E)=38.645 E(BOND)=1193.422 E(ANGL)=10253.108 | | E(VDW )=2142.343 E(CDIH)=3773.660 E(NOE )=14475.997 E(PLAN)=597.219 | ------------------------------------------------------------------------------- NBONDS: found 13876 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =31633.622 grad(E)=31.617 E(BOND)=1146.640 E(ANGL)=9883.540 | | E(VDW )=2121.592 E(CDIH)=3738.086 E(NOE )=14150.165 E(PLAN)=593.600 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =31081.645 grad(E)=32.296 E(BOND)=1174.967 E(ANGL)=9692.640 | | E(VDW )=2102.941 E(CDIH)=3668.005 E(NOE )=13866.157 E(PLAN)=576.935 | ------------------------------------------------------------------------------- NBONDS: found 13779 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =30516.964 grad(E)=32.694 E(BOND)=1027.110 E(ANGL)=9521.953 | | E(VDW )=2058.711 E(CDIH)=3596.792 E(NOE )=13764.001 E(PLAN)=548.397 | ------------------------------------------------------------------------------- NBONDS: found 13618 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =30039.555 grad(E)=24.096 E(BOND)=1025.238 E(ANGL)=9444.701 | | E(VDW )=1960.672 E(CDIH)=3539.784 E(NOE )=13558.441 E(PLAN)=510.718 | ------------------------------------------------------------------------------- NBONDS: found 13491 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =29636.538 grad(E)=23.013 E(BOND)=995.134 E(ANGL)=9324.903 | | E(VDW )=1937.803 E(CDIH)=3503.852 E(NOE )=13400.148 E(PLAN)=474.697 | ------------------------------------------------------------------------------- NBONDS: found 13320 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =29275.992 grad(E)=21.342 E(BOND)=951.473 E(ANGL)=9127.192 | | E(VDW )=1927.594 E(CDIH)=3433.984 E(NOE )=13391.434 E(PLAN)=444.316 | ------------------------------------------------------------------------------- NBONDS: found 13180 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =28911.764 grad(E)=27.016 E(BOND)=953.532 E(ANGL)=9008.138 | | E(VDW )=1894.797 E(CDIH)=3342.746 E(NOE )=13293.437 E(PLAN)=419.114 | ------------------------------------------------------------------------------- --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =28367.118 grad(E)=32.961 E(BOND)=953.418 E(ANGL)=8800.478 | | E(VDW )=1847.780 E(CDIH)=3289.742 E(NOE )=13081.839 E(PLAN)=393.861 | ------------------------------------------------------------------------------- NBONDS: found 13122 intra-atom interactions NBONDS: found 13045 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =27662.495 grad(E)=25.126 E(BOND)=895.432 E(ANGL)=8341.241 | | E(VDW )=1783.716 E(CDIH)=3283.150 E(NOE )=12998.151 E(PLAN)=360.805 | ------------------------------------------------------------------------------- --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =27137.768 grad(E)=26.532 E(BOND)=918.242 E(ANGL)=7977.457 | | E(VDW )=1776.428 E(CDIH)=3252.472 E(NOE )=12853.135 E(PLAN)=360.034 | ------------------------------------------------------------------------------- NBONDS: found 13005 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =26701.518 grad(E)=26.295 E(BOND)=888.681 E(ANGL)=7657.299 | | E(VDW )=1830.104 E(CDIH)=3252.647 E(NOE )=12718.406 E(PLAN)=354.382 | ------------------------------------------------------------------------------- NBONDS: found 12930 intra-atom interactions NBONDS: found 12888 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =26348.872 grad(E)=24.300 E(BOND)=894.416 E(ANGL)=7437.957 | | E(VDW )=1799.802 E(CDIH)=3234.069 E(NOE )=12632.133 E(PLAN)=350.494 | ------------------------------------------------------------------------------- NBONDS: found 12818 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =26080.747 grad(E)=21.288 E(BOND)=896.620 E(ANGL)=7315.064 | | E(VDW )=1750.764 E(CDIH)=3210.236 E(NOE )=12565.821 E(PLAN)=342.243 | ------------------------------------------------------------------------------- NBONDS: found 12764 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =25742.197 grad(E)=24.508 E(BOND)=874.090 E(ANGL)=7219.784 | | E(VDW )=1626.181 E(CDIH)=3199.444 E(NOE )=12486.865 E(PLAN)=335.835 | ------------------------------------------------------------------------------- NBONDS: found 12682 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =25392.689 grad(E)=26.428 E(BOND)=853.344 E(ANGL)=7170.501 | | E(VDW )=1483.482 E(CDIH)=3193.988 E(NOE )=12356.428 E(PLAN)=334.946 | ------------------------------------------------------------------------------- NBONDS: found 12587 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =25045.247 grad(E)=22.067 E(BOND)=847.250 E(ANGL)=7067.237 | | E(VDW )=1392.978 E(CDIH)=3192.854 E(NOE )=12205.796 E(PLAN)=339.131 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.134354411E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : -0.01634 -0.18328 -0.17520 ang. mom. [amu A/ps] : 41911.08641 -86667.05334 303796.06669 kin. ener. [Kcal/mol] : 5.22269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 12585 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=37084.498 E(kin)=5955.198 temperature=2951.051 | | Etotal =31129.300 grad(E)=73.026 E(BOND)=84.725 E(ANGL)=706.724 | | E(DIHE)=0.000 E(IMPR)=13207.092 E(VDW )=1392.978 E(CDIH)=3192.854 | | E(NOE )=12205.796 E(PLAN)=339.131 | ------------------------------------------------------------------------------- NBONDS: found 12611 intra-atom interactions NBONDS: found 12568 intra-atom interactions NBONDS: found 12490 intra-atom interactions NBONDS: found 12413 intra-atom interactions NBONDS: found 12332 intra-atom interactions NBONDS: found 12277 intra-atom interactions NBONDS: found 12259 intra-atom interactions NBONDS: found 12253 intra-atom interactions NBONDS: found 12247 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34424.671 E(kin)=6745.729 temperature=3342.792 | | Etotal =27678.942 grad(E)=67.023 E(BOND)=3147.468 E(ANGL)=5951.238 | | E(DIHE)=0.000 E(IMPR)=7933.383 E(VDW )=664.181 E(CDIH)=1945.571 | | E(NOE )=7875.945 E(PLAN)=161.155 | ------------------------------------------------------------------------------- NBONDS: found 12264 intra-atom interactions NBONDS: found 12276 intra-atom interactions NBONDS: found 12293 intra-atom interactions NBONDS: found 12210 intra-atom interactions NBONDS: found 12261 intra-atom interactions NBONDS: found 12273 intra-atom interactions NBONDS: found 12220 intra-atom interactions NBONDS: found 12178 intra-atom interactions NBONDS: found 12177 intra-atom interactions NBONDS: found 12131 intra-atom interactions NBONDS: found 12112 intra-atom interactions NBONDS: found 12076 intra-atom interactions NBONDS: found 12097 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33974.563 E(kin)=6950.036 temperature=3444.035 | | Etotal =27024.526 grad(E)=67.478 E(BOND)=3051.703 E(ANGL)=6218.846 | | E(DIHE)=0.000 E(IMPR)=7240.171 E(VDW )=504.322 E(CDIH)=1586.445 | | E(NOE )=8247.666 E(PLAN)=175.374 | ------------------------------------------------------------------------------- NBONDS: found 12049 intra-atom interactions NBONDS: found 11999 intra-atom interactions NBONDS: found 11987 intra-atom interactions NBONDS: found 11957 intra-atom interactions NBONDS: found 11918 intra-atom interactions NBONDS: found 11885 intra-atom interactions NBONDS: found 11840 intra-atom interactions NBONDS: found 11834 intra-atom interactions NBONDS: found 11822 intra-atom interactions NBONDS: found 11807 intra-atom interactions NBONDS: found 11810 intra-atom interactions NBONDS: found 11762 intra-atom interactions NBONDS: found 11673 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31555.583 E(kin)=6576.701 temperature=3259.031 | | Etotal =24978.882 grad(E)=66.662 E(BOND)=2783.880 E(ANGL)=5534.778 | | E(DIHE)=0.000 E(IMPR)=6479.454 E(VDW )=362.089 E(CDIH)=1907.779 | | E(NOE )=7747.436 E(PLAN)=163.466 | ------------------------------------------------------------------------------- NBONDS: found 11693 intra-atom interactions NBONDS: found 11647 intra-atom interactions NBONDS: found 11597 intra-atom interactions NBONDS: found 11567 intra-atom interactions NBONDS: found 11540 intra-atom interactions NBONDS: found 11511 intra-atom interactions NBONDS: found 11517 intra-atom interactions NBONDS: found 11528 intra-atom interactions NBONDS: found 11535 intra-atom interactions NBONDS: found 11534 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=30144.979 E(kin)=6260.718 temperature=3102.449 | | Etotal =23884.261 grad(E)=67.145 E(BOND)=2757.974 E(ANGL)=5355.585 | | E(DIHE)=0.000 E(IMPR)=5895.799 E(VDW )=280.923 E(CDIH)=1622.903 | | E(NOE )=7841.027 E(PLAN)=130.050 | ------------------------------------------------------------------------------- NBONDS: found 11518 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11490 intra-atom interactions NBONDS: found 11446 intra-atom interactions NBONDS: found 11409 intra-atom interactions NBONDS: found 11382 intra-atom interactions NBONDS: found 11359 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11345 intra-atom interactions NBONDS: found 11378 intra-atom interactions NBONDS: found 11371 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28932.168 E(kin)=6368.262 temperature=3155.741 | | Etotal =22563.906 grad(E)=66.422 E(BOND)=2442.097 E(ANGL)=5475.043 | | E(DIHE)=0.000 E(IMPR)=5369.140 E(VDW )=311.390 E(CDIH)=1664.525 | | E(NOE )=7098.088 E(PLAN)=203.623 | ------------------------------------------------------------------------------- NBONDS: found 11365 intra-atom interactions NBONDS: found 11371 intra-atom interactions NBONDS: found 11390 intra-atom interactions NBONDS: found 11459 intra-atom interactions NBONDS: found 11504 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11474 intra-atom interactions NBONDS: found 11474 intra-atom interactions NBONDS: found 11491 intra-atom interactions NBONDS: found 11517 intra-atom interactions NBONDS: found 11554 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27720.736 E(kin)=6270.215 temperature=3107.155 | | Etotal =21450.521 grad(E)=66.265 E(BOND)=2526.943 E(ANGL)=4950.066 | | E(DIHE)=0.000 E(IMPR)=5189.117 E(VDW )=239.177 E(CDIH)=1421.559 | | E(NOE )=6900.008 E(PLAN)=223.651 | ------------------------------------------------------------------------------- NBONDS: found 11588 intra-atom interactions NBONDS: found 11599 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11587 intra-atom interactions NBONDS: found 11608 intra-atom interactions NBONDS: found 11604 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11566 intra-atom interactions NBONDS: found 11554 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=26901.981 E(kin)=6145.036 temperature=3045.123 | | Etotal =20756.945 grad(E)=66.381 E(BOND)=2465.488 E(ANGL)=4672.453 | | E(DIHE)=0.000 E(IMPR)=5131.070 E(VDW )=242.090 E(CDIH)=1374.389 | | E(NOE )=6682.266 E(PLAN)=189.189 | ------------------------------------------------------------------------------- NBONDS: found 11511 intra-atom interactions NBONDS: found 11523 intra-atom interactions NBONDS: found 11467 intra-atom interactions NBONDS: found 11483 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11422 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38915.202 E(kin)=6350.445 temperature=3146.912 | | Etotal =32564.757 grad(E)=122.888 E(BOND)=4847.048 E(ANGL)=9341.193 | | E(DIHE)=0.000 E(IMPR)=9785.132 E(VDW )=289.729 E(CDIH)=1484.302 | | E(NOE )=6629.075 E(PLAN)=188.278 | ------------------------------------------------------------------------------- NBONDS: found 11428 intra-atom interactions NBONDS: found 11406 intra-atom interactions NBONDS: found 11339 intra-atom interactions NBONDS: found 11264 intra-atom interactions NBONDS: found 11276 intra-atom interactions NBONDS: found 11311 intra-atom interactions NBONDS: found 11281 intra-atom interactions NBONDS: found 11320 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=34366.798 E(kin)=6239.059 temperature=3091.716 | | Etotal =28127.740 grad(E)=95.588 E(BOND)=2845.732 E(ANGL)=6824.571 | | E(DIHE)=0.000 E(IMPR)=8517.397 E(VDW )=360.417 E(CDIH)=1570.294 | | E(NOE )=7787.093 E(PLAN)=222.236 | ------------------------------------------------------------------------------- NBONDS: found 11345 intra-atom interactions NBONDS: found 11322 intra-atom interactions NBONDS: found 11338 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11364 intra-atom interactions NBONDS: found 11341 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11351 intra-atom interactions NBONDS: found 11325 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=33376.355 E(kin)=6378.865 temperature=3160.995 | | Etotal =26997.490 grad(E)=93.634 E(BOND)=2964.090 E(ANGL)=6305.980 | | E(DIHE)=0.000 E(IMPR)=8044.823 E(VDW )=389.320 E(CDIH)=1552.483 | | E(NOE )=7533.636 E(PLAN)=207.158 | ------------------------------------------------------------------------------- NBONDS: found 11343 intra-atom interactions NBONDS: found 11323 intra-atom interactions NBONDS: found 11339 intra-atom interactions NBONDS: found 11360 intra-atom interactions NBONDS: found 11343 intra-atom interactions NBONDS: found 11336 intra-atom interactions NBONDS: found 11311 intra-atom interactions NBONDS: found 11321 intra-atom interactions NBONDS: found 11381 intra-atom interactions NBONDS: found 11393 intra-atom interactions NBONDS: found 11372 intra-atom interactions NBONDS: found 11377 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=33303.103 E(kin)=6573.060 temperature=3257.227 | | Etotal =26730.043 grad(E)=92.949 E(BOND)=2709.766 E(ANGL)=6004.988 | | E(DIHE)=0.000 E(IMPR)=8093.755 E(VDW )=438.389 E(CDIH)=1496.878 | | E(NOE )=7763.651 E(PLAN)=222.616 | ------------------------------------------------------------------------------- NBONDS: found 11429 intra-atom interactions NBONDS: found 11422 intra-atom interactions NBONDS: found 11421 intra-atom interactions NBONDS: found 11460 intra-atom interactions NBONDS: found 11480 intra-atom interactions NBONDS: found 11430 intra-atom interactions NBONDS: found 11434 intra-atom interactions NBONDS: found 11480 intra-atom interactions NBONDS: found 11469 intra-atom interactions NBONDS: found 11483 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=32653.698 E(kin)=6423.175 temperature=3182.953 | | Etotal =26230.523 grad(E)=90.940 E(BOND)=2889.002 E(ANGL)=6112.611 | | E(DIHE)=0.000 E(IMPR)=7638.002 E(VDW )=393.961 E(CDIH)=1497.533 | | E(NOE )=7515.469 E(PLAN)=183.947 | ------------------------------------------------------------------------------- NBONDS: found 11484 intra-atom interactions NBONDS: found 11473 intra-atom interactions NBONDS: found 11472 intra-atom interactions NBONDS: found 11444 intra-atom interactions NBONDS: found 11457 intra-atom interactions NBONDS: found 11465 intra-atom interactions NBONDS: found 11430 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11396 intra-atom interactions NBONDS: found 11405 intra-atom interactions NBONDS: found 11366 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=32863.361 E(kin)=6311.346 temperature=3127.537 | | Etotal =26552.014 grad(E)=97.705 E(BOND)=3038.562 E(ANGL)=5657.768 | | E(DIHE)=0.000 E(IMPR)=7722.331 E(VDW )=409.983 E(CDIH)=1425.366 | | E(NOE )=8107.565 E(PLAN)=190.440 | ------------------------------------------------------------------------------- NBONDS: found 11373 intra-atom interactions NBONDS: found 11395 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11414 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11410 intra-atom interactions NBONDS: found 11417 intra-atom interactions NBONDS: found 11384 intra-atom interactions NBONDS: found 11389 intra-atom interactions NBONDS: found 11379 intra-atom interactions NBONDS: found 11359 intra-atom interactions NBONDS: found 11369 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=32294.383 E(kin)=6196.873 temperature=3070.811 | | Etotal =26097.510 grad(E)=90.903 E(BOND)=2380.079 E(ANGL)=6264.880 | | E(DIHE)=0.000 E(IMPR)=7980.930 E(VDW )=371.913 E(CDIH)=1309.211 | | E(NOE )=7555.153 E(PLAN)=235.345 | ------------------------------------------------------------------------------- NBONDS: found 11333 intra-atom interactions NBONDS: found 11310 intra-atom interactions NBONDS: found 11397 intra-atom interactions NBONDS: found 11464 intra-atom interactions NBONDS: found 11449 intra-atom interactions NBONDS: found 11435 intra-atom interactions NBONDS: found 11477 intra-atom interactions NBONDS: found 11521 intra-atom interactions NBONDS: found 11520 intra-atom interactions NBONDS: found 11532 intra-atom interactions NBONDS: found 11536 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=32541.084 E(kin)=6263.803 temperature=3103.977 | | Etotal =26277.281 grad(E)=92.483 E(BOND)=2587.118 E(ANGL)=6118.251 | | E(DIHE)=0.000 E(IMPR)=7476.011 E(VDW )=452.124 E(CDIH)=1389.588 | | E(NOE )=8097.664 E(PLAN)=156.525 | ------------------------------------------------------------------------------- NBONDS: found 11516 intra-atom interactions NBONDS: found 11498 intra-atom interactions NBONDS: found 11519 intra-atom interactions NBONDS: found 11507 intra-atom interactions NBONDS: found 11551 intra-atom interactions NBONDS: found 11552 intra-atom interactions NBONDS: found 11534 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11539 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39586.123 E(kin)=6375.839 temperature=3159.496 | | Etotal =33210.284 grad(E)=104.395 E(BOND)=2620.924 E(ANGL)=6120.110 | | E(DIHE)=0.000 E(IMPR)=14834.503 E(VDW )=355.869 E(CDIH)=1358.224 | | E(NOE )=7686.353 E(PLAN)=234.300 | ------------------------------------------------------------------------------- NBONDS: found 11569 intra-atom interactions NBONDS: found 11571 intra-atom interactions NBONDS: found 11585 intra-atom interactions NBONDS: found 11642 intra-atom interactions NBONDS: found 11712 intra-atom interactions NBONDS: found 11787 intra-atom interactions NBONDS: found 11810 intra-atom interactions NBONDS: found 11833 intra-atom interactions NBONDS: found 11890 intra-atom interactions NBONDS: found 11917 intra-atom interactions NBONDS: found 11960 intra-atom interactions NBONDS: found 12016 intra-atom interactions NBONDS: found 12088 intra-atom interactions NBONDS: found 12148 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33403.801 E(kin)=7450.619 temperature=3692.094 | | Etotal =25953.183 grad(E)=103.822 E(BOND)=3121.030 E(ANGL)=7503.401 | | E(DIHE)=0.000 E(IMPR)=3952.725 E(VDW )=439.916 E(CDIH)=2309.011 | | E(NOE )=8335.228 E(PLAN)=291.871 | ------------------------------------------------------------------------------- NBONDS: found 12195 intra-atom interactions NBONDS: found 12233 intra-atom interactions NBONDS: found 12218 intra-atom interactions NBONDS: found 12267 intra-atom interactions NBONDS: found 12352 intra-atom interactions NBONDS: found 12491 intra-atom interactions NBONDS: found 12604 intra-atom interactions NBONDS: found 12692 intra-atom interactions NBONDS: found 12780 intra-atom interactions NBONDS: found 12837 intra-atom interactions NBONDS: found 12894 intra-atom interactions NBONDS: found 12848 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29399.702 E(kin)=6375.391 temperature=3159.274 | | Etotal =23024.311 grad(E)=89.084 E(BOND)=2933.080 E(ANGL)=6727.291 | | E(DIHE)=0.000 E(IMPR)=1815.298 E(VDW )=492.184 E(CDIH)=2050.989 | | E(NOE )=8695.037 E(PLAN)=310.432 | ------------------------------------------------------------------------------- NBONDS: found 12884 intra-atom interactions NBONDS: found 12974 intra-atom interactions NBONDS: found 12960 intra-atom interactions NBONDS: found 12960 intra-atom interactions NBONDS: found 12968 intra-atom interactions NBONDS: found 13011 intra-atom interactions NBONDS: found 13065 intra-atom interactions NBONDS: found 13092 intra-atom interactions NBONDS: found 13132 intra-atom interactions NBONDS: found 13158 intra-atom interactions NBONDS: found 13232 intra-atom interactions NBONDS: found 13314 intra-atom interactions NBONDS: found 13410 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28172.213 E(kin)=6293.365 temperature=3118.627 | | Etotal =21878.849 grad(E)=94.027 E(BOND)=2752.354 E(ANGL)=5835.583 | | E(DIHE)=0.000 E(IMPR)=1811.056 E(VDW )=507.030 E(CDIH)=2059.075 | | E(NOE )=8560.607 E(PLAN)=353.143 | ------------------------------------------------------------------------------- NBONDS: found 13466 intra-atom interactions NBONDS: found 13497 intra-atom interactions NBONDS: found 13519 intra-atom interactions NBONDS: found 13512 intra-atom interactions NBONDS: found 13509 intra-atom interactions NBONDS: found 13501 intra-atom interactions NBONDS: found 13467 intra-atom interactions NBONDS: found 13463 intra-atom interactions NBONDS: found 13485 intra-atom interactions NBONDS: found 13439 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=26831.766 E(kin)=6464.266 temperature=3203.315 | | Etotal =20367.499 grad(E)=87.473 E(BOND)=2249.676 E(ANGL)=5588.607 | | E(DIHE)=0.000 E(IMPR)=1534.831 E(VDW )=507.855 E(CDIH)=1697.547 | | E(NOE )=8499.264 E(PLAN)=289.720 | ------------------------------------------------------------------------------- NBONDS: found 13428 intra-atom interactions NBONDS: found 13442 intra-atom interactions NBONDS: found 13491 intra-atom interactions NBONDS: found 13549 intra-atom interactions NBONDS: found 13582 intra-atom interactions NBONDS: found 13629 intra-atom interactions NBONDS: found 13616 intra-atom interactions NBONDS: found 13655 intra-atom interactions NBONDS: found 13666 intra-atom interactions NBONDS: found 13688 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26219.854 E(kin)=6158.091 temperature=3051.592 | | Etotal =20061.763 grad(E)=86.977 E(BOND)=2256.986 E(ANGL)=5304.704 | | E(DIHE)=0.000 E(IMPR)=1546.956 E(VDW )=516.501 E(CDIH)=1731.470 | | E(NOE )=8433.957 E(PLAN)=271.189 | ------------------------------------------------------------------------------- NBONDS: found 13640 intra-atom interactions NBONDS: found 13637 intra-atom interactions NBONDS: found 13650 intra-atom interactions NBONDS: found 13703 intra-atom interactions NBONDS: found 13696 intra-atom interactions NBONDS: found 13699 intra-atom interactions NBONDS: found 13705 intra-atom interactions NBONDS: found 13748 intra-atom interactions NBONDS: found 13806 intra-atom interactions NBONDS: found 13824 intra-atom interactions NBONDS: found 13891 intra-atom interactions NBONDS: found 13895 intra-atom interactions NBONDS: found 13914 intra-atom interactions NBONDS: found 13938 intra-atom interactions NBONDS: found 13928 intra-atom interactions NBONDS: found 13966 intra-atom interactions NBONDS: found 13957 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26672.705 E(kin)=6162.036 temperature=3053.548 | | Etotal =20510.669 grad(E)=95.224 E(BOND)=2510.991 E(ANGL)=5580.756 | | E(DIHE)=0.000 E(IMPR)=1775.736 E(VDW )=540.928 E(CDIH)=1723.902 | | E(NOE )=8090.678 E(PLAN)=287.680 | ------------------------------------------------------------------------------- NBONDS: found 13964 intra-atom interactions NBONDS: found 14039 intra-atom interactions NBONDS: found 14124 intra-atom interactions NBONDS: found 14155 intra-atom interactions NBONDS: found 14169 intra-atom interactions NBONDS: found 14219 intra-atom interactions NBONDS: found 14265 intra-atom interactions NBONDS: found 14301 intra-atom interactions NBONDS: found 14323 intra-atom interactions NBONDS: found 14350 intra-atom interactions NBONDS: found 14361 intra-atom interactions NBONDS: found 14276 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25876.881 E(kin)=6325.951 temperature=3134.774 | | Etotal =19550.930 grad(E)=88.768 E(BOND)=2529.554 E(ANGL)=5144.227 | | E(DIHE)=0.000 E(IMPR)=1475.979 E(VDW )=540.033 E(CDIH)=1728.547 | | E(NOE )=7856.317 E(PLAN)=276.273 | ------------------------------------------------------------------------------- NBONDS: found 14321 intra-atom interactions NBONDS: found 14361 intra-atom interactions NBONDS: found 14463 intra-atom interactions NBONDS: found 14478 intra-atom interactions NBONDS: found 14485 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 13177 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=34258.509 E(kin)=6240.109 temperature=3092.236 | | Etotal =28018.399 grad(E)=170.263 E(BOND)=5063.619 E(ANGL)=9892.488 | | E(DIHE)=0.000 E(IMPR)=3007.170 E(VDW )=104.880 E(CDIH)=1639.127 | | E(NOE )=8023.689 E(PLAN)=287.427 | ------------------------------------------------------------------------------- NBONDS: found 13244 intra-atom interactions NBONDS: found 13306 intra-atom interactions NBONDS: found 13411 intra-atom interactions NBONDS: found 13512 intra-atom interactions NBONDS: found 13528 intra-atom interactions NBONDS: found 13565 intra-atom interactions NBONDS: found 13626 intra-atom interactions NBONDS: found 13678 intra-atom interactions NBONDS: found 13793 intra-atom interactions NBONDS: found 13833 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=29853.005 E(kin)=6424.112 temperature=3183.417 | | Etotal =23428.893 grad(E)=126.997 E(BOND)=2820.063 E(ANGL)=6977.369 | | E(DIHE)=0.000 E(IMPR)=1887.301 E(VDW )=111.731 E(CDIH)=1856.006 | | E(NOE )=9428.715 E(PLAN)=347.709 | ------------------------------------------------------------------------------- NBONDS: found 13932 intra-atom interactions NBONDS: found 14026 intra-atom interactions NBONDS: found 14105 intra-atom interactions NBONDS: found 14155 intra-atom interactions NBONDS: found 14208 intra-atom interactions NBONDS: found 14407 intra-atom interactions NBONDS: found 14501 intra-atom interactions NBONDS: found 14553 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29176.539 E(kin)=6274.193 temperature=3109.126 | | Etotal =22902.346 grad(E)=122.694 E(BOND)=2802.668 E(ANGL)=6290.243 | | E(DIHE)=0.000 E(IMPR)=1894.250 E(VDW )=122.323 E(CDIH)=1909.440 | | E(NOE )=9493.992 E(PLAN)=389.430 | ------------------------------------------------------------------------------- NBONDS: found 14679 intra-atom interactions NBONDS: found 14740 intra-atom interactions NBONDS: found 14787 intra-atom interactions NBONDS: found 14851 intra-atom interactions NBONDS: found 14880 intra-atom interactions NBONDS: found 14970 intra-atom interactions NBONDS: found 14977 intra-atom interactions NBONDS: found 15016 intra-atom interactions NBONDS: found 15031 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=28959.520 E(kin)=6225.903 temperature=3085.196 | | Etotal =22733.617 grad(E)=123.917 E(BOND)=2627.942 E(ANGL)=6629.255 | | E(DIHE)=0.000 E(IMPR)=2097.068 E(VDW )=129.179 E(CDIH)=1817.718 | | E(NOE )=9084.058 E(PLAN)=348.397 | ------------------------------------------------------------------------------- NBONDS: found 15027 intra-atom interactions NBONDS: found 15084 intra-atom interactions NBONDS: found 15054 intra-atom interactions NBONDS: found 15112 intra-atom interactions NBONDS: found 15166 intra-atom interactions NBONDS: found 15212 intra-atom interactions NBONDS: found 15307 intra-atom interactions NBONDS: found 15329 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28847.568 E(kin)=6273.005 temperature=3108.537 | | Etotal =22574.563 grad(E)=121.284 E(BOND)=2687.557 E(ANGL)=6533.109 | | E(DIHE)=0.000 E(IMPR)=1787.588 E(VDW )=135.981 E(CDIH)=1897.476 | | E(NOE )=9104.326 E(PLAN)=428.527 | ------------------------------------------------------------------------------- NBONDS: found 15376 intra-atom interactions NBONDS: found 15418 intra-atom interactions NBONDS: found 15465 intra-atom interactions NBONDS: found 15533 intra-atom interactions NBONDS: found 15619 intra-atom interactions NBONDS: found 15788 intra-atom interactions NBONDS: found 15892 intra-atom interactions NBONDS: found 16011 intra-atom interactions NBONDS: found 16075 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28892.444 E(kin)=6061.772 temperature=3003.863 | | Etotal =22830.672 grad(E)=123.103 E(BOND)=2716.302 E(ANGL)=6679.499 | | E(DIHE)=0.000 E(IMPR)=1740.237 E(VDW )=155.909 E(CDIH)=1643.877 | | E(NOE )=9539.981 E(PLAN)=354.866 | ------------------------------------------------------------------------------- NBONDS: found 16236 intra-atom interactions NBONDS: found 16325 intra-atom interactions NBONDS: found 16385 intra-atom interactions NBONDS: found 16415 intra-atom interactions NBONDS: found 16542 intra-atom interactions NBONDS: found 16622 intra-atom interactions NBONDS: found 16671 intra-atom interactions NBONDS: found 16736 intra-atom interactions NBONDS: found 16898 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=28524.150 E(kin)=5963.521 temperature=2955.175 | | Etotal =22560.629 grad(E)=124.672 E(BOND)=2525.078 E(ANGL)=6636.123 | | E(DIHE)=0.000 E(IMPR)=1912.737 E(VDW )=178.515 E(CDIH)=1701.431 | | E(NOE )=9249.410 E(PLAN)=357.334 | ------------------------------------------------------------------------------- NBONDS: found 17050 intra-atom interactions NBONDS: found 17234 intra-atom interactions NBONDS: found 17453 intra-atom interactions NBONDS: found 17629 intra-atom interactions NBONDS: found 17777 intra-atom interactions NBONDS: found 17906 intra-atom interactions NBONDS: found 18019 intra-atom interactions NBONDS: found 18132 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=28773.840 E(kin)=6030.758 temperature=2988.494 | | Etotal =22743.082 grad(E)=123.400 E(BOND)=2483.298 E(ANGL)=6831.397 | | E(DIHE)=0.000 E(IMPR)=1961.060 E(VDW )=195.869 E(CDIH)=1829.565 | | E(NOE )=9079.341 E(PLAN)=362.551 | ------------------------------------------------------------------------------- NBONDS: found 18192 intra-atom interactions NBONDS: found 18340 intra-atom interactions NBONDS: found 18390 intra-atom interactions NBONDS: found 18359 intra-atom interactions NBONDS: found 18451 intra-atom interactions NBONDS: found 18562 intra-atom interactions NBONDS: found 18600 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=28411.436 E(kin)=6063.125 temperature=3004.533 | | Etotal =22348.311 grad(E)=124.277 E(BOND)=2448.843 E(ANGL)=6176.333 | | E(DIHE)=0.000 E(IMPR)=2186.152 E(VDW )=200.420 E(CDIH)=1663.941 | | E(NOE )=9293.368 E(PLAN)=379.254 | ------------------------------------------------------------------------------- NBONDS: found 18712 intra-atom interactions NBONDS: found 18933 intra-atom interactions NBONDS: found 19038 intra-atom interactions NBONDS: found 19105 intra-atom interactions NBONDS: found 19112 intra-atom interactions NBONDS: found 19207 intra-atom interactions NBONDS: found 19410 intra-atom interactions NBONDS: found 19538 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=28488.986 E(kin)=5964.363 temperature=2955.592 | | Etotal =22524.623 grad(E)=125.969 E(BOND)=2743.391 E(ANGL)=6376.873 | | E(DIHE)=0.000 E(IMPR)=1750.864 E(VDW )=222.904 E(CDIH)=1778.510 | | E(NOE )=9348.616 E(PLAN)=303.465 | ------------------------------------------------------------------------------- NBONDS: found 19612 intra-atom interactions NBONDS: found 19732 intra-atom interactions NBONDS: found 19875 intra-atom interactions NBONDS: found 20070 intra-atom interactions NBONDS: found 20230 intra-atom interactions NBONDS: found 20409 intra-atom interactions NBONDS: found 20512 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=28405.966 E(kin)=5877.660 temperature=2912.627 | | Etotal =22528.306 grad(E)=125.797 E(BOND)=2706.076 E(ANGL)=6568.405 | | E(DIHE)=0.000 E(IMPR)=1821.443 E(VDW )=241.893 E(CDIH)=1697.041 | | E(NOE )=9103.378 E(PLAN)=390.072 | ------------------------------------------------------------------------------- NBONDS: found 20584 intra-atom interactions NBONDS: found 20631 intra-atom interactions NBONDS: found 20674 intra-atom interactions NBONDS: found 20792 intra-atom interactions NBONDS: found 20881 intra-atom interactions NBONDS: found 20951 intra-atom interactions NBONDS: found 21024 intra-atom interactions NBONDS: found 21178 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=28636.459 E(kin)=5825.060 temperature=2886.562 | | Etotal =22811.399 grad(E)=129.677 E(BOND)=2571.251 E(ANGL)=6594.572 | | E(DIHE)=0.000 E(IMPR)=1885.746 E(VDW )=245.410 E(CDIH)=1808.823 | | E(NOE )=9315.570 E(PLAN)=390.027 | ------------------------------------------------------------------------------- NBONDS: found 21252 intra-atom interactions NBONDS: found 21281 intra-atom interactions NBONDS: found 21349 intra-atom interactions NBONDS: found 21339 intra-atom interactions NBONDS: found 21328 intra-atom interactions NBONDS: found 21368 intra-atom interactions NBONDS: found 21595 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=28509.352 E(kin)=6155.125 temperature=3050.123 | | Etotal =22354.227 grad(E)=121.979 E(BOND)=2529.895 E(ANGL)=6451.392 | | E(DIHE)=0.000 E(IMPR)=1613.577 E(VDW )=251.248 E(CDIH)=1677.934 | | E(NOE )=9487.032 E(PLAN)=343.148 | ------------------------------------------------------------------------------- NBONDS: found 21792 intra-atom interactions NBONDS: found 21831 intra-atom interactions NBONDS: found 21890 intra-atom interactions NBONDS: found 22019 intra-atom interactions NBONDS: found 22135 intra-atom interactions NBONDS: found 22193 intra-atom interactions NBONDS: found 22293 intra-atom interactions NBONDS: found 22243 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=28625.889 E(kin)=6071.179 temperature=3008.524 | | Etotal =22554.710 grad(E)=125.832 E(BOND)=2684.892 E(ANGL)=6662.850 | | E(DIHE)=0.000 E(IMPR)=1817.954 E(VDW )=256.817 E(CDIH)=1753.695 | | E(NOE )=9006.443 E(PLAN)=372.059 | ------------------------------------------------------------------------------- NBONDS: found 22204 intra-atom interactions NBONDS: found 22265 intra-atom interactions NBONDS: found 22276 intra-atom interactions NBONDS: found 22269 intra-atom interactions NBONDS: found 22256 intra-atom interactions NBONDS: found 22189 intra-atom interactions NBONDS: found 22287 intra-atom interactions NBONDS: found 22364 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=28663.802 E(kin)=6233.319 temperature=3088.871 | | Etotal =22430.483 grad(E)=125.495 E(BOND)=2644.563 E(ANGL)=6687.141 | | E(DIHE)=0.000 E(IMPR)=1737.993 E(VDW )=254.672 E(CDIH)=1639.713 | | E(NOE )=9084.236 E(PLAN)=382.165 | ------------------------------------------------------------------------------- NBONDS: found 22394 intra-atom interactions NBONDS: found 22449 intra-atom interactions NBONDS: found 22536 intra-atom interactions NBONDS: found 22634 intra-atom interactions NBONDS: found 22754 intra-atom interactions NBONDS: found 22752 intra-atom interactions NBONDS: found 22625 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=28515.530 E(kin)=6004.836 temperature=2975.648 | | Etotal =22510.693 grad(E)=121.805 E(BOND)=2554.654 E(ANGL)=6679.324 | | E(DIHE)=0.000 E(IMPR)=1690.370 E(VDW )=259.610 E(CDIH)=1716.697 | | E(NOE )=9249.769 E(PLAN)=360.269 | ------------------------------------------------------------------------------- NBONDS: found 22519 intra-atom interactions NBONDS: found 22479 intra-atom interactions NBONDS: found 22378 intra-atom interactions NBONDS: found 22302 intra-atom interactions NBONDS: found 22179 intra-atom interactions NBONDS: found 22129 intra-atom interactions NBONDS: found 22198 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=28586.319 E(kin)=6046.721 temperature=2996.404 | | Etotal =22539.598 grad(E)=127.137 E(BOND)=2647.722 E(ANGL)=6673.043 | | E(DIHE)=0.000 E(IMPR)=2020.558 E(VDW )=248.811 E(CDIH)=1713.440 | | E(NOE )=8897.889 E(PLAN)=338.135 | ------------------------------------------------------------------------------- NBONDS: found 22273 intra-atom interactions NBONDS: found 22340 intra-atom interactions NBONDS: found 22374 intra-atom interactions NBONDS: found 22480 intra-atom interactions NBONDS: found 22516 intra-atom interactions NBONDS: found 22643 intra-atom interactions NBONDS: found 22765 intra-atom interactions NBONDS: found 22885 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=28424.455 E(kin)=5886.288 temperature=2916.903 | | Etotal =22538.167 grad(E)=127.127 E(BOND)=2702.240 E(ANGL)=6591.496 | | E(DIHE)=0.000 E(IMPR)=1708.022 E(VDW )=256.425 E(CDIH)=1700.733 | | E(NOE )=9195.999 E(PLAN)=383.253 | ------------------------------------------------------------------------------- NBONDS: found 22944 intra-atom interactions NBONDS: found 23020 intra-atom interactions NBONDS: found 23080 intra-atom interactions NBONDS: found 23006 intra-atom interactions NBONDS: found 23007 intra-atom interactions NBONDS: found 23018 intra-atom interactions NBONDS: found 23045 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=28578.786 E(kin)=5937.664 temperature=2942.362 | | Etotal =22641.121 grad(E)=123.260 E(BOND)=2933.245 E(ANGL)=6290.723 | | E(DIHE)=0.000 E(IMPR)=1895.259 E(VDW )=265.192 E(CDIH)=1628.313 | | E(NOE )=9239.128 E(PLAN)=389.260 | ------------------------------------------------------------------------------- NBONDS: found 22990 intra-atom interactions NBONDS: found 23028 intra-atom interactions NBONDS: found 23112 intra-atom interactions NBONDS: found 23202 intra-atom interactions NBONDS: found 23264 intra-atom interactions NBONDS: found 23310 intra-atom interactions NBONDS: found 23301 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=28856.033 E(kin)=5929.046 temperature=2938.091 | | Etotal =22926.987 grad(E)=127.523 E(BOND)=2740.095 E(ANGL)=6850.166 | | E(DIHE)=0.000 E(IMPR)=1746.591 E(VDW )=275.206 E(CDIH)=1742.156 | | E(NOE )=9161.767 E(PLAN)=411.005 | ------------------------------------------------------------------------------- NBONDS: found 23313 intra-atom interactions NBONDS: found 23280 intra-atom interactions NBONDS: found 23255 intra-atom interactions NBONDS: found 23290 intra-atom interactions NBONDS: found 23379 intra-atom interactions NBONDS: found 23343 intra-atom interactions NBONDS: found 23341 intra-atom interactions NBONDS: found 23400 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=28899.507 E(kin)=5955.609 temperature=2951.254 | | Etotal =22943.898 grad(E)=128.187 E(BOND)=2567.331 E(ANGL)=6528.468 | | E(DIHE)=0.000 E(IMPR)=2143.336 E(VDW )=277.873 E(CDIH)=1768.481 | | E(NOE )=9235.348 E(PLAN)=423.061 | ------------------------------------------------------------------------------- NBONDS: found 23550 intra-atom interactions NBONDS: found 23647 intra-atom interactions NBONDS: found 23736 intra-atom interactions NBONDS: found 23865 intra-atom interactions NBONDS: found 23902 intra-atom interactions NBONDS: found 23934 intra-atom interactions NBONDS: found 23994 intra-atom interactions NBONDS: found 24162 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=28861.817 E(kin)=5824.515 temperature=2886.292 | | Etotal =23037.302 grad(E)=126.900 E(BOND)=2794.029 E(ANGL)=6566.873 | | E(DIHE)=0.000 E(IMPR)=1985.585 E(VDW )=287.844 E(CDIH)=1836.406 | | E(NOE )=9162.575 E(PLAN)=403.990 | ------------------------------------------------------------------------------- NBONDS: found 24265 intra-atom interactions NBONDS: found 24321 intra-atom interactions NBONDS: found 24439 intra-atom interactions NBONDS: found 24424 intra-atom interactions NBONDS: found 24458 intra-atom interactions NBONDS: found 24379 intra-atom interactions NBONDS: found 24280 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=28945.526 E(kin)=5798.692 temperature=2873.495 | | Etotal =23146.834 grad(E)=126.761 E(BOND)=2615.813 E(ANGL)=6650.012 | | E(DIHE)=0.000 E(IMPR)=1967.277 E(VDW )=288.306 E(CDIH)=1832.426 | | E(NOE )=9403.173 E(PLAN)=389.827 | ------------------------------------------------------------------------------- NBONDS: found 24316 intra-atom interactions NBONDS: found 24200 intra-atom interactions NBONDS: found 24180 intra-atom interactions NBONDS: found 24212 intra-atom interactions NBONDS: found 24193 intra-atom interactions NBONDS: found 24095 intra-atom interactions NBONDS: found 23997 intra-atom interactions NBONDS: found 23972 intra-atom interactions NBONDS: found 23940 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=28842.696 E(kin)=6107.866 temperature=3026.704 | | Etotal =22734.830 grad(E)=123.701 E(BOND)=2705.556 E(ANGL)=6807.173 | | E(DIHE)=0.000 E(IMPR)=1905.102 E(VDW )=281.548 E(CDIH)=1787.824 | | E(NOE )=8882.123 E(PLAN)=365.503 | ------------------------------------------------------------------------------- NBONDS: found 23979 intra-atom interactions NBONDS: found 23942 intra-atom interactions NBONDS: found 23863 intra-atom interactions NBONDS: found 23842 intra-atom interactions NBONDS: found 23697 intra-atom interactions NBONDS: found 23539 intra-atom interactions NBONDS: found 23441 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=28864.141 E(kin)=6199.342 temperature=3072.034 | | Etotal =22664.799 grad(E)=122.394 E(BOND)=2678.859 E(ANGL)=6537.169 | | E(DIHE)=0.000 E(IMPR)=1766.912 E(VDW )=273.785 E(CDIH)=1694.336 | | E(NOE )=9267.149 E(PLAN)=446.590 | ------------------------------------------------------------------------------- NBONDS: found 23399 intra-atom interactions NBONDS: found 23218 intra-atom interactions NBONDS: found 23167 intra-atom interactions NBONDS: found 23057 intra-atom interactions NBONDS: found 23068 intra-atom interactions NBONDS: found 23076 intra-atom interactions NBONDS: found 23082 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=28812.612 E(kin)=6084.680 temperature=3015.215 | | Etotal =22727.932 grad(E)=123.657 E(BOND)=2625.205 E(ANGL)=6587.563 | | E(DIHE)=0.000 E(IMPR)=1919.035 E(VDW )=260.896 E(CDIH)=1772.794 | | E(NOE )=9163.291 E(PLAN)=399.148 | ------------------------------------------------------------------------------- NBONDS: found 23037 intra-atom interactions NBONDS: found 22943 intra-atom interactions NBONDS: found 22856 intra-atom interactions NBONDS: found 22699 intra-atom interactions NBONDS: found 22613 intra-atom interactions NBONDS: found 22602 intra-atom interactions NBONDS: found 22652 intra-atom interactions NBONDS: found 22678 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=28759.794 E(kin)=5983.543 temperature=2965.097 | | Etotal =22776.251 grad(E)=128.051 E(BOND)=2622.907 E(ANGL)=6781.175 | | E(DIHE)=0.000 E(IMPR)=1723.071 E(VDW )=255.157 E(CDIH)=1690.614 | | E(NOE )=9349.093 E(PLAN)=354.234 | ------------------------------------------------------------------------------- NBONDS: found 22709 intra-atom interactions NBONDS: found 22651 intra-atom interactions NBONDS: found 22578 intra-atom interactions NBONDS: found 22620 intra-atom interactions NBONDS: found 22650 intra-atom interactions NBONDS: found 22615 intra-atom interactions NBONDS: found 22543 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=28836.291 E(kin)=5855.550 temperature=2901.671 | | Etotal =22980.741 grad(E)=126.659 E(BOND)=2666.950 E(ANGL)=6640.042 | | E(DIHE)=0.000 E(IMPR)=2133.014 E(VDW )=247.712 E(CDIH)=1791.264 | | E(NOE )=9152.265 E(PLAN)=349.494 | ------------------------------------------------------------------------------- NBONDS: found 22545 intra-atom interactions NBONDS: found 22639 intra-atom interactions NBONDS: found 22833 intra-atom interactions NBONDS: found 22930 intra-atom interactions NBONDS: found 23048 intra-atom interactions NBONDS: found 23069 intra-atom interactions NBONDS: found 22990 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=28945.824 E(kin)=5942.820 temperature=2944.917 | | Etotal =23003.004 grad(E)=127.365 E(BOND)=2742.584 E(ANGL)=6816.609 | | E(DIHE)=0.000 E(IMPR)=1820.936 E(VDW )=262.460 E(CDIH)=1721.457 | | E(NOE )=9238.444 E(PLAN)=400.514 | ------------------------------------------------------------------------------- NBONDS: found 23134 intra-atom interactions NBONDS: found 23189 intra-atom interactions NBONDS: found 23321 intra-atom interactions NBONDS: found 23254 intra-atom interactions NBONDS: found 23253 intra-atom interactions NBONDS: found 23302 intra-atom interactions NBONDS: found 23311 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=28843.097 E(kin)=6204.261 temperature=3074.472 | | Etotal =22638.835 grad(E)=127.918 E(BOND)=2772.387 E(ANGL)=6350.436 | | E(DIHE)=0.000 E(IMPR)=1956.623 E(VDW )=260.136 E(CDIH)=1754.392 | | E(NOE )=9188.347 E(PLAN)=356.514 | ------------------------------------------------------------------------------- NBONDS: found 23386 intra-atom interactions NBONDS: found 23319 intra-atom interactions NBONDS: found 23333 intra-atom interactions NBONDS: found 23346 intra-atom interactions NBONDS: found 23335 intra-atom interactions NBONDS: found 23261 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=28817.990 E(kin)=6000.584 temperature=2973.541 | | Etotal =22817.407 grad(E)=126.984 E(BOND)=2755.837 E(ANGL)=6691.005 | | E(DIHE)=0.000 E(IMPR)=2001.144 E(VDW )=249.832 E(CDIH)=1621.340 | | E(NOE )=9067.666 E(PLAN)=430.583 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 23208 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=45989.969 E(kin)=6000.584 temperature=2973.541 | | Etotal =39989.386 grad(E)=316.251 E(BOND)=6889.592 E(ANGL)=16727.514 | | E(DIHE)=0.000 E(IMPR)=5002.859 E(VDW )=249.832 E(CDIH)=1621.340 | | E(NOE )=9067.666 E(PLAN)=430.583 | ------------------------------------------------------------------------------- NBONDS: found 23106 intra-atom interactions NBONDS: found 23068 intra-atom interactions NBONDS: found 23062 intra-atom interactions NBONDS: found 23140 intra-atom interactions NBONDS: found 23202 intra-atom interactions NBONDS: found 23214 intra-atom interactions NBONDS: found 23271 intra-atom interactions NBONDS: found 23350 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=37738.225 E(kin)=6707.141 temperature=3323.670 | | Etotal =31031.084 grad(E)=208.407 E(BOND)=3152.967 E(ANGL)=9579.988 | | E(DIHE)=0.000 E(IMPR)=2432.002 E(VDW )=253.836 E(CDIH)=1897.341 | | E(NOE )=13169.494 E(PLAN)=545.457 | ------------------------------------------------------------------------------- NBONDS: found 23473 intra-atom interactions NBONDS: found 23512 intra-atom interactions NBONDS: found 23663 intra-atom interactions NBONDS: found 23776 intra-atom interactions NBONDS: found 23872 intra-atom interactions NBONDS: found 23883 intra-atom interactions NBONDS: found 23803 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=36388.193 E(kin)=6234.178 temperature=3089.297 | | Etotal =30154.014 grad(E)=199.166 E(BOND)=2854.140 E(ANGL)=9006.314 | | E(DIHE)=0.000 E(IMPR)=2276.352 E(VDW )=260.281 E(CDIH)=1692.700 | | E(NOE )=13591.074 E(PLAN)=473.154 | ------------------------------------------------------------------------------- NBONDS: found 23751 intra-atom interactions NBONDS: found 23754 intra-atom interactions NBONDS: found 23801 intra-atom interactions NBONDS: found 23787 intra-atom interactions NBONDS: found 23731 intra-atom interactions NBONDS: found 23694 intra-atom interactions NBONDS: found 23598 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=36251.923 E(kin)=6214.851 temperature=3079.720 | | Etotal =30037.072 grad(E)=198.998 E(BOND)=2768.547 E(ANGL)=9183.550 | | E(DIHE)=0.000 E(IMPR)=2116.786 E(VDW )=255.525 E(CDIH)=1668.303 | | E(NOE )=13596.552 E(PLAN)=447.808 | ------------------------------------------------------------------------------- NBONDS: found 23616 intra-atom interactions NBONDS: found 23645 intra-atom interactions NBONDS: found 23796 intra-atom interactions NBONDS: found 23783 intra-atom interactions NBONDS: found 23913 intra-atom interactions NBONDS: found 24013 intra-atom interactions NBONDS: found 24212 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=36043.163 E(kin)=6130.791 temperature=3038.064 | | Etotal =29912.372 grad(E)=195.783 E(BOND)=2712.007 E(ANGL)=8613.418 | | E(DIHE)=0.000 E(IMPR)=2431.533 E(VDW )=267.495 E(CDIH)=1628.274 | | E(NOE )=13786.196 E(PLAN)=473.449 | ------------------------------------------------------------------------------- NBONDS: found 24328 intra-atom interactions NBONDS: found 24305 intra-atom interactions NBONDS: found 24382 intra-atom interactions NBONDS: found 24623 intra-atom interactions NBONDS: found 24710 intra-atom interactions NBONDS: found 24816 intra-atom interactions NBONDS: found 24947 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=36021.473 E(kin)=6071.536 temperature=3008.701 | | Etotal =29949.937 grad(E)=200.639 E(BOND)=2737.495 E(ANGL)=8461.004 | | E(DIHE)=0.000 E(IMPR)=2269.195 E(VDW )=277.614 E(CDIH)=1640.294 | | E(NOE )=14086.705 E(PLAN)=477.629 | ------------------------------------------------------------------------------- NBONDS: found 25160 intra-atom interactions NBONDS: found 25260 intra-atom interactions NBONDS: found 25383 intra-atom interactions NBONDS: found 25379 intra-atom interactions NBONDS: found 25356 intra-atom interactions NBONDS: found 25354 intra-atom interactions NBONDS: found 25494 intra-atom interactions NBONDS: found 25553 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=35835.502 E(kin)=6109.537 temperature=3027.532 | | Etotal =29725.965 grad(E)=196.693 E(BOND)=2669.274 E(ANGL)=8907.644 | | E(DIHE)=0.000 E(IMPR)=2166.090 E(VDW )=289.377 E(CDIH)=1665.729 | | E(NOE )=13573.170 E(PLAN)=454.681 | ------------------------------------------------------------------------------- NBONDS: found 25499 intra-atom interactions NBONDS: found 25446 intra-atom interactions NBONDS: found 25494 intra-atom interactions NBONDS: found 25548 intra-atom interactions NBONDS: found 25641 intra-atom interactions NBONDS: found 25776 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=35811.845 E(kin)=5859.289 temperature=2903.524 | | Etotal =29952.555 grad(E)=203.356 E(BOND)=3095.176 E(ANGL)=9112.812 | | E(DIHE)=0.000 E(IMPR)=1987.687 E(VDW )=293.615 E(CDIH)=1757.953 | | E(NOE )=13240.980 E(PLAN)=464.331 | ------------------------------------------------------------------------------- NBONDS: found 25866 intra-atom interactions NBONDS: found 25919 intra-atom interactions NBONDS: found 25936 intra-atom interactions NBONDS: found 25986 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as true X-PLOR> vector do (store7=x) (all) ! Store first image in stores. SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store8=y) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store9=z) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store4=vx) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store5=vy) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector do (store6=vz) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag FOR LOOP: symbol IMAGE set to -1.00000 (real) X-PLOR> X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" COOR>REMARK DATE:16-Aug-96 19:21:24 created by user: COOR>ATOM 1 P GUA 1 14.209 3.014 7.103 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 11.537 5.626 8.265 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> vector do (x=x * $image) (known) SELRPN: 677 atoms have been selected out of 677 X-PLOR> vector identity (store1) (not known) ! Set store1 to unknowns. SELRPN: 0 atoms have been selected out of 677 X-PLOR> X-PLOR> ! Create local ideal geometry by template fitting; X-PLOR> ! this also takes care of unknown atoms. X-PLOR> X-PLOR> coordinates copy end ! Store current coordinates in comparison set. COOR: selected main coordinates copied to comp X-PLOR> coordinates initialize end COOR: selected main coordinates initialized X-PLOR> coordinates COOR>REMARK 5 FILENAME="/sgi/people/dcs/ws/xplor/italy2.4x/template.pdb" COOR>REMARK 5 DATE:27-Apr-96 13:42:54 created by user: COOR>ATOM 1 P GUA A 1 -7.862 1.642 2.093 1.00 0.00 A COOR>ATOM 2 O1P GUA A 1 -9.267 1.385 1.685 1.00 0.00 A X-PLOR> X-PLOR> ! END in PDB file X-PLOR> X-PLOR> set echo=off message=off end R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7055 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7472 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9792 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9508 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0506 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2484 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9238 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1573 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2003 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9812 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.6151 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.5692 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.7063 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4470 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2836 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1019 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5560 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9356 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5821 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.7850 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6503 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 15593 intra-atom interactions NBONDS: found 15648 intra-atom interactions NBONDS: found 15731 intra-atom interactions NBONDS: found 15791 intra-atom interactions NBONDS: found 15863 intra-atom interactions NBONDS: found 15942 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =109853.105 grad(E)=334.652 E(BOND)=15480.345 E(VDW )=13701.841 | | E(CDIH)=4308.323 E(NOE )=75735.493 E(PLAN)=627.102 | ------------------------------------------------------------------------------- NBONDS: found 15986 intra-atom interactions NBONDS: found 15974 intra-atom interactions NBONDS: found 15967 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =60454.939 grad(E)=183.883 E(BOND)=4727.856 E(VDW )=9861.836 | | E(CDIH)=2904.323 E(NOE )=42558.524 E(PLAN)=402.400 | ------------------------------------------------------------------------------- NBONDS: found 15909 intra-atom interactions NBONDS: found 15797 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =41883.578 grad(E)=111.067 E(BOND)=2065.274 E(VDW )=6861.175 | | E(CDIH)=2141.270 E(NOE )=30551.314 E(PLAN)=264.545 | ------------------------------------------------------------------------------- NBONDS: found 15666 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =33213.647 grad(E)=81.718 E(BOND)=1258.596 E(VDW )=5249.124 | | E(CDIH)=1897.444 E(NOE )=24543.362 E(PLAN)=265.120 | ------------------------------------------------------------------------------- NBONDS: found 15607 intra-atom interactions NBONDS: found 15533 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =27489.042 grad(E)=61.340 E(BOND)=1002.885 E(VDW )=4025.511 | | E(CDIH)=1903.589 E(NOE )=20279.274 E(PLAN)=277.783 | ------------------------------------------------------------------------------- NBONDS: found 15382 intra-atom interactions NBONDS: found 15470 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =24099.892 grad(E)=65.691 E(BOND)=915.939 E(VDW )=3426.608 | | E(CDIH)=1644.822 E(NOE )=17825.927 E(PLAN)=286.596 | ------------------------------------------------------------------------------- NBONDS: found 15401 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =22461.934 grad(E)=44.852 E(BOND)=723.024 E(VDW )=3079.591 | | E(CDIH)=1752.406 E(NOE )=16608.610 E(PLAN)=298.304 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =22457.272 grad(E)=44.862 E(BOND)=723.588 E(VDW )=3078.705 | | E(CDIH)=1752.104 E(NOE )=16604.548 E(PLAN)=298.327 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =22732.047 grad(E)=68.337 E(BOND)=723.612 E(VDW )=3078.671 | | E(CDIH)=2027.046 E(NOE )=16604.391 E(PLAN)=298.328 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =22457.095 grad(E)=44.863 E(BOND)=723.612 E(VDW )=3078.671 | | E(CDIH)=1752.093 E(NOE )=16604.391 E(PLAN)=298.328 | ------------------------------------------------------------------------------- %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 15358 intra-atom interactions NBONDS: found 15278 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =110850.529 grad(E)=410.772 E(BOND)=14880.428 E(ANGL)=65279.769 | | E(VDW )=4749.000 E(CDIH)=3120.556 E(NOE )=22248.948 E(PLAN)=571.828 | ------------------------------------------------------------------------------- NBONDS: found 15211 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =80752.936 grad(E)=195.491 E(BOND)=5458.936 E(ANGL)=38930.477 | | E(VDW )=5678.676 E(CDIH)=3657.037 E(NOE )=26456.824 E(PLAN)=570.986 | ------------------------------------------------------------------------------- NBONDS: found 15177 intra-atom interactions NBONDS: found 15139 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =67098.748 grad(E)=164.976 E(BOND)=4157.638 E(ANGL)=28498.356 | | E(VDW )=5451.797 E(CDIH)=3726.699 E(NOE )=24734.578 E(PLAN)=529.679 | ------------------------------------------------------------------------------- NBONDS: found 15071 intra-atom interactions NBONDS: found 14962 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =57398.567 grad(E)=129.730 E(BOND)=3087.468 E(ANGL)=21580.882 | | E(VDW )=5071.960 E(CDIH)=3678.399 E(NOE )=23541.423 E(PLAN)=438.435 | ------------------------------------------------------------------------------- NBONDS: found 14813 intra-atom interactions NBONDS: found 14620 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =51616.365 grad(E)=84.082 E(BOND)=2407.391 E(ANGL)=18633.032 | | E(VDW )=4684.376 E(CDIH)=3592.971 E(NOE )=21884.307 E(PLAN)=414.287 | ------------------------------------------------------------------------------- NBONDS: found 14471 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =47705.096 grad(E)=76.347 E(BOND)=2267.151 E(ANGL)=16632.873 | | E(VDW )=3922.724 E(CDIH)=3625.305 E(NOE )=20809.472 E(PLAN)=447.570 | ------------------------------------------------------------------------------- NBONDS: found 14345 intra-atom interactions NBONDS: found 14219 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =44012.410 grad(E)=75.464 E(BOND)=2185.048 E(ANGL)=15069.239 | | E(VDW )=3321.434 E(CDIH)=3501.441 E(NOE )=19488.741 E(PLAN)=446.507 | ------------------------------------------------------------------------------- NBONDS: found 14038 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =40870.365 grad(E)=67.737 E(BOND)=1798.209 E(ANGL)=13747.883 | | E(VDW )=3095.550 E(CDIH)=3431.575 E(NOE )=18375.589 E(PLAN)=421.558 | ------------------------------------------------------------------------------- NBONDS: found 13824 intra-atom interactions NBONDS: found 13637 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =38541.299 grad(E)=51.402 E(BOND)=1658.821 E(ANGL)=12784.717 | | E(VDW )=2871.451 E(CDIH)=3171.429 E(NOE )=17681.757 E(PLAN)=373.124 | ------------------------------------------------------------------------------- NBONDS: found 13443 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =36655.586 grad(E)=47.207 E(BOND)=1655.933 E(ANGL)=11960.505 | | E(VDW )=2668.692 E(CDIH)=2995.013 E(NOE )=17070.831 E(PLAN)=304.611 | ------------------------------------------------------------------------------- NBONDS: found 13342 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =34769.599 grad(E)=55.181 E(BOND)=1440.385 E(ANGL)=11335.269 | | E(VDW )=2310.407 E(CDIH)=2888.886 E(NOE )=16547.660 E(PLAN)=246.993 | ------------------------------------------------------------------------------- NBONDS: found 13222 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =33029.698 grad(E)=58.033 E(BOND)=1463.558 E(ANGL)=10906.869 | | E(VDW )=2086.262 E(CDIH)=2817.646 E(NOE )=15546.270 E(PLAN)=209.093 | ------------------------------------------------------------------------------- NBONDS: found 13091 intra-atom interactions NBONDS: found 13018 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =31505.512 grad(E)=50.934 E(BOND)=1335.252 E(ANGL)=10537.374 | | E(VDW )=2058.859 E(CDIH)=2748.547 E(NOE )=14622.819 E(PLAN)=202.661 | ------------------------------------------------------------------------------- NBONDS: found 12939 intra-atom interactions NBONDS: found 12879 intra-atom interactions NBONDS: found 12821 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =29738.033 grad(E)=59.138 E(BOND)=1262.560 E(ANGL)=9718.697 | | E(VDW )=2137.387 E(CDIH)=2711.769 E(NOE )=13696.700 E(PLAN)=210.920 | ------------------------------------------------------------------------------- NBONDS: found 12739 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =27778.891 grad(E)=51.191 E(BOND)=1140.582 E(ANGL)=8968.034 | | E(VDW )=2024.414 E(CDIH)=2644.853 E(NOE )=12801.187 E(PLAN)=199.822 | ------------------------------------------------------------------------------- NBONDS: found 12626 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =25929.910 grad(E)=41.232 E(BOND)=1193.401 E(ANGL)=7338.814 | | E(VDW )=2011.010 E(CDIH)=2659.923 E(NOE )=12527.570 E(PLAN)=199.193 | ------------------------------------------------------------------------------- NBONDS: found 12546 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =24149.735 grad(E)=53.299 E(BOND)=1088.954 E(ANGL)=6540.134 | | E(VDW )=1871.789 E(CDIH)=2650.964 E(NOE )=11801.741 E(PLAN)=196.155 | ------------------------------------------------------------------------------- NBONDS: found 12466 intra-atom interactions NBONDS: found 12347 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =23022.327 grad(E)=39.965 E(BOND)=1049.099 E(ANGL)=6323.915 | | E(VDW )=1638.105 E(CDIH)=2637.482 E(NOE )=11185.264 E(PLAN)=188.461 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =21901.882 grad(E)=46.099 E(BOND)=980.682 E(ANGL)=6106.658 | | E(VDW )=1475.921 E(CDIH)=2601.563 E(NOE )=10569.753 E(PLAN)=167.306 | ------------------------------------------------------------------------------- NBONDS: found 12146 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =20871.694 grad(E)=42.257 E(BOND)=874.574 E(ANGL)=5772.646 | | E(VDW )=1394.673 E(CDIH)=2602.249 E(NOE )=10084.881 E(PLAN)=142.671 | ------------------------------------------------------------------------------- NBONDS: found 12050 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =20112.818 grad(E)=35.631 E(BOND)=793.659 E(ANGL)=5638.865 | | E(VDW )=1284.491 E(CDIH)=2583.093 E(NOE )=9677.676 E(PLAN)=135.034 | ------------------------------------------------------------------------------- NBONDS: found 11942 intra-atom interactions NBONDS: found 11877 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =19345.238 grad(E)=36.022 E(BOND)=716.759 E(ANGL)=5610.118 | | E(VDW )=1205.764 E(CDIH)=2590.841 E(NOE )=9093.816 E(PLAN)=127.941 | ------------------------------------------------------------------------------- NBONDS: found 11830 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =18600.714 grad(E)=34.360 E(BOND)=675.819 E(ANGL)=5451.831 | | E(VDW )=1197.629 E(CDIH)=2571.280 E(NOE )=8575.964 E(PLAN)=128.191 | ------------------------------------------------------------------------------- NBONDS: found 11792 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =18035.016 grad(E)=28.781 E(BOND)=656.138 E(ANGL)=5204.687 | | E(VDW )=1193.430 E(CDIH)=2534.506 E(NOE )=8314.546 E(PLAN)=131.710 | ------------------------------------------------------------------------------- NBONDS: found 11737 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =17548.702 grad(E)=28.098 E(BOND)=639.753 E(ANGL)=5058.129 | | E(VDW )=1166.017 E(CDIH)=2531.744 E(NOE )=8014.530 E(PLAN)=138.529 | ------------------------------------------------------------------------------- --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =17101.327 grad(E)=25.550 E(BOND)=628.667 E(ANGL)=4942.435 | | E(VDW )=1117.061 E(CDIH)=2517.567 E(NOE )=7753.446 E(PLAN)=142.151 | ------------------------------------------------------------------------------- NBONDS: found 11619 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =16673.921 grad(E)=27.919 E(BOND)=638.531 E(ANGL)=4960.902 | | E(VDW )=1086.217 E(CDIH)=2459.622 E(NOE )=7392.257 E(PLAN)=136.392 | ------------------------------------------------------------------------------- NBONDS: found 11511 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =16259.850 grad(E)=24.925 E(BOND)=629.912 E(ANGL)=4972.214 | | E(VDW )=1118.020 E(CDIH)=2419.698 E(NOE )=6999.095 E(PLAN)=120.911 | ------------------------------------------------------------------------------- --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =15847.240 grad(E)=24.610 E(BOND)=635.010 E(ANGL)=4864.153 | | E(VDW )=1110.694 E(CDIH)=2355.405 E(NOE )=6770.156 E(PLAN)=111.822 | ------------------------------------------------------------------------------- NBONDS: found 11467 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =15463.933 grad(E)=23.853 E(BOND)=585.221 E(ANGL)=4754.206 | | E(VDW )=1089.341 E(CDIH)=2307.237 E(NOE )=6617.768 E(PLAN)=110.159 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! Dynamics, slowly introducing dihedral and improper angles X-PLOR> X-PLOR> flags include dihe impr end X-PLOR> X-PLOR> evaluate ($nstep1=int($high_steps/8)) ! Dynamics runs 1, 2, 3 and 5 EVALUATE: symbol $NSTEP1 set to 750.000 (real) X-PLOR> evaluate ($nstep2=int($high_steps/2)) ! Dynamics run 4 EVALUATE: symbol $NSTEP2 set to 3000.00 (real) X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.1 dihe 0.05 impr 0.05 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=maxwell firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: velocities assigned at 3000.0000 K, SEED= 0.144271786E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : -0.08466 0.01541 -0.03260 ang. mom. [amu A/ps] : 146485.34761 -96569.11530 76537.55275 kin. ener. [Kcal/mol] : 0.68503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODIMP: improper type-based parameters retrieved NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 11432 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=20992.635 E(kin)=6071.623 temperature=3008.744 | | Etotal =14921.012 grad(E)=60.294 E(BOND)=58.522 E(ANGL)=475.421 | | E(DIHE)=0.000 E(IMPR)=4262.563 E(VDW )=1089.341 E(CDIH)=2307.237 | | E(NOE )=6617.768 E(PLAN)=110.159 | ------------------------------------------------------------------------------- NBONDS: found 11446 intra-atom interactions NBONDS: found 11453 intra-atom interactions NBONDS: found 11423 intra-atom interactions NBONDS: found 11413 intra-atom interactions NBONDS: found 11409 intra-atom interactions NBONDS: found 11387 intra-atom interactions NBONDS: found 11335 intra-atom interactions NBONDS: found 11285 intra-atom interactions NBONDS: found 11218 intra-atom interactions NBONDS: found 11197 intra-atom interactions NBONDS: found 11174 intra-atom interactions NBONDS: found 11160 intra-atom interactions NBONDS: found 11100 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=19021.980 E(kin)=6490.240 temperature=3216.187 | | Etotal =12531.740 grad(E)=71.038 E(BOND)=2543.812 E(ANGL)=4078.793 | | E(DIHE)=0.000 E(IMPR)=1442.283 E(VDW )=467.319 E(CDIH)=1031.140 | | E(NOE )=2909.122 E(PLAN)=59.272 | ------------------------------------------------------------------------------- NBONDS: found 11075 intra-atom interactions NBONDS: found 11060 intra-atom interactions NBONDS: found 11037 intra-atom interactions NBONDS: found 11014 intra-atom interactions NBONDS: found 10990 intra-atom interactions NBONDS: found 10950 intra-atom interactions NBONDS: found 10927 intra-atom interactions NBONDS: found 10979 intra-atom interactions NBONDS: found 10957 intra-atom interactions NBONDS: found 10939 intra-atom interactions NBONDS: found 10834 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=16339.622 E(kin)=6619.946 temperature=3280.461 | | Etotal =9719.677 grad(E)=64.990 E(BOND)=2205.738 E(ANGL)=2949.357 | | E(DIHE)=0.000 E(IMPR)=1019.564 E(VDW )=427.198 E(CDIH)=667.775 | | E(NOE )=2349.768 E(PLAN)=100.277 | ------------------------------------------------------------------------------- NBONDS: found 10805 intra-atom interactions NBONDS: found 10794 intra-atom interactions NBONDS: found 10750 intra-atom interactions NBONDS: found 10717 intra-atom interactions NBONDS: found 10699 intra-atom interactions NBONDS: found 10637 intra-atom interactions NBONDS: found 10650 intra-atom interactions NBONDS: found 10581 intra-atom interactions NBONDS: found 10540 intra-atom interactions NBONDS: found 10534 intra-atom interactions NBONDS: found 10445 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=14629.833 E(kin)=6494.852 temperature=3218.472 | | Etotal =8134.982 grad(E)=60.228 E(BOND)=1959.821 E(ANGL)=2748.508 | | E(DIHE)=0.000 E(IMPR)=925.506 E(VDW )=212.668 E(CDIH)=368.211 | | E(NOE )=1825.040 E(PLAN)=95.228 | ------------------------------------------------------------------------------- NBONDS: found 10352 intra-atom interactions NBONDS: found 10321 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10232 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10189 intra-atom interactions NBONDS: found 10146 intra-atom interactions NBONDS: found 10143 intra-atom interactions NBONDS: found 10144 intra-atom interactions NBONDS: found 10166 intra-atom interactions NBONDS: found 10196 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14118.927 E(kin)=5808.706 temperature=2878.458 | | Etotal =8310.221 grad(E)=64.190 E(BOND)=2079.255 E(ANGL)=2686.871 | | E(DIHE)=0.000 E(IMPR)=846.738 E(VDW )=349.952 E(CDIH)=316.134 | | E(NOE )=1961.122 E(PLAN)=70.151 | ------------------------------------------------------------------------------- NBONDS: found 10162 intra-atom interactions NBONDS: found 10148 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10137 intra-atom interactions NBONDS: found 10143 intra-atom interactions NBONDS: found 10139 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10116 intra-atom interactions NBONDS: found 10151 intra-atom interactions NBONDS: found 10123 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10117 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13044.788 E(kin)=6459.662 temperature=3201.034 | | Etotal =6585.126 grad(E)=58.346 E(BOND)=1861.265 E(ANGL)=2236.355 | | E(DIHE)=0.000 E(IMPR)=755.138 E(VDW )=259.455 E(CDIH)=199.802 | | E(NOE )=1178.167 E(PLAN)=94.945 | ------------------------------------------------------------------------------- NBONDS: found 10199 intra-atom interactions NBONDS: found 10218 intra-atom interactions NBONDS: found 10190 intra-atom interactions NBONDS: found 10171 intra-atom interactions NBONDS: found 10147 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10138 intra-atom interactions NBONDS: found 10121 intra-atom interactions NBONDS: found 10111 intra-atom interactions NBONDS: found 10098 intra-atom interactions NBONDS: found 10069 intra-atom interactions NBONDS: found 10103 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12795.068 E(kin)=5946.918 temperature=2946.948 | | Etotal =6848.150 grad(E)=59.429 E(BOND)=1815.394 E(ANGL)=2382.735 | | E(DIHE)=0.000 E(IMPR)=766.830 E(VDW )=273.966 E(CDIH)=172.022 | | E(NOE )=1326.379 E(PLAN)=110.824 | ------------------------------------------------------------------------------- NBONDS: found 10105 intra-atom interactions NBONDS: found 10126 intra-atom interactions NBONDS: found 10099 intra-atom interactions NBONDS: found 10096 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10037 intra-atom interactions NBONDS: found 10026 intra-atom interactions NBONDS: found 9950 intra-atom interactions NBONDS: found 9893 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12530.495 E(kin)=6020.353 temperature=2983.338 | | Etotal =6510.143 grad(E)=59.751 E(BOND)=1876.134 E(ANGL)=2373.190 | | E(DIHE)=0.000 E(IMPR)=695.693 E(VDW )=198.038 E(CDIH)=155.772 | | E(NOE )=1137.504 E(PLAN)=73.812 | ------------------------------------------------------------------------------- NBONDS: found 9876 intra-atom interactions NBONDS: found 9825 intra-atom interactions NBONDS: found 9754 intra-atom interactions NBONDS: found 9711 intra-atom interactions NBONDS: found 9693 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9652 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16540.365 E(kin)=6222.519 temperature=3083.519 | | Etotal =10317.847 grad(E)=108.664 E(BOND)=3420.366 E(ANGL)=4186.607 | | E(DIHE)=0.000 E(IMPR)=1255.561 E(VDW )=176.416 E(CDIH)=192.214 | | E(NOE )=1025.540 E(PLAN)=61.143 | ------------------------------------------------------------------------------- NBONDS: found 9603 intra-atom interactions NBONDS: found 9606 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9484 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9427 intra-atom interactions NBONDS: found 9476 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12908.312 E(kin)=6298.369 temperature=3121.107 | | Etotal =6609.942 grad(E)=83.901 E(BOND)=1953.705 E(ANGL)=2361.581 | | E(DIHE)=0.000 E(IMPR)=822.656 E(VDW )=309.223 E(CDIH)=272.215 | | E(NOE )=827.620 E(PLAN)=62.942 | ------------------------------------------------------------------------------- NBONDS: found 9482 intra-atom interactions NBONDS: found 9495 intra-atom interactions NBONDS: found 9456 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9550 intra-atom interactions NBONDS: found 9533 intra-atom interactions NBONDS: found 9555 intra-atom interactions NBONDS: found 9559 intra-atom interactions NBONDS: found 9617 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12515.078 E(kin)=6087.660 temperature=3016.691 | | Etotal =6427.418 grad(E)=82.050 E(BOND)=1835.989 E(ANGL)=2330.665 | | E(DIHE)=0.000 E(IMPR)=843.927 E(VDW )=251.045 E(CDIH)=231.370 | | E(NOE )=912.673 E(PLAN)=21.748 | ------------------------------------------------------------------------------- NBONDS: found 9679 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9724 intra-atom interactions NBONDS: found 9748 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9803 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9801 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9770 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12669.302 E(kin)=6202.540 temperature=3073.619 | | Etotal =6466.762 grad(E)=82.697 E(BOND)=1687.288 E(ANGL)=2380.525 | | E(DIHE)=0.000 E(IMPR)=877.395 E(VDW )=291.236 E(CDIH)=185.616 | | E(NOE )=987.623 E(PLAN)=57.079 | ------------------------------------------------------------------------------- NBONDS: found 9748 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9735 intra-atom interactions NBONDS: found 9725 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9650 intra-atom interactions NBONDS: found 9683 intra-atom interactions NBONDS: found 9741 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9813 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12537.171 E(kin)=5917.410 temperature=2932.325 | | Etotal =6619.761 grad(E)=85.173 E(BOND)=1833.547 E(ANGL)=2361.060 | | E(DIHE)=0.000 E(IMPR)=870.754 E(VDW )=290.731 E(CDIH)=177.747 | | E(NOE )=1041.372 E(PLAN)=44.550 | ------------------------------------------------------------------------------- NBONDS: found 9791 intra-atom interactions NBONDS: found 9820 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9885 intra-atom interactions NBONDS: found 9916 intra-atom interactions NBONDS: found 9935 intra-atom interactions NBONDS: found 9973 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12614.930 E(kin)=5985.615 temperature=2966.123 | | Etotal =6629.315 grad(E)=83.157 E(BOND)=1797.269 E(ANGL)=2524.656 | | E(DIHE)=0.000 E(IMPR)=903.498 E(VDW )=264.929 E(CDIH)=184.863 | | E(NOE )=897.242 E(PLAN)=56.860 | ------------------------------------------------------------------------------- NBONDS: found 9985 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 10077 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10107 intra-atom interactions NBONDS: found 10116 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10114 intra-atom interactions NBONDS: found 10074 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12666.869 E(kin)=6033.077 temperature=2989.643 | | Etotal =6633.792 grad(E)=83.099 E(BOND)=1911.947 E(ANGL)=2275.275 | | E(DIHE)=0.000 E(IMPR)=856.896 E(VDW )=288.750 E(CDIH)=166.726 | | E(NOE )=1084.632 E(PLAN)=49.565 | ------------------------------------------------------------------------------- NBONDS: found 10057 intra-atom interactions NBONDS: found 10018 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 10045 intra-atom interactions NBONDS: found 10079 intra-atom interactions NBONDS: found 10087 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10005 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12643.635 E(kin)=5931.078 temperature=2939.098 | | Etotal =6712.558 grad(E)=85.433 E(BOND)=2040.254 E(ANGL)=2433.997 | | E(DIHE)=0.000 E(IMPR)=777.717 E(VDW )=228.909 E(CDIH)=183.320 | | E(NOE )=1009.595 E(PLAN)=38.766 | ------------------------------------------------------------------------------- NBONDS: found 9971 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 9940 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 9992 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 728 exclusions and 0 interactions(1-4) NBONDS: found 9994 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13491.933 E(kin)=6032.275 temperature=2989.246 | | Etotal =7459.658 grad(E)=95.175 E(BOND)=1897.048 E(ANGL)=2410.110 | | E(DIHE)=0.000 E(IMPR)=1675.046 E(VDW )=260.310 E(CDIH)=168.110 | | E(NOE )=1009.409 E(PLAN)=39.624 | ------------------------------------------------------------------------------- NBONDS: found 9958 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9869 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9873 intra-atom interactions NBONDS: found 9857 intra-atom interactions NBONDS: found 9895 intra-atom interactions NBONDS: found 9883 intra-atom interactions NBONDS: found 9938 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12343.892 E(kin)=6349.421 temperature=3146.405 | | Etotal =5994.471 grad(E)=91.386 E(BOND)=1879.767 E(ANGL)=2208.300 | | E(DIHE)=0.000 E(IMPR)=652.312 E(VDW )=272.953 E(CDIH)=190.246 | | E(NOE )=739.862 E(PLAN)=51.031 | ------------------------------------------------------------------------------- NBONDS: found 9926 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 9943 intra-atom interactions NBONDS: found 9942 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9997 intra-atom interactions NBONDS: found 9983 intra-atom interactions NBONDS: found 9919 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12251.252 E(kin)=6060.917 temperature=3003.439 | | Etotal =6190.335 grad(E)=91.277 E(BOND)=1629.231 E(ANGL)=2494.600 | | E(DIHE)=0.000 E(IMPR)=620.481 E(VDW )=282.612 E(CDIH)=208.262 | | E(NOE )=916.359 E(PLAN)=38.792 | ------------------------------------------------------------------------------- NBONDS: found 9905 intra-atom interactions NBONDS: found 9863 intra-atom interactions NBONDS: found 9841 intra-atom interactions NBONDS: found 9887 intra-atom interactions NBONDS: found 9892 intra-atom interactions NBONDS: found 9891 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 9943 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12098.715 E(kin)=5954.929 temperature=2950.917 | | Etotal =6143.787 grad(E)=88.775 E(BOND)=1758.621 E(ANGL)=2404.641 | | E(DIHE)=0.000 E(IMPR)=643.796 E(VDW )=280.722 E(CDIH)=185.586 | | E(NOE )=840.206 E(PLAN)=30.213 | ------------------------------------------------------------------------------- NBONDS: found 9928 intra-atom interactions NBONDS: found 9919 intra-atom interactions NBONDS: found 9926 intra-atom interactions NBONDS: found 9921 intra-atom interactions NBONDS: found 9932 intra-atom interactions NBONDS: found 9933 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 9947 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12140.268 E(kin)=6098.798 temperature=3022.210 | | Etotal =6041.470 grad(E)=90.870 E(BOND)=1646.160 E(ANGL)=2294.896 | | E(DIHE)=0.000 E(IMPR)=786.859 E(VDW )=295.462 E(CDIH)=153.023 | | E(NOE )=822.252 E(PLAN)=42.820 | ------------------------------------------------------------------------------- NBONDS: found 9950 intra-atom interactions NBONDS: found 9947 intra-atom interactions NBONDS: found 9910 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9961 intra-atom interactions NBONDS: found 9971 intra-atom interactions NBONDS: found 9986 intra-atom interactions NBONDS: found 9963 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12157.885 E(kin)=6056.998 temperature=3001.497 | | Etotal =6100.887 grad(E)=90.154 E(BOND)=1781.359 E(ANGL)=2309.316 | | E(DIHE)=0.000 E(IMPR)=725.482 E(VDW )=292.194 E(CDIH)=112.191 | | E(NOE )=838.287 E(PLAN)=42.057 | ------------------------------------------------------------------------------- NBONDS: found 9971 intra-atom interactions NBONDS: found 9981 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 10054 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10168 intra-atom interactions NBONDS: found 10205 intra-atom interactions NBONDS: found 10197 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12024.795 E(kin)=6086.694 temperature=3016.213 | | Etotal =5938.101 grad(E)=90.246 E(BOND)=1795.808 E(ANGL)=2119.095 | | E(DIHE)=0.000 E(IMPR)=693.485 E(VDW )=306.817 E(CDIH)=109.604 | | E(NOE )=862.784 E(PLAN)=50.508 | ------------------------------------------------------------------------------- NBONDS: found 10226 intra-atom interactions NBONDS: found 10210 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10091 intra-atom interactions NBONDS: found 10042 intra-atom interactions NBONDS: found 10004 intra-atom interactions NBONDS: found 10019 intra-atom interactions NBONDS: found 10016 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12036.676 E(kin)=6006.351 temperature=2976.399 | | Etotal =6030.325 grad(E)=91.530 E(BOND)=1913.215 E(ANGL)=2208.485 | | E(DIHE)=0.000 E(IMPR)=680.366 E(VDW )=285.858 E(CDIH)=141.581 | | E(NOE )=765.135 E(PLAN)=35.684 | ------------------------------------------------------------------------------- NBONDS: found 10037 intra-atom interactions NBONDS: found 10068 intra-atom interactions NBONDS: found 10104 intra-atom interactions NBONDS: found 10106 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8810 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16342.468 E(kin)=6046.956 temperature=2996.521 | | Etotal =10295.512 grad(E)=175.342 E(BOND)=3304.200 E(ANGL)=4568.483 | | E(DIHE)=0.000 E(IMPR)=1424.364 E(VDW )=31.908 E(CDIH)=115.846 | | E(NOE )=804.061 E(PLAN)=46.650 | ------------------------------------------------------------------------------- NBONDS: found 8851 intra-atom interactions NBONDS: found 8888 intra-atom interactions NBONDS: found 8915 intra-atom interactions NBONDS: found 8975 intra-atom interactions NBONDS: found 8997 intra-atom interactions NBONDS: found 9089 intra-atom interactions NBONDS: found 9111 intra-atom interactions NBONDS: found 9144 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12606.392 E(kin)=6308.849 temperature=3126.299 | | Etotal =6297.544 grad(E)=133.699 E(BOND)=2026.599 E(ANGL)=2605.556 | | E(DIHE)=0.000 E(IMPR)=749.429 E(VDW )=35.165 E(CDIH)=124.119 | | E(NOE )=720.434 E(PLAN)=36.243 | ------------------------------------------------------------------------------- NBONDS: found 9220 intra-atom interactions NBONDS: found 9279 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9242 intra-atom interactions NBONDS: found 9225 intra-atom interactions NBONDS: found 9247 intra-atom interactions NBONDS: found 9254 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12107.344 E(kin)=5822.297 temperature=2885.192 | | Etotal =6285.047 grad(E)=130.991 E(BOND)=2108.705 E(ANGL)=2461.340 | | E(DIHE)=0.000 E(IMPR)=845.887 E(VDW )=40.417 E(CDIH)=201.156 | | E(NOE )=592.354 E(PLAN)=35.188 | ------------------------------------------------------------------------------- NBONDS: found 9217 intra-atom interactions NBONDS: found 9260 intra-atom interactions NBONDS: found 9239 intra-atom interactions NBONDS: found 9257 intra-atom interactions NBONDS: found 9302 intra-atom interactions NBONDS: found 9321 intra-atom interactions NBONDS: found 9312 intra-atom interactions NBONDS: found 9381 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12056.505 E(kin)=6035.748 temperature=2990.966 | | Etotal =6020.757 grad(E)=132.125 E(BOND)=1988.179 E(ANGL)=2479.783 | | E(DIHE)=0.000 E(IMPR)=710.007 E(VDW )=49.139 E(CDIH)=103.772 | | E(NOE )=647.026 E(PLAN)=42.851 | ------------------------------------------------------------------------------- NBONDS: found 9371 intra-atom interactions NBONDS: found 9383 intra-atom interactions NBONDS: found 9378 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9447 intra-atom interactions NBONDS: found 9458 intra-atom interactions NBONDS: found 9522 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11751.330 E(kin)=6000.142 temperature=2973.322 | | Etotal =5751.188 grad(E)=132.540 E(BOND)=2000.263 E(ANGL)=2235.273 | | E(DIHE)=0.000 E(IMPR)=637.789 E(VDW )=51.220 E(CDIH)=144.553 | | E(NOE )=655.212 E(PLAN)=26.877 | ------------------------------------------------------------------------------- NBONDS: found 9562 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9579 intra-atom interactions NBONDS: found 9546 intra-atom interactions NBONDS: found 9519 intra-atom interactions NBONDS: found 9538 intra-atom interactions NBONDS: found 9555 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11807.019 E(kin)=5990.218 temperature=2968.405 | | Etotal =5816.801 grad(E)=136.895 E(BOND)=1997.804 E(ANGL)=2372.400 | | E(DIHE)=0.000 E(IMPR)=711.843 E(VDW )=52.095 E(CDIH)=152.475 | | E(NOE )=499.757 E(PLAN)=30.427 | ------------------------------------------------------------------------------- NBONDS: found 9595 intra-atom interactions NBONDS: found 9624 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9539 intra-atom interactions NBONDS: found 9612 intra-atom interactions NBONDS: found 9626 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11868.941 E(kin)=6208.567 temperature=3076.606 | | Etotal =5660.375 grad(E)=128.524 E(BOND)=1813.352 E(ANGL)=2309.634 | | E(DIHE)=0.000 E(IMPR)=712.693 E(VDW )=53.295 E(CDIH)=136.899 | | E(NOE )=580.954 E(PLAN)=53.547 | ------------------------------------------------------------------------------- NBONDS: found 9704 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9729 intra-atom interactions NBONDS: found 9771 intra-atom interactions NBONDS: found 9822 intra-atom interactions NBONDS: found 9785 intra-atom interactions NBONDS: found 9788 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=11918.202 E(kin)=6008.500 temperature=2977.464 | | Etotal =5909.702 grad(E)=132.072 E(BOND)=1862.551 E(ANGL)=2412.310 | | E(DIHE)=0.000 E(IMPR)=736.470 E(VDW )=52.129 E(CDIH)=124.769 | | E(NOE )=695.538 E(PLAN)=25.935 | ------------------------------------------------------------------------------- NBONDS: found 9823 intra-atom interactions NBONDS: found 9884 intra-atom interactions NBONDS: found 9918 intra-atom interactions NBONDS: found 9905 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 10082 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=11995.484 E(kin)=6195.410 temperature=3070.086 | | Etotal =5800.074 grad(E)=127.619 E(BOND)=1763.667 E(ANGL)=2474.041 | | E(DIHE)=0.000 E(IMPR)=690.569 E(VDW )=57.684 E(CDIH)=180.078 | | E(NOE )=604.505 E(PLAN)=29.530 | ------------------------------------------------------------------------------- NBONDS: found 10109 intra-atom interactions NBONDS: found 10076 intra-atom interactions NBONDS: found 10050 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10103 intra-atom interactions NBONDS: found 10094 intra-atom interactions NBONDS: found 10078 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=11937.026 E(kin)=5921.956 temperature=2934.578 | | Etotal =6015.070 grad(E)=135.215 E(BOND)=2022.031 E(ANGL)=2356.710 | | E(DIHE)=0.000 E(IMPR)=744.184 E(VDW )=61.413 E(CDIH)=160.126 | | E(NOE )=640.246 E(PLAN)=30.360 | ------------------------------------------------------------------------------- NBONDS: found 10097 intra-atom interactions NBONDS: found 10063 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10108 intra-atom interactions NBONDS: found 10117 intra-atom interactions NBONDS: found 10120 intra-atom interactions NBONDS: found 10053 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=12045.710 E(kin)=6142.918 temperature=3044.074 | | Etotal =5902.792 grad(E)=133.876 E(BOND)=2004.956 E(ANGL)=2426.639 | | E(DIHE)=0.000 E(IMPR)=677.422 E(VDW )=62.500 E(CDIH)=175.791 | | E(NOE )=493.931 E(PLAN)=61.553 | ------------------------------------------------------------------------------- NBONDS: found 10014 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 9933 intra-atom interactions NBONDS: found 9858 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=11996.872 E(kin)=6359.256 temperature=3151.278 | | Etotal =5637.617 grad(E)=127.452 E(BOND)=1940.030 E(ANGL)=2228.086 | | E(DIHE)=0.000 E(IMPR)=754.772 E(VDW )=63.066 E(CDIH)=161.338 | | E(NOE )=460.331 E(PLAN)=29.993 | ------------------------------------------------------------------------------- NBONDS: found 9842 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9888 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9880 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9892 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=12011.891 E(kin)=6027.035 temperature=2986.649 | | Etotal =5984.857 grad(E)=135.310 E(BOND)=1991.859 E(ANGL)=2320.877 | | E(DIHE)=0.000 E(IMPR)=905.718 E(VDW )=64.924 E(CDIH)=99.008 | | E(NOE )=574.514 E(PLAN)=27.956 | ------------------------------------------------------------------------------- NBONDS: found 9904 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9879 intra-atom interactions NBONDS: found 9848 intra-atom interactions NBONDS: found 9806 intra-atom interactions NBONDS: found 9779 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=11837.794 E(kin)=6014.701 temperature=2980.537 | | Etotal =5823.093 grad(E)=131.273 E(BOND)=1940.897 E(ANGL)=2341.986 | | E(DIHE)=0.000 E(IMPR)=797.035 E(VDW )=64.108 E(CDIH)=116.919 | | E(NOE )=525.736 E(PLAN)=36.412 | ------------------------------------------------------------------------------- NBONDS: found 9822 intra-atom interactions NBONDS: found 9902 intra-atom interactions NBONDS: found 9906 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 9922 intra-atom interactions NBONDS: found 9927 intra-atom interactions NBONDS: found 9964 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=11847.917 E(kin)=6067.240 temperature=3006.572 | | Etotal =5780.677 grad(E)=132.569 E(BOND)=1976.828 E(ANGL)=2332.164 | | E(DIHE)=0.000 E(IMPR)=768.104 E(VDW )=62.312 E(CDIH)=95.758 | | E(NOE )=511.339 E(PLAN)=34.172 | ------------------------------------------------------------------------------- NBONDS: found 10027 intra-atom interactions NBONDS: found 10057 intra-atom interactions NBONDS: found 10028 intra-atom interactions NBONDS: found 10061 intra-atom interactions NBONDS: found 10150 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10262 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=11907.254 E(kin)=5872.415 temperature=2910.028 | | Etotal =6034.839 grad(E)=131.027 E(BOND)=2002.545 E(ANGL)=2544.494 | | E(DIHE)=0.000 E(IMPR)=715.879 E(VDW )=64.181 E(CDIH)=107.006 | | E(NOE )=576.458 E(PLAN)=24.275 | ------------------------------------------------------------------------------- NBONDS: found 10271 intra-atom interactions NBONDS: found 10197 intra-atom interactions NBONDS: found 10246 intra-atom interactions NBONDS: found 10224 intra-atom interactions NBONDS: found 10303 intra-atom interactions NBONDS: found 10243 intra-atom interactions NBONDS: found 10238 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=11888.622 E(kin)=5888.594 temperature=2918.046 | | Etotal =6000.029 grad(E)=132.147 E(BOND)=2043.983 E(ANGL)=2287.893 | | E(DIHE)=0.000 E(IMPR)=764.977 E(VDW )=65.151 E(CDIH)=128.779 | | E(NOE )=674.724 E(PLAN)=34.521 | ------------------------------------------------------------------------------- NBONDS: found 10220 intra-atom interactions NBONDS: found 10273 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10308 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10257 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=11895.254 E(kin)=6271.962 temperature=3108.020 | | Etotal =5623.292 grad(E)=129.762 E(BOND)=1845.000 E(ANGL)=2297.981 | | E(DIHE)=0.000 E(IMPR)=651.139 E(VDW )=69.155 E(CDIH)=101.453 | | E(NOE )=610.149 E(PLAN)=48.415 | ------------------------------------------------------------------------------- NBONDS: found 10320 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10348 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10416 intra-atom interactions NBONDS: found 10420 intra-atom interactions NBONDS: found 10411 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=11934.831 E(kin)=6045.332 temperature=2995.716 | | Etotal =5889.499 grad(E)=132.359 E(BOND)=1867.539 E(ANGL)=2555.385 | | E(DIHE)=0.000 E(IMPR)=628.954 E(VDW )=74.127 E(CDIH)=87.395 | | E(NOE )=634.437 E(PLAN)=41.662 | ------------------------------------------------------------------------------- NBONDS: found 10412 intra-atom interactions NBONDS: found 10420 intra-atom interactions NBONDS: found 10408 intra-atom interactions NBONDS: found 10399 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10410 intra-atom interactions NBONDS: found 10371 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=11969.434 E(kin)=5927.880 temperature=2937.514 | | Etotal =6041.554 grad(E)=135.133 E(BOND)=2008.618 E(ANGL)=2566.790 | | E(DIHE)=0.000 E(IMPR)=667.225 E(VDW )=68.930 E(CDIH)=144.316 | | E(NOE )=562.735 E(PLAN)=22.939 | ------------------------------------------------------------------------------- NBONDS: found 10326 intra-atom interactions NBONDS: found 10263 intra-atom interactions NBONDS: found 10207 intra-atom interactions NBONDS: found 10194 intra-atom interactions NBONDS: found 10183 intra-atom interactions NBONDS: found 10157 intra-atom interactions NBONDS: found 10077 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=11908.732 E(kin)=6007.462 temperature=2976.950 | | Etotal =5901.269 grad(E)=134.254 E(BOND)=2158.928 E(ANGL)=2282.304 | | E(DIHE)=0.000 E(IMPR)=687.475 E(VDW )=58.980 E(CDIH)=137.468 | | E(NOE )=544.923 E(PLAN)=31.193 | ------------------------------------------------------------------------------- NBONDS: found 10034 intra-atom interactions NBONDS: found 9983 intra-atom interactions NBONDS: found 9899 intra-atom interactions NBONDS: found 9839 intra-atom interactions NBONDS: found 9842 intra-atom interactions NBONDS: found 9894 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11856.661 E(kin)=6105.798 temperature=3025.679 | | Etotal =5750.863 grad(E)=131.907 E(BOND)=2000.807 E(ANGL)=2496.471 | | E(DIHE)=0.000 E(IMPR)=563.738 E(VDW )=53.200 E(CDIH)=68.737 | | E(NOE )=544.621 E(PLAN)=23.289 | ------------------------------------------------------------------------------- NBONDS: found 9928 intra-atom interactions NBONDS: found 9918 intra-atom interactions NBONDS: found 9955 intra-atom interactions NBONDS: found 9928 intra-atom interactions NBONDS: found 9930 intra-atom interactions NBONDS: found 9933 intra-atom interactions NBONDS: found 9944 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11874.323 E(kin)=6017.520 temperature=2981.934 | | Etotal =5856.803 grad(E)=131.998 E(BOND)=2042.855 E(ANGL)=2445.656 | | E(DIHE)=0.000 E(IMPR)=657.964 E(VDW )=58.709 E(CDIH)=54.336 | | E(NOE )=573.255 E(PLAN)=24.027 | ------------------------------------------------------------------------------- NBONDS: found 9929 intra-atom interactions NBONDS: found 9960 intra-atom interactions NBONDS: found 10003 intra-atom interactions NBONDS: found 10071 intra-atom interactions NBONDS: found 10062 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 10049 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11886.826 E(kin)=6023.780 temperature=2985.036 | | Etotal =5863.045 grad(E)=133.856 E(BOND)=2099.768 E(ANGL)=2359.528 | | E(DIHE)=0.000 E(IMPR)=701.273 E(VDW )=59.824 E(CDIH)=37.926 | | E(NOE )=563.746 E(PLAN)=40.981 | ------------------------------------------------------------------------------- NBONDS: found 10072 intra-atom interactions NBONDS: found 10047 intra-atom interactions NBONDS: found 10017 intra-atom interactions NBONDS: found 10031 intra-atom interactions NBONDS: found 9974 intra-atom interactions NBONDS: found 9949 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11710.385 E(kin)=6036.766 temperature=2991.471 | | Etotal =5673.619 grad(E)=131.966 E(BOND)=2156.854 E(ANGL)=2281.524 | | E(DIHE)=0.000 E(IMPR)=664.849 E(VDW )=57.681 E(CDIH)=32.890 | | E(NOE )=441.580 E(PLAN)=38.240 | ------------------------------------------------------------------------------- NBONDS: found 9987 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 9977 intra-atom interactions NBONDS: found 10015 intra-atom interactions NBONDS: found 9936 intra-atom interactions NBONDS: found 9919 intra-atom interactions NBONDS: found 9872 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11709.788 E(kin)=6026.481 temperature=2986.374 | | Etotal =5683.308 grad(E)=130.220 E(BOND)=2074.295 E(ANGL)=2297.076 | | E(DIHE)=0.000 E(IMPR)=603.795 E(VDW )=56.215 E(CDIH)=47.305 | | E(NOE )=572.231 E(PLAN)=32.390 | ------------------------------------------------------------------------------- NBONDS: found 9903 intra-atom interactions NBONDS: found 9904 intra-atom interactions NBONDS: found 9845 intra-atom interactions NBONDS: found 9811 intra-atom interactions NBONDS: found 9783 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9796 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11820.967 E(kin)=5950.097 temperature=2948.523 | | Etotal =5870.870 grad(E)=132.857 E(BOND)=2013.476 E(ANGL)=2416.702 | | E(DIHE)=0.000 E(IMPR)=704.675 E(VDW )=52.182 E(CDIH)=78.588 | | E(NOE )=575.766 E(PLAN)=29.481 | ------------------------------------------------------------------------------- NBONDS: found 9797 intra-atom interactions NBONDS: found 9828 intra-atom interactions NBONDS: found 9897 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 9966 intra-atom interactions NBONDS: found 9966 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=11855.766 E(kin)=6177.408 temperature=3061.165 | | Etotal =5678.358 grad(E)=133.086 E(BOND)=1956.351 E(ANGL)=2403.479 | | E(DIHE)=0.000 E(IMPR)=667.035 E(VDW )=53.000 E(CDIH)=79.881 | | E(NOE )=471.604 E(PLAN)=47.007 | ------------------------------------------------------------------------------- NBONDS: found 10018 intra-atom interactions NBONDS: found 10023 intra-atom interactions NBONDS: found 10053 intra-atom interactions NBONDS: found 10081 intra-atom interactions NBONDS: found 10118 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10094 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=11913.096 E(kin)=6097.228 temperature=3021.433 | | Etotal =5815.867 grad(E)=130.120 E(BOND)=1873.070 E(ANGL)=2463.402 | | E(DIHE)=0.000 E(IMPR)=665.168 E(VDW )=58.377 E(CDIH)=92.584 | | E(NOE )=623.542 E(PLAN)=39.725 | ------------------------------------------------------------------------------- NBONDS: found 10120 intra-atom interactions NBONDS: found 10101 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10114 intra-atom interactions NBONDS: found 10088 intra-atom interactions NBONDS: found 10112 intra-atom interactions NBONDS: found 10244 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=11823.623 E(kin)=5810.530 temperature=2879.362 | | Etotal =6013.093 grad(E)=139.838 E(BOND)=1979.017 E(ANGL)=2389.497 | | E(DIHE)=0.000 E(IMPR)=805.708 E(VDW )=62.750 E(CDIH)=34.979 | | E(NOE )=705.891 E(PLAN)=35.252 | ------------------------------------------------------------------------------- NBONDS: found 10300 intra-atom interactions NBONDS: found 10330 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10357 intra-atom interactions NBONDS: found 10326 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10353 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=11817.957 E(kin)=5985.267 temperature=2965.951 | | Etotal =5832.690 grad(E)=132.755 E(BOND)=2177.149 E(ANGL)=2202.292 | | E(DIHE)=0.000 E(IMPR)=729.897 E(VDW )=63.140 E(CDIH)=42.499 | | E(NOE )=587.115 E(PLAN)=30.598 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10361 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19481.964 E(kin)=5985.267 temperature=2965.951 | | Etotal =13496.697 grad(E)=327.012 E(BOND)=5442.872 E(ANGL)=5505.731 | | E(DIHE)=0.000 E(IMPR)=1824.743 E(VDW )=63.140 E(CDIH)=42.499 | | E(NOE )=587.115 E(PLAN)=30.598 | ------------------------------------------------------------------------------- NBONDS: found 10458 intra-atom interactions NBONDS: found 10569 intra-atom interactions NBONDS: found 10561 intra-atom interactions NBONDS: found 10606 intra-atom interactions NBONDS: found 10586 intra-atom interactions NBONDS: found 10617 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13181.914 E(kin)=6607.087 temperature=3274.089 | | Etotal =6574.826 grad(E)=228.384 E(BOND)=2447.189 E(ANGL)=2760.926 | | E(DIHE)=0.000 E(IMPR)=796.089 E(VDW )=67.031 E(CDIH)=34.749 | | E(NOE )=441.412 E(PLAN)=27.432 | ------------------------------------------------------------------------------- NBONDS: found 10634 intra-atom interactions NBONDS: found 10565 intra-atom interactions NBONDS: found 10578 intra-atom interactions NBONDS: found 10559 intra-atom interactions NBONDS: found 10576 intra-atom interactions NBONDS: found 10585 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12409.170 E(kin)=6090.646 temperature=3018.171 | | Etotal =6318.524 grad(E)=222.004 E(BOND)=2409.191 E(ANGL)=2686.589 | | E(DIHE)=0.000 E(IMPR)=693.867 E(VDW )=65.424 E(CDIH)=50.180 | | E(NOE )=392.204 E(PLAN)=21.069 | ------------------------------------------------------------------------------- NBONDS: found 10520 intra-atom interactions NBONDS: found 10509 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10512 intra-atom interactions NBONDS: found 10499 intra-atom interactions NBONDS: found 10502 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12142.339 E(kin)=5906.615 temperature=2926.976 | | Etotal =6235.723 grad(E)=222.450 E(BOND)=2270.132 E(ANGL)=2651.998 | | E(DIHE)=0.000 E(IMPR)=824.276 E(VDW )=60.779 E(CDIH)=55.717 | | E(NOE )=348.498 E(PLAN)=24.323 | ------------------------------------------------------------------------------- NBONDS: found 10540 intra-atom interactions NBONDS: found 10557 intra-atom interactions NBONDS: found 10597 intra-atom interactions NBONDS: found 10506 intra-atom interactions NBONDS: found 10469 intra-atom interactions NBONDS: found 10503 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12205.049 E(kin)=6260.321 temperature=3102.252 | | Etotal =5944.728 grad(E)=217.360 E(BOND)=1986.019 E(ANGL)=2685.364 | | E(DIHE)=0.000 E(IMPR)=754.092 E(VDW )=60.520 E(CDIH)=57.410 | | E(NOE )=366.035 E(PLAN)=35.288 | ------------------------------------------------------------------------------- NBONDS: found 10521 intra-atom interactions NBONDS: found 10517 intra-atom interactions NBONDS: found 10551 intra-atom interactions NBONDS: found 10560 intra-atom interactions NBONDS: found 10523 intra-atom interactions NBONDS: found 10455 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12221.533 E(kin)=6123.361 temperature=3034.382 | | Etotal =6098.172 grad(E)=209.809 E(BOND)=2178.693 E(ANGL)=2616.780 | | E(DIHE)=0.000 E(IMPR)=757.791 E(VDW )=56.750 E(CDIH)=61.050 | | E(NOE )=400.490 E(PLAN)=26.619 | ------------------------------------------------------------------------------- NBONDS: found 10498 intra-atom interactions NBONDS: found 10430 intra-atom interactions NBONDS: found 10452 intra-atom interactions NBONDS: found 10471 intra-atom interactions NBONDS: found 10457 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12251.047 E(kin)=6049.564 temperature=2997.813 | | Etotal =6201.483 grad(E)=216.826 E(BOND)=2160.716 E(ANGL)=2764.883 | | E(DIHE)=0.000 E(IMPR)=780.032 E(VDW )=57.546 E(CDIH)=43.028 | | E(NOE )=363.426 E(PLAN)=31.851 | ------------------------------------------------------------------------------- NBONDS: found 10453 intra-atom interactions NBONDS: found 10480 intra-atom interactions NBONDS: found 10431 intra-atom interactions NBONDS: found 10427 intra-atom interactions NBONDS: found 10473 intra-atom interactions NBONDS: found 10475 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12137.208 E(kin)=6349.107 temperature=3146.249 | | Etotal =5788.101 grad(E)=205.853 E(BOND)=2066.610 E(ANGL)=2536.579 | | E(DIHE)=0.000 E(IMPR)=695.128 E(VDW )=56.563 E(CDIH)=40.651 | | E(NOE )=356.065 E(PLAN)=36.505 | ------------------------------------------------------------------------------- NBONDS: found 10447 intra-atom interactions NBONDS: found 10464 intra-atom interactions NBONDS: found 10490 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> if ($image=1) then NEXTCD: condition evaluated as false X-PLOR> vector do (store7=x) (all) ! Store first image in stores. X-PLOR> vector do (store8=y) (all) X-PLOR> vector do (store9=z) (all) X-PLOR> vector do (store4=vx) (all) X-PLOR> vector do (store5=vy) (all) X-PLOR> vector do (store6=vz) (all) X-PLOR> end if X-PLOR> X-PLOR>end loop imag X-PLOR>for $image in (1 -1) loop imag X-PLOR> X-PLOR> coordinates initialize end X-PLOR> coordinates X-PLOR>REMARK FILENAME="/csb/pbm/0/dcs/ws/xplor/italy2/dg.pdb" X-PLOR>REMARK DATE:16-Aug-96 19:21:24 created by user: X-PLOR>ATOM 1 P GUA 1 14.209 3.014 7.103 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 11.537 5.626 8.265 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.352 5.969 7.971 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 12.050 3.080 7.510 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 13.306 3.714 8.090 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 13.669 5.544 7.262 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 10.265 5.646 6.780 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 12.562 4.106 5.511 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 9.975 4.646 7.445 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.197 3.481 6.814 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.214 4.166 7.006 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 11.361 5.301 4.222 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.263 4.626 4.865 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 11.287 4.248 4.342 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.155 2.913 4.474 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.772 5.346 1.081 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.338 3.764 2.210 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.534 3.401 3.018 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 10.928 3.537 2.131 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.129 3.872 1.913 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 10.965 3.701 0.388 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 11.553 2.981 1.696 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 10.817 2.513 0.383 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 12.547 2.453 1.840 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.963 2.966 -0.635 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 11.878 4.186 3.314 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.350 4.739 0.672 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 12.810 5.051 2.985 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 10.669 5.366 3.371 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 9.370 3.333 5.900 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.008 4.133 3.865 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 10.983 2.412 5.367 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 9.130 2.918 7.688 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 12.063 1.762 5.863 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.101 3.230 5.862 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 11.763 3.818 5.717 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 10.674 4.459 6.080 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 10.124 5.362 6.282 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 11.701 2.186 7.329 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.719 1.156 7.356 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.629 1.902 6.608 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.539 0.812 5.701 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.984 1.779 6.682 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 8.868 1.660 6.716 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 9.001 0.323 6.096 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.434 2.329 4.779 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 9.535 0.632 4.883 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 8.126 1.824 5.017 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.250 1.914 4.671 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 9.697 2.834 3.303 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 9.888 2.320 2.877 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 8.857 1.918 2.445 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 9.290 2.777 0.461 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.659 -0.259 2.897 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 8.902 0.327 0.873 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.529 2.348 1.782 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.495 2.234 0.521 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 10.949 0.340 2.662 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.235 3.546 1.542 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.327 2.457 3.604 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 10.388 2.574 3.430 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.163 3.141 4.709 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.066 3.504 3.651 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 7.678 1.777 5.641 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 7.748 1.347 4.348 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 7.430 1.369 5.148 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 7.833 1.065 6.209 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 7.602 2.950 5.226 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 8.663 1.518 4.227 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.122 0.648 6.221 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 9.369 -0.840 6.378 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 10.004 -1.216 7.259 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 9.204 -0.533 7.417 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.927 -1.876 6.319 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.300 -2.529 5.844 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 8.012 -1.382 6.244 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 7.550 -1.464 6.306 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.461 -1.547 5.789 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.547 -2.706 4.921 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.766 -2.499 4.833 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 6.262 -1.416 5.242 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 7.996 -1.740 3.521 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 8.034 -0.925 3.421 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.915 0.730 3.672 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 6.849 -0.857 4.749 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.460 -0.301 3.395 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 7.248 -1.519 2.481 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.540 0.671 2.200 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.914 2.222 2.000 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.359 2.447 2.139 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 6.451 2.273 1.537 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 6.368 2.100 0.746 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 6.077 1.809 4.203 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 6.237 2.229 3.328 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.196 -1.760 4.379 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.678 -1.470 3.452 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 7.449 -3.152 3.503 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 6.393 -2.014 4.326 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 8.010 -3.647 3.994 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 7.489 -2.425 4.442 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 6.437 -2.748 5.583 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 7.920 -4.911 5.112 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 7.037 -5.711 5.412 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 7.223 -5.921 5.116 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 4.546 -3.287 5.251 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.824 -4.642 4.322 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.319 -3.865 3.167 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 5.785 -4.990 4.021 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 4.922 -4.797 3.865 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 5.259 -4.586 3.877 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 4.543 -2.747 2.812 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 4.904 -3.122 2.636 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.497 -3.825 2.099 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.776 -2.144 3.205 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.514 -1.798 0.636 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.739 -1.938 1.857 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.539 -1.716 0.933 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 4.537 -2.772 -0.447 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 4.973 -1.104 -0.618 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.037 1.677 1.238 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.511 0.997 1.049 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.926 1.240 0.350 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.152 0.489 0.227 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 5.121 -0.565 2.383 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 5.465 -0.697 2.299 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 6.106 -2.563 2.106 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.159 -2.198 3.073 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.783 -4.746 2.539 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 4.042 -3.359 2.437 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.209 -4.225 2.764 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.121 -5.027 2.946 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 5.175 -4.568 2.343 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.810 -3.872 3.142 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.511 -5.263 1.704 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 5.244 -7.504 2.256 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 4.970 -7.417 3.023 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 4.765 -6.993 3.349 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 4.209 -6.270 2.228 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 2.821 -5.871 3.417 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 3.591 -4.917 3.131 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.579 -5.974 1.896 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 1.971 -6.153 1.578 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.559 -5.335 2.623 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.002 -5.133 0.533 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.318 -4.729 0.492 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.423 -4.422 0.480 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.396 -3.547 0.797 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.864 -4.252 -1.087 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 2.029 -3.471 -1.577 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 1.166 -2.056 -1.132 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 1.133 -2.820 -1.611 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.315 -3.067 -1.634 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 1.296 -2.020 -1.902 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.211 -0.192 -0.619 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 1.952 -0.960 -1.075 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.743 -0.656 1.674 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 2.825 2.698 -0.439 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.692 -3.039 -0.889 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 2.821 -2.953 2.749 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.452 -3.329 3.354 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.862 -3.004 1.362 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.134 -5.545 -0.372 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 1.372 -4.484 0.479 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 1.957 -5.656 0.796 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 1.549 -5.073 1.300 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.407 -6.524 0.140 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.633 -4.307 2.660 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.817 -6.005 1.027 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.224 -6.039 2.252 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.705 -8.045 0.811 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.588 -8.772 1.477 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 -0.093 -6.613 1.589 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.603 -6.690 1.040 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.639 -5.957 0.714 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 -0.560 -5.686 2.100 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 0.064 -6.449 -1.308 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.524 -5.035 1.595 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 -0.499 -4.982 -2.290 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.405 -5.058 -0.447 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.066 -4.760 -1.708 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.606 -3.218 0.184 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 -0.365 -3.719 -1.601 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.793 -3.029 -1.321 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.653 -2.436 -3.121 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -0.956 -2.333 -4.562 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.951 -2.397 -2.221 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -0.852 -0.287 -1.473 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 0.090 -0.387 -0.310 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 0.199 -0.186 -0.114 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 -0.321 0.194 1.234 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -0.171 -1.745 -3.304 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.378 -2.446 1.184 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.688 -2.987 1.203 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 -0.183 -4.387 -0.296 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.763 -4.852 -0.473 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -0.944 -5.006 -2.381 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.348 -3.767 0.103 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.445 -5.445 -0.516 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.540 -5.681 -1.204 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -1.063 -5.616 -0.433 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.485 -4.551 -0.743 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -0.551 -5.845 -1.009 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.538 -7.359 -2.915 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -2.026 -8.215 -1.826 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.796 -8.166 -2.138 1.00 0.00 A X-PLOR>ATOM 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H1 GUA 7 -2.117 0.639 -2.800 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -3.229 -0.634 -3.402 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.946 -0.050 -1.284 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -2.673 -2.457 -2.536 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.883 -2.822 0.110 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.907 -2.975 0.374 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.132 -3.436 0.189 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.541 -4.093 -2.963 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -4.115 -3.141 -1.964 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -3.358 -4.592 -3.871 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -3.222 -4.951 -3.410 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -4.026 -5.334 -2.583 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -2.972 -4.334 0.449 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.809 -4.926 -0.486 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -5.727 -5.553 -3.782 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -4.614 -7.310 -1.203 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -5.538 -5.328 -4.313 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 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-5.705 0.614 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.561 -5.287 -1.280 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.105 -5.144 2.877 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.581 -3.983 2.311 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.433 -3.993 1.858 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.156 -3.441 0.985 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -10.093 -3.889 1.069 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.690 -4.400 2.728 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.346 -4.800 2.109 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -9.144 -4.396 3.367 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.317 -4.906 4.142 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.682 -5.457 4.108 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -9.267 -6.229 3.663 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.336 -6.399 2.685 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -7.840 -6.795 2.724 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -7.093 -5.060 2.831 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -6.967 -4.361 1.190 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -10.863 -4.848 3.318 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -11.939 -2.921 1.120 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -11.214 -4.333 1.870 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -11.807 -4.596 0.414 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.886 -5.784 1.819 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.992 -4.648 2.422 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -12.518 -5.133 -0.704 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -12.531 -5.821 2.343 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -11.919 -6.188 5.062 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -12.091 -7.050 1.768 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.761 -4.889 1.809 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.221 -4.030 1.572 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -14.480 -3.131 0.039 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.979 -4.228 1.050 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -13.504 -1.170 4.365 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -14.128 -2.646 4.372 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -14.818 -3.310 2.761 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -13.893 -2.142 3.800 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -13.217 -2.362 3.859 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -14.146 -2.181 4.226 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.027 -3.037 5.266 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -13.233 -2.985 2.904 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -15.052 -4.498 4.349 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -16.342 -5.424 3.784 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -15.473 -5.233 1.898 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.889 -4.652 -0.516 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -15.965 -4.066 -2.070 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -16.216 -3.434 3.245 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -15.866 -5.104 4.980 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.414 -4.902 -0.047 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -13.741 -3.059 6.141 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.149 -2.431 4.000 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.112 -1.955 2.026 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.192 -1.752 5.278 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -12.869 -1.649 5.685 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -14.560 -2.878 1.469 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -14.139 -1.864 1.059 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.283 -2.244 -0.107 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -15.635 -1.674 -0.014 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -16.918 -2.450 0.902 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -16.943 -1.406 1.373 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.750 0.930 0.989 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -15.590 1.017 0.771 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.471 0.271 2.892 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -15.777 0.888 2.063 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -14.504 0.393 3.463 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -15.458 0.795 3.044 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -13.740 -0.147 1.100 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.328 0.098 1.548 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -12.868 0.473 2.482 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -13.807 -0.413 0.589 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.629 -1.289 0.457 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -13.804 0.592 4.896 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -14.148 1.261 5.358 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -14.009 2.520 2.226 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -15.262 -0.236 -0.168 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -14.676 -0.059 -1.188 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -15.980 -0.847 -2.532 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -14.954 0.803 -1.634 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.157 0.211 4.339 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -13.192 -0.045 4.412 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -13.390 -1.308 0.907 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.576 -0.599 2.343 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.239 -1.207 0.726 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.299 1.433 2.657 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -12.639 1.528 3.402 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -13.601 2.943 3.524 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -12.653 1.497 5.573 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -14.130 1.132 1.560 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -12.501 0.619 1.699 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -14.444 1.677 -1.064 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -12.541 3.469 4.181 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.262 4.011 4.593 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -14.502 2.525 -1.420 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.690 3.823 3.318 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.633 5.285 -0.081 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -11.628 5.091 3.006 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -11.476 5.786 3.831 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -10.865 5.090 2.654 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.026 6.028 -0.400 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.615 5.386 2.803 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -12.341 4.692 1.351 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -11.603 4.115 -0.956 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.659 4.335 1.902 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.483 3.060 4.132 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -12.230 3.270 2.020 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.709 5.110 4.274 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.609 4.765 0.507 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.674 4.907 0.203 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.919 4.250 -0.767 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.272 5.160 1.385 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -11.522 3.571 4.930 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -12.147 3.061 -0.624 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -13.058 4.820 1.989 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -10.724 5.937 2.460 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.785 4.910 1.272 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.592 6.144 1.654 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -11.401 5.333 3.415 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -11.284 5.778 2.565 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.465 4.164 0.642 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -9.716 5.553 2.251 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -8.731 6.198 4.531 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -11.154 6.181 -1.237 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -8.660 6.562 5.259 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.673 7.064 2.333 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -8.665 7.359 0.608 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -9.047 6.580 -0.734 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -7.905 7.640 2.568 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -6.579 7.370 2.964 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.925 6.694 2.532 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -6.412 6.959 2.757 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.655 7.109 -0.267 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -6.460 5.330 2.338 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -8.710 6.231 -0.024 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.021 7.310 1.741 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -7.715 6.737 -1.475 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -6.398 7.222 1.854 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -5.274 7.219 1.062 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -7.170 7.149 2.171 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.155 8.446 0.832 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -9.190 7.672 -2.171 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -6.954 8.442 4.326 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -7.891 8.568 3.393 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -7.675 7.676 3.265 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.047 5.333 2.888 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.549 5.965 1.300 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -8.580 5.158 0.908 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.682 7.737 0.843 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.174 5.941 1.721 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -5.847 7.286 0.428 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -7.374 7.860 0.056 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -6.279 6.143 2.244 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -6.968 5.634 -0.411 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.097 6.076 2.448 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.028 8.425 -0.096 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -7.125 8.538 -0.948 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.161 8.734 0.698 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -6.063 6.933 -1.001 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.757 8.483 -1.613 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -4.572 8.492 -1.666 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.181 8.603 -0.081 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -3.676 7.897 -0.271 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -4.202 6.472 -1.108 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -3.687 7.854 0.224 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.688 6.985 -1.275 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -5.304 4.990 0.076 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.117 7.572 -0.507 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -3.967 8.040 -0.107 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -4.830 6.143 -3.277 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.713 4.947 -4.777 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -3.540 5.543 -3.408 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -5.175 5.575 -3.255 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -3.791 8.354 -1.724 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.103 7.319 -4.057 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -4.994 7.634 -3.615 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.301 8.190 -4.752 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -5.530 6.892 -2.810 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -4.461 7.276 0.846 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.252 6.272 1.607 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.628 4.904 1.267 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.704 6.717 -0.189 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.479 7.293 0.140 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -4.927 7.445 -2.663 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -5.805 6.772 -2.174 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.376 6.040 -2.291 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.275 5.843 -0.770 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -3.843 6.662 -2.182 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -2.861 8.426 -3.871 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -2.550 7.901 -4.325 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -2.867 8.368 -2.760 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -3.114 5.786 -2.930 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -1.993 6.833 -4.803 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.263 6.158 -4.165 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -1.785 6.616 -1.913 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -2.583 5.507 -4.494 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -1.712 5.750 -3.956 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.530 4.670 -4.676 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.846 4.138 -3.831 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -1.783 4.267 -2.224 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -2.795 3.933 -3.190 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -2.709 4.879 -2.461 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -1.823 4.329 -1.016 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.314 3.003 -3.654 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.260 2.202 -2.378 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.764 2.041 -1.877 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.691 4.230 0.280 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -1.024 3.059 0.981 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.438 2.792 -1.008 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -2.099 1.102 -0.158 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -2.942 4.008 -0.975 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.269 3.443 -0.836 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -1.225 4.990 -3.640 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.482 3.126 -3.221 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.460 4.237 -3.108 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -0.852 4.135 -4.743 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.086 5.078 -5.069 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -0.863 5.248 -2.432 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -1.518 5.271 -4.259 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -0.524 5.256 -6.629 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.262 5.873 -6.375 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.971 4.861 -7.730 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -0.223 4.556 -5.786 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -0.598 3.217 -6.430 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -1.345 3.245 -5.623 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -1.133 3.812 -5.835 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 -0.406 2.498 -6.156 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.504 4.018 -5.251 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.881 1.531 -4.711 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.962 1.166 -4.967 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -0.972 1.489 -3.660 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.271 1.517 -4.398 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -0.595 3.476 -3.139 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -0.610 3.240 -2.297 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.928 1.482 -3.772 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -1.138 -1.226 -4.328 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.477 0.847 -3.115 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.147 2.540 -2.586 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.424 2.537 -0.361 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 0.002 2.502 -0.419 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.545 1.349 -0.827 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 0.224 3.751 -1.944 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.648 3.219 -0.928 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.781 1.492 -5.039 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.243 1.208 -3.851 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 1.382 2.993 -4.388 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 1.058 1.678 -5.790 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 0.195 3.851 -5.114 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.423 2.705 -4.317 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.348 2.729 -6.440 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.093 2.241 -7.878 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 1.714 2.840 -7.933 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 0.711 1.802 -8.177 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.457 1.776 -6.171 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 2.888 2.268 -6.686 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 0.701 1.429 -6.979 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 1.822 1.420 -6.620 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 2.272 -0.075 -6.681 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 1.744 -0.267 -6.841 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.504 0.755 -4.594 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.841 -0.806 -5.085 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.754 -0.623 -4.183 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.739 -0.385 -3.818 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.810 1.049 -4.069 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 1.170 1.149 -3.719 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 2.085 1.115 -3.246 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 1.605 -1.018 -4.343 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 2.063 0.500 -2.066 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.278 2.298 -1.743 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 1.361 1.998 -0.244 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 0.969 1.582 -0.093 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 2.019 1.070 0.622 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.238 1.798 -1.858 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.364 1.716 -2.530 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.449 -0.366 -5.042 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.437 0.224 -3.089 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 2.446 0.145 -4.756 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 2.708 -2.082 -5.173 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 1.703 0.391 -5.543 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.645 0.625 -3.789 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 2.758 -1.189 -6.000 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.296 -0.815 -8.319 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 2.344 -0.710 -7.610 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 2.821 -0.580 -7.947 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 3.208 -1.466 -6.251 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 3.854 -0.973 -6.195 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 2.950 -1.123 -5.326 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.314 0.759 -6.414 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 5.085 -2.530 -5.585 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 4.632 -2.133 -5.872 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 4.954 -3.792 -4.321 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 5.065 -1.623 -4.561 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.861 -2.077 -3.798 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.121 -0.995 -4.109 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.413 -0.370 -3.580 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.261 -0.242 -4.041 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 5.215 -0.038 -3.892 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 4.255 -3.280 -3.318 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 3.911 -0.860 -1.802 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 3.658 -0.718 -0.259 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.638 2.013 -2.260 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.922 0.992 -1.539 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.603 2.122 -2.647 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.292 1.185 -3.168 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 5.037 -1.883 -4.343 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 5.725 -1.006 -4.010 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.801 -1.400 -5.316 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 5.926 -2.098 -4.705 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.230 -1.294 -6.121 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 4.736 -0.437 -4.799 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.562 0.323 -5.186 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 5.861 -2.074 -7.002 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 6.967 -0.381 -7.405 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.615 -3.025 -6.731 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.183 -3.321 -4.750 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.591 -2.541 -5.674 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 6.735 -1.172 -4.630 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 7.559 -2.511 -4.957 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.967 -2.797 -4.956 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.210 -2.656 -3.657 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.408 -2.900 -3.363 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 7.877 -2.856 -2.575 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 6.908 -3.173 -1.620 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 6.781 0.139 -3.636 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.543 -1.535 -2.688 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 8.672 -0.699 -1.277 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 8.044 -1.053 0.049 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 8.439 -2.411 0.126 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 6.663 -1.053 1.133 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.239 -0.967 1.296 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.456 1.725 -0.548 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 6.538 1.240 0.495 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 8.213 -0.409 -1.629 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 7.164 2.120 -0.243 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.426 0.072 -2.567 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.645 -0.754 -2.479 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.439 -1.769 -3.247 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 6.407 -1.706 -3.324 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.623 -2.438 -3.201 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.601 -0.558 -2.764 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.929 -3.804 -2.986 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.878 -3.429 -3.032 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.352 -1.593 -4.474 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.731 -1.473 -2.905 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 9.081 -1.450 -5.121 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 10.405 -1.445 -5.190 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.610 -3.796 -5.341 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 9.830 -1.541 -5.827 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.726 -1.911 -4.552 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 11.018 -0.700 -3.559 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.081 -2.280 -3.544 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.423 -2.702 -2.753 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 10.805 -2.065 -2.750 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.851 -2.940 -1.839 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.538 -1.368 -1.683 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 10.776 -2.694 -0.332 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.617 -2.296 -0.641 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 9.535 -1.026 -0.644 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 10.272 -1.828 -1.309 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 8.752 -2.532 -1.786 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 10.230 1.432 -1.238 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.780 0.454 -0.318 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.277 1.508 -1.014 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.509 2.346 -1.408 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 7.893 2.190 -0.302 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.213 2.626 -1.110 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 8.304 1.560 0.174 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.196 -1.380 -1.651 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.764 1.112 -2.769 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.545 -1.429 -2.715 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.980 -1.483 -0.571 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.526 -1.043 -0.564 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.575 -2.713 -0.159 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.053 -3.000 -1.244 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 11.217 -1.754 -2.850 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.283 -2.312 -0.788 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.592 -3.495 -3.417 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 13.586 -1.339 -3.403 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 13.647 -0.605 -3.589 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.385 -2.166 -2.976 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 12.803 -3.061 -0.493 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.025 -2.433 0.541 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.944 -3.674 -0.534 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 14.020 -2.128 0.713 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 12.802 -2.422 0.188 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.766 -0.206 -0.006 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 11.967 1.398 -0.428 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.783 0.275 0.550 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 11.847 1.980 -0.645 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.792 1.592 -0.490 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.854 0.762 -0.650 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.080 3.230 -0.675 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 10.824 3.588 0.608 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.888 3.344 -0.323 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 11.094 2.339 -1.800 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 10.909 2.642 -1.517 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.618 3.285 -0.513 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 8.898 3.018 0.248 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.543 1.672 -1.074 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.457 0.217 -1.966 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.744 1.050 0.252 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 13.564 0.033 0.802 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 12.695 -0.400 2.313 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.861 -1.799 1.423 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.905 -2.365 0.315 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.790 -0.994 -1.382 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 13.680 0.526 -2.371 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 14.343 4.051 -1.078 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 =5949.650 grad(E)=216.561 E(BOND)=2171.196 E(ANGL)=2548.534 | | E(DIHE)=0.000 E(IMPR)=714.956 E(VDW )=56.788 E(CDIH)=51.161 | | E(NOE )=377.011 E(PLAN)=30.004 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 5949.65 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 25960 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =29575.202 grad(E)=189.622 E(BOND)=2820.454 E(ANGL)=8707.285 | | E(DIHE)=0.000 E(IMPR)=1943.533 E(VDW )=298.745 E(CDIH)=1676.591 | | E(NOE )=13649.487 E(PLAN)=479.107 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 29575.2 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10517 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14151.905 E(kin)=6200.722 temperature=3072.718 | | Etotal =7951.183 grad(E)=251.000 E(BOND)=2171.196 E(ANGL)=2548.534 | | E(DIHE)=0.000 E(IMPR)=714.956 E(VDW )=63.049 E(CDIH)=2046.433 | | E(NOE )=377.011 E(PLAN)=30.004 | ------------------------------------------------------------------------------- NBONDS: found 10526 intra-atom interactions NBONDS: found 10524 intra-atom interactions NBONDS: found 10637 intra-atom interactions NBONDS: found 10697 intra-atom interactions NBONDS: found 10628 intra-atom interactions NBONDS: found 10553 intra-atom interactions NBONDS: found 10539 intra-atom interactions NBONDS: found 10535 intra-atom interactions NBONDS: found 10515 intra-atom interactions NBONDS: found 10448 intra-atom interactions NBONDS: found 10413 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12051.500 E(kin)=6154.036 temperature=3049.583 | | Etotal =5897.464 grad(E)=211.094 E(BOND)=2077.193 E(ANGL)=2513.158 | | E(DIHE)=0.000 E(IMPR)=725.610 E(VDW )=60.845 E(CDIH)=56.864 | | E(NOE )=421.441 E(PLAN)=42.354 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03376 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10389 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12058.203 E(kin)=6154.036 temperature=3049.583 | | Etotal =5904.168 grad(E)=211.094 E(BOND)=2077.193 E(ANGL)=2513.158 | | E(DIHE)=0.000 E(IMPR)=725.610 E(VDW )=67.548 E(CDIH)=56.864 | | E(NOE )=421.441 E(PLAN)=42.354 | ------------------------------------------------------------------------------- NBONDS: found 10300 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10184 intra-atom interactions NBONDS: found 10161 intra-atom interactions NBONDS: found 10149 intra-atom interactions NBONDS: found 10129 intra-atom interactions NBONDS: found 10230 intra-atom interactions NBONDS: found 10265 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11753.483 E(kin)=5835.007 temperature=2891.491 | | Etotal =5918.476 grad(E)=212.582 E(BOND)=1994.789 E(ANGL)=2698.813 | | E(DIHE)=0.000 E(IMPR)=667.440 E(VDW )=68.372 E(CDIH)=37.171 | | E(NOE )=412.687 E(PLAN)=39.204 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.997066 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10332 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11761.080 E(kin)=5835.007 temperature=2891.491 | | Etotal =5926.073 grad(E)=212.582 E(BOND)=1994.789 E(ANGL)=2698.813 | | E(DIHE)=0.000 E(IMPR)=667.440 E(VDW )=75.969 E(CDIH)=37.171 | | E(NOE )=412.687 E(PLAN)=39.204 | ------------------------------------------------------------------------------- NBONDS: found 10330 intra-atom interactions NBONDS: found 10388 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10366 intra-atom interactions NBONDS: found 10361 intra-atom interactions NBONDS: found 10304 intra-atom interactions NBONDS: found 10344 intra-atom interactions NBONDS: found 10302 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11499.393 E(kin)=5800.099 temperature=2874.193 | | Etotal =5699.294 grad(E)=208.684 E(BOND)=1908.839 E(ANGL)=2521.637 | | E(DIHE)=0.000 E(IMPR)=756.919 E(VDW )=76.356 E(CDIH)=37.519 | | E(NOE )=361.990 E(PLAN)=36.033 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00849 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10286 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11507.877 E(kin)=5800.099 temperature=2874.193 | | Etotal =5707.778 grad(E)=208.684 E(BOND)=1908.839 E(ANGL)=2521.637 | | E(DIHE)=0.000 E(IMPR)=756.919 E(VDW )=84.840 E(CDIH)=37.519 | | E(NOE )=361.990 E(PLAN)=36.033 | ------------------------------------------------------------------------------- NBONDS: found 10329 intra-atom interactions NBONDS: found 10381 intra-atom interactions NBONDS: found 10329 intra-atom interactions NBONDS: found 10307 intra-atom interactions NBONDS: found 10336 intra-atom interactions NBONDS: found 10351 intra-atom interactions NBONDS: found 10374 intra-atom interactions NBONDS: found 10316 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11321.811 E(kin)=5537.129 temperature=2743.880 | | Etotal =5784.682 grad(E)=207.274 E(BOND)=1927.610 E(ANGL)=2551.503 | | E(DIHE)=0.000 E(IMPR)=794.324 E(VDW )=89.487 E(CDIH)=5.005 | | E(NOE )=385.521 E(PLAN)=31.232 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.979957 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10331 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11331.811 E(kin)=5537.129 temperature=2743.880 | | Etotal =5794.682 grad(E)=207.274 E(BOND)=1927.610 E(ANGL)=2551.503 | | E(DIHE)=0.000 E(IMPR)=794.324 E(VDW )=99.487 E(CDIH)=5.005 | | E(NOE )=385.521 E(PLAN)=31.232 | ------------------------------------------------------------------------------- NBONDS: found 10356 intra-atom interactions NBONDS: found 10353 intra-atom interactions NBONDS: found 10290 intra-atom interactions NBONDS: found 10257 intra-atom interactions NBONDS: found 10258 intra-atom interactions NBONDS: found 10382 intra-atom interactions NBONDS: found 10376 intra-atom interactions NBONDS: found 10343 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10999.255 E(kin)=5677.369 temperature=2813.375 | | Etotal =5321.886 grad(E)=200.008 E(BOND)=1933.944 E(ANGL)=2209.103 | | E(DIHE)=0.000 E(IMPR)=679.070 E(VDW )=99.576 E(CDIH)=30.733 | | E(NOE )=341.712 E(PLAN)=27.748 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02305 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10331 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11010.352 E(kin)=5677.369 temperature=2813.375 | | Etotal =5332.983 grad(E)=200.009 E(BOND)=1933.944 E(ANGL)=2209.103 | | E(DIHE)=0.000 E(IMPR)=679.070 E(VDW )=110.673 E(CDIH)=30.733 | | E(NOE )=341.712 E(PLAN)=27.748 | ------------------------------------------------------------------------------- NBONDS: found 10421 intra-atom interactions NBONDS: found 10496 intra-atom interactions NBONDS: found 10444 intra-atom interactions NBONDS: found 10423 intra-atom interactions NBONDS: found 10393 intra-atom interactions NBONDS: found 10440 intra-atom interactions NBONDS: found 10360 intra-atom interactions NBONDS: found 10308 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10850.716 E(kin)=5532.689 temperature=2741.680 | | Etotal =5318.027 grad(E)=206.125 E(BOND)=1980.542 E(ANGL)=2197.858 | | E(DIHE)=0.000 E(IMPR)=693.787 E(VDW )=110.516 E(CDIH)=18.819 | | E(NOE )=298.060 E(PLAN)=18.444 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01544 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10344 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10863.089 E(kin)=5532.689 temperature=2741.680 | | Etotal =5330.400 grad(E)=206.124 E(BOND)=1980.542 E(ANGL)=2197.858 | | E(DIHE)=0.000 E(IMPR)=693.787 E(VDW )=122.890 E(CDIH)=18.819 | | E(NOE )=298.060 E(PLAN)=18.444 | ------------------------------------------------------------------------------- NBONDS: found 10358 intra-atom interactions NBONDS: found 10271 intra-atom interactions NBONDS: found 10173 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10133 intra-atom interactions NBONDS: found 10094 intra-atom interactions NBONDS: found 10152 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10679.138 E(kin)=5441.236 temperature=2696.361 | | Etotal =5237.902 grad(E)=195.715 E(BOND)=1777.192 E(ANGL)=2328.165 | | E(DIHE)=0.000 E(IMPR)=578.291 E(VDW )=118.031 E(CDIH)=41.240 | | E(NOE )=369.429 E(PLAN)=25.554 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01749 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 10177 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10692.363 E(kin)=5441.236 temperature=2696.361 | | Etotal =5251.126 grad(E)=195.716 E(BOND)=1777.192 E(ANGL)=2328.165 | | E(DIHE)=0.000 E(IMPR)=578.291 E(VDW )=131.256 E(CDIH)=41.240 | | E(NOE )=369.429 E(PLAN)=25.554 | ------------------------------------------------------------------------------- NBONDS: found 10096 intra-atom interactions NBONDS: found 10011 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 9886 intra-atom interactions NBONDS: found 9843 intra-atom interactions NBONDS: found 9859 intra-atom interactions NBONDS: found 9795 intra-atom interactions NBONDS: found 9735 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10532.240 E(kin)=5477.844 temperature=2714.502 | | Etotal =5054.395 grad(E)=196.160 E(BOND)=1599.996 E(ANGL)=2346.611 | | E(DIHE)=0.000 E(IMPR)=582.639 E(VDW )=112.926 E(CDIH)=19.693 | | E(NOE )=356.986 E(PLAN)=35.545 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04404 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9745 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10544.846 E(kin)=5477.844 temperature=2714.502 | | Etotal =5067.002 grad(E)=196.159 E(BOND)=1599.996 E(ANGL)=2346.611 | | E(DIHE)=0.000 E(IMPR)=582.639 E(VDW )=125.532 E(CDIH)=19.693 | | E(NOE )=356.986 E(PLAN)=35.545 | ------------------------------------------------------------------------------- NBONDS: found 9724 intra-atom interactions NBONDS: found 9727 intra-atom interactions NBONDS: found 9669 intra-atom interactions NBONDS: found 9746 intra-atom interactions NBONDS: found 9785 intra-atom interactions NBONDS: found 9715 intra-atom interactions NBONDS: found 9703 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10294.358 E(kin)=5052.571 temperature=2503.761 | | Etotal =5241.786 grad(E)=201.149 E(BOND)=1718.615 E(ANGL)=2370.285 | | E(DIHE)=0.000 E(IMPR)=651.891 E(VDW )=117.862 E(CDIH)=8.927 | | E(NOE )=349.475 E(PLAN)=24.733 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981867 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9667 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10307.458 E(kin)=5052.571 temperature=2503.761 | | Etotal =5254.887 grad(E)=201.149 E(BOND)=1718.615 E(ANGL)=2370.285 | | E(DIHE)=0.000 E(IMPR)=651.891 E(VDW )=130.962 E(CDIH)=8.927 | | E(NOE )=349.475 E(PLAN)=24.733 | ------------------------------------------------------------------------------- NBONDS: found 9719 intra-atom interactions NBONDS: found 9777 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9701 intra-atom interactions NBONDS: found 9712 intra-atom interactions NBONDS: found 9721 intra-atom interactions NBONDS: found 9640 intra-atom interactions NBONDS: found 9610 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10175.620 E(kin)=5092.673 temperature=2523.633 | | Etotal =5082.947 grad(E)=197.758 E(BOND)=1683.605 E(ANGL)=2290.488 | | E(DIHE)=0.000 E(IMPR)=576.537 E(VDW )=117.298 E(CDIH)=8.569 | | E(NOE )=379.937 E(PLAN)=26.511 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00945 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9614 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10188.509 E(kin)=5092.673 temperature=2523.633 | | Etotal =5095.836 grad(E)=197.759 E(BOND)=1683.605 E(ANGL)=2290.488 | | E(DIHE)=0.000 E(IMPR)=576.537 E(VDW )=130.187 E(CDIH)=8.569 | | E(NOE )=379.937 E(PLAN)=26.511 | ------------------------------------------------------------------------------- NBONDS: found 9531 intra-atom interactions NBONDS: found 9442 intra-atom interactions NBONDS: found 9422 intra-atom interactions NBONDS: found 9419 intra-atom interactions NBONDS: found 9385 intra-atom interactions NBONDS: found 9275 intra-atom interactions NBONDS: found 9195 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9964.777 E(kin)=5089.701 temperature=2522.161 | | Etotal =4875.076 grad(E)=190.078 E(BOND)=1645.081 E(ANGL)=2081.274 | | E(DIHE)=0.000 E(IMPR)=586.949 E(VDW )=105.757 E(CDIH)=23.781 | | E(NOE )=409.966 E(PLAN)=22.269 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02945 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9126 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9976.326 E(kin)=5089.701 temperature=2522.161 | | Etotal =4886.625 grad(E)=190.079 E(BOND)=1645.081 E(ANGL)=2081.274 | | E(DIHE)=0.000 E(IMPR)=586.949 E(VDW )=117.305 E(CDIH)=23.781 | | E(NOE )=409.966 E(PLAN)=22.269 | ------------------------------------------------------------------------------- NBONDS: found 9074 intra-atom interactions NBONDS: found 9013 intra-atom interactions NBONDS: found 8993 intra-atom interactions NBONDS: found 8995 intra-atom interactions NBONDS: found 8955 intra-atom interactions NBONDS: found 8925 intra-atom interactions NBONDS: found 8907 intra-atom interactions NBONDS: found 8981 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9712.569 E(kin)=5075.179 temperature=2514.964 | | Etotal =4637.390 grad(E)=189.248 E(BOND)=1674.393 E(ANGL)=1932.124 | | E(DIHE)=0.000 E(IMPR)=549.019 E(VDW )=123.976 E(CDIH)=10.474 | | E(NOE )=324.849 E(PLAN)=22.556 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.04790 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8981 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9726.270 E(kin)=5075.179 temperature=2514.964 | | Etotal =4651.091 grad(E)=189.249 E(BOND)=1674.393 E(ANGL)=1932.124 | | E(DIHE)=0.000 E(IMPR)=549.019 E(VDW )=137.676 E(CDIH)=10.474 | | E(NOE )=324.849 E(PLAN)=22.556 | ------------------------------------------------------------------------------- NBONDS: found 8924 intra-atom interactions NBONDS: found 8887 intra-atom interactions NBONDS: found 8861 intra-atom interactions NBONDS: found 8855 intra-atom interactions NBONDS: found 8801 intra-atom interactions NBONDS: found 8833 intra-atom interactions NBONDS: found 8914 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9524.884 E(kin)=4753.734 temperature=2355.675 | | Etotal =4771.149 grad(E)=185.844 E(BOND)=1650.111 E(ANGL)=2044.178 | | E(DIHE)=0.000 E(IMPR)=611.619 E(VDW )=112.532 E(CDIH)=8.464 | | E(NOE )=319.121 E(PLAN)=25.125 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00241 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8874 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9537.063 E(kin)=4753.734 temperature=2355.675 | | Etotal =4783.329 grad(E)=185.845 E(BOND)=1650.111 E(ANGL)=2044.178 | | E(DIHE)=0.000 E(IMPR)=611.619 E(VDW )=124.711 E(CDIH)=8.464 | | E(NOE )=319.121 E(PLAN)=25.125 | ------------------------------------------------------------------------------- NBONDS: found 8829 intra-atom interactions NBONDS: found 8795 intra-atom interactions NBONDS: found 8770 intra-atom interactions NBONDS: found 8709 intra-atom interactions NBONDS: found 8705 intra-atom interactions NBONDS: found 8712 intra-atom interactions NBONDS: found 8698 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9292.517 E(kin)=4654.687 temperature=2306.593 | | Etotal =4637.830 grad(E)=184.408 E(BOND)=1441.992 E(ANGL)=2118.777 | | E(DIHE)=0.000 E(IMPR)=593.583 E(VDW )=101.636 E(CDIH)=18.100 | | E(NOE )=335.897 E(PLAN)=27.845 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00287 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8686 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9303.366 E(kin)=4654.687 temperature=2306.593 | | Etotal =4648.679 grad(E)=184.409 E(BOND)=1441.992 E(ANGL)=2118.777 | | E(DIHE)=0.000 E(IMPR)=593.583 E(VDW )=112.484 E(CDIH)=18.100 | | E(NOE )=335.897 E(PLAN)=27.845 | ------------------------------------------------------------------------------- NBONDS: found 8657 intra-atom interactions NBONDS: found 8661 intra-atom interactions NBONDS: found 8657 intra-atom interactions NBONDS: found 8616 intra-atom interactions NBONDS: found 8594 intra-atom interactions NBONDS: found 8628 intra-atom interactions NBONDS: found 8683 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9119.983 E(kin)=4507.960 temperature=2233.883 | | Etotal =4612.024 grad(E)=184.607 E(BOND)=1514.353 E(ANGL)=2111.097 | | E(DIHE)=0.000 E(IMPR)=524.206 E(VDW )=99.566 E(CDIH)=20.319 | | E(NOE )=320.217 E(PLAN)=22.265 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992837 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8655 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9130.436 E(kin)=4507.960 temperature=2233.883 | | Etotal =4622.476 grad(E)=184.609 E(BOND)=1514.353 E(ANGL)=2111.097 | | E(DIHE)=0.000 E(IMPR)=524.206 E(VDW )=110.019 E(CDIH)=20.319 | | E(NOE )=320.217 E(PLAN)=22.265 | ------------------------------------------------------------------------------- NBONDS: found 8676 intra-atom interactions NBONDS: found 8629 intra-atom interactions NBONDS: found 8551 intra-atom interactions NBONDS: found 8554 intra-atom interactions NBONDS: found 8540 intra-atom interactions NBONDS: found 8547 intra-atom interactions NBONDS: found 8495 intra-atom interactions NBONDS: found 8481 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8898.668 E(kin)=4487.986 temperature=2223.986 | | Etotal =4410.682 grad(E)=177.217 E(BOND)=1328.025 E(ANGL)=2003.103 | | E(DIHE)=0.000 E(IMPR)=610.242 E(VDW )=77.071 E(CDIH)=23.400 | | E(NOE )=330.331 E(PLAN)=38.511 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01090 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8481 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8906.315 E(kin)=4487.986 temperature=2223.986 | | Etotal =4418.329 grad(E)=177.216 E(BOND)=1328.025 E(ANGL)=2003.103 | | E(DIHE)=0.000 E(IMPR)=610.242 E(VDW )=84.718 E(CDIH)=23.400 | | E(NOE )=330.331 E(PLAN)=38.511 | ------------------------------------------------------------------------------- NBONDS: found 8455 intra-atom interactions NBONDS: found 8438 intra-atom interactions NBONDS: found 8444 intra-atom interactions NBONDS: found 8463 intra-atom interactions NBONDS: found 8514 intra-atom interactions NBONDS: found 8469 intra-atom interactions NBONDS: found 8450 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8704.904 E(kin)=4393.899 temperature=2177.361 | | Etotal =4311.005 grad(E)=181.039 E(BOND)=1377.406 E(ANGL)=1845.763 | | E(DIHE)=0.000 E(IMPR)=631.429 E(VDW )=85.508 E(CDIH)=30.999 | | E(NOE )=313.516 E(PLAN)=26.384 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01273 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8433 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8713.466 E(kin)=4393.899 temperature=2177.361 | | Etotal =4319.568 grad(E)=181.039 E(BOND)=1377.406 E(ANGL)=1845.763 | | E(DIHE)=0.000 E(IMPR)=631.429 E(VDW )=94.071 E(CDIH)=30.999 | | E(NOE )=313.516 E(PLAN)=26.384 | ------------------------------------------------------------------------------- NBONDS: found 8446 intra-atom interactions NBONDS: found 8396 intra-atom interactions NBONDS: found 8339 intra-atom interactions NBONDS: found 8360 intra-atom interactions NBONDS: found 8386 intra-atom interactions NBONDS: found 8375 intra-atom interactions NBONDS: found 8345 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8523.388 E(kin)=4350.052 temperature=2155.633 | | Etotal =4173.336 grad(E)=172.957 E(BOND)=1400.424 E(ANGL)=1834.906 | | E(DIHE)=0.000 E(IMPR)=498.105 E(VDW )=89.178 E(CDIH)=39.117 | | E(NOE )=285.756 E(PLAN)=25.851 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02649 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8347 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8532.227 E(kin)=4350.052 temperature=2155.633 | | Etotal =4182.175 grad(E)=172.959 E(BOND)=1400.424 E(ANGL)=1834.906 | | E(DIHE)=0.000 E(IMPR)=498.105 E(VDW )=98.017 E(CDIH)=39.117 | | E(NOE )=285.756 E(PLAN)=25.851 | ------------------------------------------------------------------------------- NBONDS: found 8275 intra-atom interactions NBONDS: found 8293 intra-atom interactions NBONDS: found 8305 intra-atom interactions NBONDS: found 8248 intra-atom interactions NBONDS: found 8213 intra-atom interactions NBONDS: found 8185 intra-atom interactions NBONDS: found 8153 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8289.553 E(kin)=4073.483 temperature=2018.582 | | Etotal =4216.070 grad(E)=176.128 E(BOND)=1468.028 E(ANGL)=1840.325 | | E(DIHE)=0.000 E(IMPR)=490.328 E(VDW )=89.854 E(CDIH)=6.494 | | E(NOE )=308.377 E(PLAN)=12.665 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984674 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8154 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8298.400 E(kin)=4073.483 temperature=2018.582 | | Etotal =4224.917 grad(E)=176.130 E(BOND)=1468.028 E(ANGL)=1840.325 | | E(DIHE)=0.000 E(IMPR)=490.328 E(VDW )=98.701 E(CDIH)=6.494 | | E(NOE )=308.377 E(PLAN)=12.665 | ------------------------------------------------------------------------------- NBONDS: found 8151 intra-atom interactions NBONDS: found 8146 intra-atom interactions NBONDS: found 8108 intra-atom interactions NBONDS: found 8041 intra-atom interactions NBONDS: found 8048 intra-atom interactions NBONDS: found 7982 intra-atom interactions NBONDS: found 7987 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8093.138 E(kin)=4134.919 temperature=2049.026 | | Etotal =3958.219 grad(E)=168.412 E(BOND)=1207.127 E(ANGL)=1806.021 | | E(DIHE)=0.000 E(IMPR)=503.228 E(VDW )=83.128 E(CDIH)=20.875 | | E(NOE )=308.514 E(PLAN)=29.326 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02451 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7987 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8101.271 E(kin)=4134.919 temperature=2049.026 | | Etotal =3966.352 grad(E)=168.415 E(BOND)=1207.127 E(ANGL)=1806.021 | | E(DIHE)=0.000 E(IMPR)=503.228 E(VDW )=91.260 E(CDIH)=20.875 | | E(NOE )=308.514 E(PLAN)=29.326 | ------------------------------------------------------------------------------- NBONDS: found 8025 intra-atom interactions NBONDS: found 8035 intra-atom interactions NBONDS: found 8007 intra-atom interactions NBONDS: found 7961 intra-atom interactions NBONDS: found 8019 intra-atom interactions NBONDS: found 8018 intra-atom interactions NBONDS: found 7969 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7928.824 E(kin)=4201.195 temperature=2081.868 | | Etotal =3727.629 grad(E)=167.785 E(BOND)=1270.997 E(ANGL)=1591.042 | | E(DIHE)=0.000 E(IMPR)=460.940 E(VDW )=103.137 E(CDIH)=2.349 | | E(NOE )=269.596 E(PLAN)=29.569 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06762 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7967 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7939.109 E(kin)=4201.195 temperature=2081.868 | | Etotal =3737.914 grad(E)=167.786 E(BOND)=1270.997 E(ANGL)=1591.042 | | E(DIHE)=0.000 E(IMPR)=460.940 E(VDW )=113.422 E(CDIH)=2.349 | | E(NOE )=269.596 E(PLAN)=29.569 | ------------------------------------------------------------------------------- NBONDS: found 7975 intra-atom interactions NBONDS: found 7980 intra-atom interactions NBONDS: found 7926 intra-atom interactions NBONDS: found 7893 intra-atom interactions NBONDS: found 7889 intra-atom interactions NBONDS: found 7879 intra-atom interactions NBONDS: found 7846 intra-atom interactions NBONDS: found 7888 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7698.358 E(kin)=3856.212 temperature=1910.915 | | Etotal =3842.146 grad(E)=165.670 E(BOND)=1297.510 E(ANGL)=1693.101 | | E(DIHE)=0.000 E(IMPR)=441.271 E(VDW )=88.364 E(CDIH)=14.165 | | E(NOE )=281.036 E(PLAN)=26.698 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00574 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7877 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7706.827 E(kin)=3856.212 temperature=1910.915 | | Etotal =3850.615 grad(E)=165.669 E(BOND)=1297.510 E(ANGL)=1693.101 | | E(DIHE)=0.000 E(IMPR)=441.271 E(VDW )=96.833 E(CDIH)=14.165 | | E(NOE )=281.036 E(PLAN)=26.698 | ------------------------------------------------------------------------------- NBONDS: found 7840 intra-atom interactions NBONDS: found 7821 intra-atom interactions NBONDS: found 7795 intra-atom interactions NBONDS: found 7800 intra-atom interactions NBONDS: found 7798 intra-atom interactions NBONDS: found 7798 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7486.210 E(kin)=3802.489 temperature=1884.293 | | Etotal =3683.721 grad(E)=159.878 E(BOND)=1201.708 E(ANGL)=1627.590 | | E(DIHE)=0.000 E(IMPR)=406.330 E(VDW )=92.613 E(CDIH)=9.388 | | E(NOE )=321.073 E(PLAN)=25.019 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01854 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7782 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7495.191 E(kin)=3802.489 temperature=1884.293 | | Etotal =3692.702 grad(E)=159.879 E(BOND)=1201.708 E(ANGL)=1627.590 | | E(DIHE)=0.000 E(IMPR)=406.330 E(VDW )=101.595 E(CDIH)=9.388 | | E(NOE )=321.073 E(PLAN)=25.019 | ------------------------------------------------------------------------------- NBONDS: found 7840 intra-atom interactions NBONDS: found 7789 intra-atom interactions NBONDS: found 7818 intra-atom interactions NBONDS: found 7844 intra-atom interactions NBONDS: found 7851 intra-atom interactions NBONDS: found 7845 intra-atom interactions NBONDS: found 7875 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7342.798 E(kin)=3693.413 temperature=1830.241 | | Etotal =3649.385 grad(E)=158.375 E(BOND)=1171.546 E(ANGL)=1557.217 | | E(DIHE)=0.000 E(IMPR)=459.721 E(VDW )=69.982 E(CDIH)=23.579 | | E(NOE )=348.788 E(PLAN)=18.552 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01680 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7856 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7349.122 E(kin)=3693.413 temperature=1830.241 | | Etotal =3655.709 grad(E)=158.377 E(BOND)=1171.546 E(ANGL)=1557.217 | | E(DIHE)=0.000 E(IMPR)=459.721 E(VDW )=76.306 E(CDIH)=23.579 | | E(NOE )=348.788 E(PLAN)=18.552 | ------------------------------------------------------------------------------- NBONDS: found 7863 intra-atom interactions NBONDS: found 7808 intra-atom interactions NBONDS: found 7820 intra-atom interactions NBONDS: found 7805 intra-atom interactions NBONDS: found 7889 intra-atom interactions NBONDS: found 7829 intra-atom interactions NBONDS: found 7858 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7148.176 E(kin)=3622.652 temperature=1795.176 | | Etotal =3525.524 grad(E)=154.142 E(BOND)=1164.881 E(ANGL)=1524.207 | | E(DIHE)=0.000 E(IMPR)=453.227 E(VDW )=77.195 E(CDIH)=13.606 | | E(NOE )=274.972 E(PLAN)=17.435 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02581 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7835 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7155.135 E(kin)=3622.652 temperature=1795.176 | | Etotal =3532.483 grad(E)=154.145 E(BOND)=1164.881 E(ANGL)=1524.207 | | E(DIHE)=0.000 E(IMPR)=453.227 E(VDW )=84.154 E(CDIH)=13.606 | | E(NOE )=274.972 E(PLAN)=17.435 | ------------------------------------------------------------------------------- NBONDS: found 7870 intra-atom interactions NBONDS: found 7810 intra-atom interactions NBONDS: found 7818 intra-atom interactions NBONDS: found 7835 intra-atom interactions NBONDS: found 7802 intra-atom interactions NBONDS: found 7769 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6957.130 E(kin)=3353.396 temperature=1661.748 | | Etotal =3603.734 grad(E)=160.930 E(BOND)=1149.787 E(ANGL)=1615.231 | | E(DIHE)=0.000 E(IMPR)=455.015 E(VDW )=87.494 E(CDIH)=25.718 | | E(NOE )=252.133 E(PLAN)=18.356 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977499 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7756 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6965.115 E(kin)=3353.396 temperature=1661.748 | | Etotal =3611.719 grad(E)=160.933 E(BOND)=1149.787 E(ANGL)=1615.231 | | E(DIHE)=0.000 E(IMPR)=455.015 E(VDW )=95.479 E(CDIH)=25.718 | | E(NOE )=252.133 E(PLAN)=18.356 | ------------------------------------------------------------------------------- NBONDS: found 7827 intra-atom interactions NBONDS: found 7809 intra-atom interactions NBONDS: found 7737 intra-atom interactions NBONDS: found 7763 intra-atom interactions NBONDS: found 7756 intra-atom interactions NBONDS: found 7702 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6718.870 E(kin)=3339.184 temperature=1654.706 | | Etotal =3379.686 grad(E)=153.337 E(BOND)=1051.492 E(ANGL)=1546.918 | | E(DIHE)=0.000 E(IMPR)=412.051 E(VDW )=95.442 E(CDIH)=7.914 | | E(NOE )=247.405 E(PLAN)=18.466 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00285 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7704 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6727.551 E(kin)=3339.184 temperature=1654.706 | | Etotal =3388.367 grad(E)=153.342 E(BOND)=1051.492 E(ANGL)=1546.918 | | E(DIHE)=0.000 E(IMPR)=412.051 E(VDW )=104.123 E(CDIH)=7.914 | | E(NOE )=247.405 E(PLAN)=18.466 | ------------------------------------------------------------------------------- NBONDS: found 7738 intra-atom interactions NBONDS: found 7790 intra-atom interactions NBONDS: found 7818 intra-atom interactions NBONDS: found 7873 intra-atom interactions NBONDS: found 7869 intra-atom interactions NBONDS: found 7847 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6541.786 E(kin)=3125.931 temperature=1549.030 | | Etotal =3415.855 grad(E)=151.619 E(BOND)=1191.399 E(ANGL)=1459.395 | | E(DIHE)=0.000 E(IMPR)=372.118 E(VDW )=127.664 E(CDIH)=4.904 | | E(NOE )=237.672 E(PLAN)=22.705 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968144 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7886 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6553.695 E(kin)=3125.931 temperature=1549.030 | | Etotal =3427.764 grad(E)=151.625 E(BOND)=1191.399 E(ANGL)=1459.395 | | E(DIHE)=0.000 E(IMPR)=372.118 E(VDW )=139.573 E(CDIH)=4.904 | | E(NOE )=237.672 E(PLAN)=22.705 | ------------------------------------------------------------------------------- NBONDS: found 7936 intra-atom interactions NBONDS: found 7891 intra-atom interactions NBONDS: found 7880 intra-atom interactions NBONDS: found 7858 intra-atom interactions NBONDS: found 7817 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6394.940 E(kin)=3125.926 temperature=1549.028 | | Etotal =3269.014 grad(E)=147.161 E(BOND)=990.401 E(ANGL)=1425.694 | | E(DIHE)=0.000 E(IMPR)=424.085 E(VDW )=109.228 E(CDIH)=5.995 | | E(NOE )=282.638 E(PLAN)=30.974 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.999373 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7812 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6404.863 E(kin)=3125.926 temperature=1549.028 | | Etotal =3278.937 grad(E)=147.162 E(BOND)=990.401 E(ANGL)=1425.694 | | E(DIHE)=0.000 E(IMPR)=424.085 E(VDW )=119.151 E(CDIH)=5.995 | | E(NOE )=282.638 E(PLAN)=30.974 | ------------------------------------------------------------------------------- NBONDS: found 7818 intra-atom interactions NBONDS: found 7829 intra-atom interactions NBONDS: found 7840 intra-atom interactions NBONDS: found 7850 intra-atom interactions NBONDS: found 7782 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6196.979 E(kin)=3121.330 temperature=1546.750 | | Etotal =3075.649 grad(E)=151.219 E(BOND)=1057.100 E(ANGL)=1345.336 | | E(DIHE)=0.000 E(IMPR)=323.255 E(VDW )=122.714 E(CDIH)=1.646 | | E(NOE )=201.565 E(PLAN)=24.034 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03117 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7736 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6208.349 E(kin)=3121.330 temperature=1546.750 | | Etotal =3087.019 grad(E)=151.217 E(BOND)=1057.100 E(ANGL)=1345.336 | | E(DIHE)=0.000 E(IMPR)=323.255 E(VDW )=134.084 E(CDIH)=1.646 | | E(NOE )=201.565 E(PLAN)=24.034 | ------------------------------------------------------------------------------- NBONDS: found 7790 intra-atom interactions NBONDS: found 7755 intra-atom interactions NBONDS: found 7823 intra-atom interactions NBONDS: found 7762 intra-atom interactions NBONDS: found 7738 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5982.580 E(kin)=3001.378 temperature=1487.309 | | Etotal =2981.203 grad(E)=143.929 E(BOND)=958.429 E(ANGL)=1362.033 | | E(DIHE)=0.000 E(IMPR)=320.670 E(VDW )=109.726 E(CDIH)=1.724 | | E(NOE )=210.940 E(PLAN)=17.682 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02573 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7716 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5992.156 E(kin)=3001.378 temperature=1487.309 | | Etotal =2990.779 grad(E)=143.939 E(BOND)=958.429 E(ANGL)=1362.033 | | E(DIHE)=0.000 E(IMPR)=320.670 E(VDW )=119.302 E(CDIH)=1.724 | | E(NOE )=210.940 E(PLAN)=17.682 | ------------------------------------------------------------------------------- NBONDS: found 7747 intra-atom interactions NBONDS: found 7730 intra-atom interactions NBONDS: found 7703 intra-atom interactions NBONDS: found 7657 intra-atom interactions NBONDS: found 7679 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5720.222 E(kin)=2698.085 temperature=1337.014 | | Etotal =3022.138 grad(E)=144.970 E(BOND)=966.939 E(ANGL)=1358.763 | | E(DIHE)=0.000 E(IMPR)=363.812 E(VDW )=92.162 E(CDIH)=8.035 | | E(NOE )=206.809 E(PLAN)=25.617 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.955010 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7643 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5727.712 E(kin)=2698.085 temperature=1337.014 | | Etotal =3029.628 grad(E)=144.976 E(BOND)=966.939 E(ANGL)=1358.763 | | E(DIHE)=0.000 E(IMPR)=363.812 E(VDW )=99.652 E(CDIH)=8.035 | | E(NOE )=206.809 E(PLAN)=25.617 | ------------------------------------------------------------------------------- NBONDS: found 7657 intra-atom interactions NBONDS: found 7621 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7608 intra-atom interactions NBONDS: found 7599 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5543.137 E(kin)=2823.526 temperature=1399.176 | | Etotal =2719.610 grad(E)=138.891 E(BOND)=869.083 E(ANGL)=1243.832 | | E(DIHE)=0.000 E(IMPR)=301.495 E(VDW )=104.290 E(CDIH)=8.563 | | E(NOE )=158.078 E(PLAN)=34.269 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03643 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7554 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5551.644 E(kin)=2823.526 temperature=1399.176 | | Etotal =2728.118 grad(E)=138.897 E(BOND)=869.083 E(ANGL)=1243.832 | | E(DIHE)=0.000 E(IMPR)=301.495 E(VDW )=112.798 E(CDIH)=8.563 | | E(NOE )=158.078 E(PLAN)=34.269 | ------------------------------------------------------------------------------- NBONDS: found 7547 intra-atom interactions NBONDS: found 7543 intra-atom interactions NBONDS: found 7485 intra-atom interactions NBONDS: found 7491 intra-atom interactions NBONDS: found 7487 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5388.310 E(kin)=2691.320 temperature=1333.662 | | Etotal =2696.990 grad(E)=139.747 E(BOND)=808.265 E(ANGL)=1242.073 | | E(DIHE)=0.000 E(IMPR)=315.440 E(VDW )=120.365 E(CDIH)=6.048 | | E(NOE )=168.303 E(PLAN)=36.496 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02589 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7465 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5398.644 E(kin)=2691.320 temperature=1333.662 | | Etotal =2707.323 grad(E)=139.749 E(BOND)=808.265 E(ANGL)=1242.073 | | E(DIHE)=0.000 E(IMPR)=315.440 E(VDW )=130.699 E(CDIH)=6.048 | | E(NOE )=168.303 E(PLAN)=36.496 | ------------------------------------------------------------------------------- NBONDS: found 7415 intra-atom interactions NBONDS: found 7395 intra-atom interactions NBONDS: found 7437 intra-atom interactions NBONDS: found 7436 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5147.009 E(kin)=2441.833 temperature=1210.031 | | Etotal =2705.177 grad(E)=138.481 E(BOND)=840.038 E(ANGL)=1228.317 | | E(DIHE)=0.000 E(IMPR)=336.749 E(VDW )=99.582 E(CDIH)=4.980 | | E(NOE )=170.473 E(PLAN)=25.037 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.968024 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7449 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5154.884 E(kin)=2441.833 temperature=1210.031 | | Etotal =2713.051 grad(E)=138.483 E(BOND)=840.038 E(ANGL)=1228.317 | | E(DIHE)=0.000 E(IMPR)=336.749 E(VDW )=107.457 E(CDIH)=4.980 | | E(NOE )=170.473 E(PLAN)=25.037 | ------------------------------------------------------------------------------- NBONDS: found 7442 intra-atom interactions NBONDS: found 7418 intra-atom interactions NBONDS: found 7469 intra-atom interactions NBONDS: found 7453 intra-atom interactions NBONDS: found 7532 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4922.091 E(kin)=2453.218 temperature=1215.673 | | Etotal =2468.874 grad(E)=130.403 E(BOND)=767.366 E(ANGL)=1120.939 | | E(DIHE)=0.000 E(IMPR)=281.027 E(VDW )=105.920 E(CDIH)=3.246 | | E(NOE )=167.480 E(PLAN)=22.895 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01306 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7553 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4930.626 E(kin)=2453.218 temperature=1215.673 | | Etotal =2477.408 grad(E)=130.408 E(BOND)=767.366 E(ANGL)=1120.939 | | E(DIHE)=0.000 E(IMPR)=281.027 E(VDW )=114.455 E(CDIH)=3.246 | | E(NOE )=167.480 E(PLAN)=22.895 | ------------------------------------------------------------------------------- NBONDS: found 7520 intra-atom interactions NBONDS: found 7537 intra-atom interactions NBONDS: found 7493 intra-atom interactions NBONDS: found 7491 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4742.452 E(kin)=2371.376 temperature=1175.116 | | Etotal =2371.076 grad(E)=132.467 E(BOND)=778.080 E(ANGL)=1042.025 | | E(DIHE)=0.000 E(IMPR)=288.060 E(VDW )=115.635 E(CDIH)=9.430 | | E(NOE )=119.071 E(PLAN)=18.774 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02184 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7475 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4751.687 E(kin)=2371.376 temperature=1175.116 | | Etotal =2380.311 grad(E)=132.472 E(BOND)=778.080 E(ANGL)=1042.025 | | E(DIHE)=0.000 E(IMPR)=288.060 E(VDW )=124.870 E(CDIH)=9.430 | | E(NOE )=119.071 E(PLAN)=18.774 | ------------------------------------------------------------------------------- NBONDS: found 7422 intra-atom interactions NBONDS: found 7387 intra-atom interactions NBONDS: found 7368 intra-atom interactions NBONDS: found 7348 intra-atom interactions NBONDS: found 7325 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4564.852 E(kin)=2271.795 temperature=1125.770 | | Etotal =2293.057 grad(E)=127.707 E(BOND)=772.065 E(ANGL)=950.060 | | E(DIHE)=0.000 E(IMPR)=267.445 E(VDW )=105.845 E(CDIH)=8.962 | | E(NOE )=170.773 E(PLAN)=17.907 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02343 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7307 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4572.894 E(kin)=2271.795 temperature=1125.770 | | Etotal =2301.099 grad(E)=127.716 E(BOND)=772.065 E(ANGL)=950.060 | | E(DIHE)=0.000 E(IMPR)=267.445 E(VDW )=113.886 E(CDIH)=8.962 | | E(NOE )=170.773 E(PLAN)=17.907 | ------------------------------------------------------------------------------- NBONDS: found 7316 intra-atom interactions NBONDS: found 7317 intra-atom interactions NBONDS: found 7300 intra-atom interactions NBONDS: found 7272 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4417.272 E(kin)=2142.134 temperature=1061.517 | | Etotal =2275.138 grad(E)=126.579 E(BOND)=777.689 E(ANGL)=938.144 | | E(DIHE)=0.000 E(IMPR)=278.724 E(VDW )=104.297 E(CDIH)=3.865 | | E(NOE )=159.360 E(PLAN)=13.059 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01097 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7307 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4425.315 E(kin)=2142.134 temperature=1061.517 | | Etotal =2283.182 grad(E)=126.581 E(BOND)=777.689 E(ANGL)=938.144 | | E(DIHE)=0.000 E(IMPR)=278.724 E(VDW )=112.340 E(CDIH)=3.865 | | E(NOE )=159.360 E(PLAN)=13.059 | ------------------------------------------------------------------------------- NBONDS: found 7300 intra-atom interactions NBONDS: found 7247 intra-atom interactions NBONDS: found 7214 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4189.332 E(kin)=2001.641 temperature=991.897 | | Etotal =2187.691 grad(E)=124.694 E(BOND)=698.745 E(ANGL)=956.213 | | E(DIHE)=0.000 E(IMPR)=272.793 E(VDW )=97.791 E(CDIH)=0.808 | | E(NOE )=136.441 E(PLAN)=24.900 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991897 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7167 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4196.867 E(kin)=2001.641 temperature=991.897 | | Etotal =2195.226 grad(E)=124.701 E(BOND)=698.745 E(ANGL)=956.213 | | E(DIHE)=0.000 E(IMPR)=272.793 E(VDW )=105.325 E(CDIH)=0.808 | | E(NOE )=136.441 E(PLAN)=24.900 | ------------------------------------------------------------------------------- NBONDS: found 7149 intra-atom interactions NBONDS: found 7125 intra-atom interactions NBONDS: found 7204 intra-atom interactions NBONDS: found 7234 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4007.020 E(kin)=1875.414 temperature=929.347 | | Etotal =2131.606 grad(E)=121.322 E(BOND)=701.462 E(ANGL)=887.087 | | E(DIHE)=0.000 E(IMPR)=237.337 E(VDW )=101.345 E(CDIH)=16.064 | | E(NOE )=167.250 E(PLAN)=21.062 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.978259 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7234 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4014.710 E(kin)=1875.414 temperature=929.347 | | Etotal =2139.296 grad(E)=121.323 E(BOND)=701.462 E(ANGL)=887.087 | | E(DIHE)=0.000 E(IMPR)=237.337 E(VDW )=109.034 E(CDIH)=16.064 | | E(NOE )=167.250 E(PLAN)=21.062 | ------------------------------------------------------------------------------- NBONDS: found 7252 intra-atom interactions NBONDS: found 7286 intra-atom interactions NBONDS: found 7299 intra-atom interactions NBONDS: found 7322 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3849.386 E(kin)=1774.928 temperature=879.552 | | Etotal =2074.458 grad(E)=121.264 E(BOND)=623.433 E(ANGL)=895.680 | | E(DIHE)=0.000 E(IMPR)=267.359 E(VDW )=140.792 E(CDIH)=10.222 | | E(NOE )=116.824 E(PLAN)=20.148 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.977280 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7322 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3860.483 E(kin)=1774.928 temperature=879.552 | | Etotal =2085.554 grad(E)=121.270 E(BOND)=623.433 E(ANGL)=895.680 | | E(DIHE)=0.000 E(IMPR)=267.359 E(VDW )=151.889 E(CDIH)=10.222 | | E(NOE )=116.824 E(PLAN)=20.148 | ------------------------------------------------------------------------------- NBONDS: found 7268 intra-atom interactions NBONDS: found 7302 intra-atom interactions NBONDS: found 7300 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3618.673 E(kin)=1746.749 temperature=865.587 | | Etotal =1871.924 grad(E)=111.360 E(BOND)=616.388 E(ANGL)=786.155 | | E(DIHE)=0.000 E(IMPR)=191.843 E(VDW )=124.966 E(CDIH)=8.124 | | E(NOE )=125.714 E(PLAN)=18.734 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01834 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7336 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3628.029 E(kin)=1746.749 temperature=865.587 | | Etotal =1881.280 grad(E)=111.354 E(BOND)=616.388 E(ANGL)=786.155 | | E(DIHE)=0.000 E(IMPR)=191.843 E(VDW )=134.322 E(CDIH)=8.124 | | E(NOE )=125.714 E(PLAN)=18.734 | ------------------------------------------------------------------------------- NBONDS: found 7370 intra-atom interactions NBONDS: found 7327 intra-atom interactions NBONDS: found 7271 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3410.995 E(kin)=1600.516 temperature=793.123 | | Etotal =1810.479 grad(E)=109.939 E(BOND)=558.566 E(ANGL)=775.359 | | E(DIHE)=0.000 E(IMPR)=206.768 E(VDW )=123.979 E(CDIH)=2.267 | | E(NOE )=129.184 E(PLAN)=14.357 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.991404 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7280 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3420.405 E(kin)=1600.516 temperature=793.123 | | Etotal =1819.889 grad(E)=109.937 E(BOND)=558.566 E(ANGL)=775.359 | | E(DIHE)=0.000 E(IMPR)=206.768 E(VDW )=133.389 E(CDIH)=2.267 | | E(NOE )=129.184 E(PLAN)=14.357 | ------------------------------------------------------------------------------- NBONDS: found 7285 intra-atom interactions NBONDS: found 7305 intra-atom interactions NBONDS: found 7384 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3227.044 E(kin)=1484.604 temperature=735.683 | | Etotal =1742.440 grad(E)=108.456 E(BOND)=545.908 E(ANGL)=756.855 | | E(DIHE)=0.000 E(IMPR)=187.759 E(VDW )=132.445 E(CDIH)=3.684 | | E(NOE )=99.861 E(PLAN)=15.929 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980911 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7400 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3236.564 E(kin)=1484.604 temperature=735.683 | | Etotal =1751.960 grad(E)=108.461 E(BOND)=545.908 E(ANGL)=756.855 | | E(DIHE)=0.000 E(IMPR)=187.759 E(VDW )=141.964 E(CDIH)=3.684 | | E(NOE )=99.861 E(PLAN)=15.929 | ------------------------------------------------------------------------------- NBONDS: found 7386 intra-atom interactions NBONDS: found 7356 intra-atom interactions NBONDS: found 7347 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3030.938 E(kin)=1468.531 temperature=727.719 | | Etotal =1562.407 grad(E)=102.284 E(BOND)=464.074 E(ANGL)=673.279 | | E(DIHE)=0.000 E(IMPR)=186.262 E(VDW )=124.642 E(CDIH)=3.153 | | E(NOE )=90.350 E(PLAN)=20.646 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03960 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7344 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3039.760 E(kin)=1468.531 temperature=727.719 | | Etotal =1571.229 grad(E)=102.288 E(BOND)=464.074 E(ANGL)=673.279 | | E(DIHE)=0.000 E(IMPR)=186.262 E(VDW )=133.464 E(CDIH)=3.153 | | E(NOE )=90.350 E(PLAN)=20.646 | ------------------------------------------------------------------------------- NBONDS: found 7370 intra-atom interactions NBONDS: found 7420 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2837.366 E(kin)=1348.208 temperature=668.093 | | Etotal =1489.158 grad(E)=99.736 E(BOND)=443.695 E(ANGL)=615.241 | | E(DIHE)=0.000 E(IMPR)=182.374 E(VDW )=135.185 E(CDIH)=2.580 | | E(NOE )=95.554 E(PLAN)=14.529 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02784 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7446 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2846.780 E(kin)=1348.208 temperature=668.093 | | Etotal =1498.573 grad(E)=99.736 E(BOND)=443.695 E(ANGL)=615.241 | | E(DIHE)=0.000 E(IMPR)=182.374 E(VDW )=144.600 E(CDIH)=2.580 | | E(NOE )=95.554 E(PLAN)=14.529 | ------------------------------------------------------------------------------- NBONDS: found 7464 intra-atom interactions NBONDS: found 7450 intra-atom interactions NBONDS: found 7456 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2680.056 E(kin)=1227.640 temperature=608.347 | | Etotal =1452.416 grad(E)=94.915 E(BOND)=404.324 E(ANGL)=591.364 | | E(DIHE)=0.000 E(IMPR)=181.467 E(VDW )=140.152 E(CDIH)=7.409 | | E(NOE )=112.604 E(PLAN)=15.095 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01391 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7435 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2690.096 E(kin)=1227.640 temperature=608.347 | | Etotal =1462.455 grad(E)=94.924 E(BOND)=404.324 E(ANGL)=591.364 | | E(DIHE)=0.000 E(IMPR)=181.467 E(VDW )=150.192 E(CDIH)=7.409 | | E(NOE )=112.604 E(PLAN)=15.095 | ------------------------------------------------------------------------------- NBONDS: found 7426 intra-atom interactions NBONDS: found 7405 intra-atom interactions NBONDS: found 7389 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2469.470 E(kin)=1129.708 temperature=559.818 | | Etotal =1339.762 grad(E)=90.874 E(BOND)=387.634 E(ANGL)=538.060 | | E(DIHE)=0.000 E(IMPR)=155.155 E(VDW )=138.330 E(CDIH)=7.115 | | E(NOE )=101.052 E(PLAN)=12.416 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01785 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7406 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2479.685 E(kin)=1129.708 temperature=559.818 | | Etotal =1349.977 grad(E)=90.877 E(BOND)=387.634 E(ANGL)=538.060 | | E(DIHE)=0.000 E(IMPR)=155.155 E(VDW )=148.545 E(CDIH)=7.115 | | E(NOE )=101.052 E(PLAN)=12.416 | ------------------------------------------------------------------------------- NBONDS: found 7407 intra-atom interactions NBONDS: found 7404 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2290.874 E(kin)=1034.655 temperature=512.715 | | Etotal =1256.220 grad(E)=88.057 E(BOND)=362.664 E(ANGL)=489.903 | | E(DIHE)=0.000 E(IMPR)=145.871 E(VDW )=137.442 E(CDIH)=0.759 | | E(NOE )=104.903 E(PLAN)=14.677 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02543 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7401 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2300.475 E(kin)=1034.655 temperature=512.715 | | Etotal =1265.820 grad(E)=88.061 E(BOND)=362.664 E(ANGL)=489.903 | | E(DIHE)=0.000 E(IMPR)=145.871 E(VDW )=147.042 E(CDIH)=0.759 | | E(NOE )=104.903 E(PLAN)=14.677 | ------------------------------------------------------------------------------- NBONDS: found 7405 intra-atom interactions NBONDS: found 7346 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2093.620 E(kin)=877.049 temperature=434.615 | | Etotal =1216.571 grad(E)=85.011 E(BOND)=335.490 E(ANGL)=494.854 | | E(DIHE)=0.000 E(IMPR)=134.557 E(VDW )=137.951 E(CDIH)=2.207 | | E(NOE )=95.894 E(PLAN)=15.619 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.965811 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7331 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2103.351 E(kin)=877.049 temperature=434.615 | | Etotal =1226.302 grad(E)=84.994 E(BOND)=335.490 E(ANGL)=494.854 | | E(DIHE)=0.000 E(IMPR)=134.557 E(VDW )=147.682 E(CDIH)=2.207 | | E(NOE )=95.894 E(PLAN)=15.619 | ------------------------------------------------------------------------------- NBONDS: found 7326 intra-atom interactions NBONDS: found 7362 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1894.441 E(kin)=791.635 temperature=392.289 | | Etotal =1102.806 grad(E)=78.402 E(BOND)=284.484 E(ANGL)=451.983 | | E(DIHE)=0.000 E(IMPR)=105.802 E(VDW )=158.768 E(CDIH)=3.158 | | E(NOE )=81.313 E(PLAN)=17.297 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.980721 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7343 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1905.590 E(kin)=791.635 temperature=392.289 | | Etotal =1113.955 grad(E)=78.413 E(BOND)=284.484 E(ANGL)=451.983 | | E(DIHE)=0.000 E(IMPR)=105.802 E(VDW )=169.917 E(CDIH)=3.158 | | E(NOE )=81.313 E(PLAN)=17.297 | ------------------------------------------------------------------------------- NBONDS: found 7360 intra-atom interactions NBONDS: found 7345 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1716.678 E(kin)=731.421 temperature=362.450 | | Etotal =985.257 grad(E)=72.319 E(BOND)=250.740 E(ANGL)=382.128 | | E(DIHE)=0.000 E(IMPR)=97.973 E(VDW )=158.499 E(CDIH)=1.716 | | E(NOE )=79.416 E(PLAN)=14.785 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03557 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($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] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7342 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1728.643 E(kin)=731.421 temperature=362.450 | | Etotal =997.222 grad(E)=72.325 E(BOND)=250.740 E(ANGL)=382.128 | | E(DIHE)=0.000 E(IMPR)=97.973 E(VDW )=170.464 E(CDIH)=1.716 | | E(NOE )=79.416 E(PLAN)=14.785 | ------------------------------------------------------------------------------- NBONDS: found 7367 intra-atom interactions NBONDS: found 7355 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1526.093 E(kin)=601.823 temperature=298.228 | | Etotal =924.271 grad(E)=69.544 E(BOND)=224.000 E(ANGL)=356.421 | | E(DIHE)=0.000 E(IMPR)=87.301 E(VDW )=158.970 E(CDIH)=0.465 | | E(NOE )=81.392 E(PLAN)=15.723 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00002 -0.00001 0.00002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994095 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =372.126 grad(E)=9.453 E(BOND)=14.086 E(ANGL)=101.677 | | E(DIHE)=0.000 E(IMPR)=21.489 E(VDW )=158.277 E(CDIH)=0.660 | | E(NOE )=60.627 E(PLAN)=15.310 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =335.816 grad(E)=3.954 E(BOND)=9.097 E(ANGL)=86.722 | | E(DIHE)=0.000 E(IMPR)=15.041 E(VDW )=151.447 E(CDIH)=0.928 | | E(NOE )=58.308 E(PLAN)=14.273 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =323.396 grad(E)=3.300 E(BOND)=7.500 E(ANGL)=82.811 | | E(DIHE)=0.000 E(IMPR)=13.035 E(VDW )=148.877 E(CDIH)=0.951 | | E(NOE )=57.389 E(PLAN)=12.833 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =316.461 grad(E)=3.987 E(BOND)=7.178 E(ANGL)=80.206 | | E(DIHE)=0.000 E(IMPR)=11.922 E(VDW )=147.708 E(CDIH)=0.691 | | E(NOE )=56.918 E(PLAN)=11.838 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =312.518 grad(E)=1.860 E(BOND)=7.009 E(ANGL)=79.669 | | E(DIHE)=0.000 E(IMPR)=11.532 E(VDW )=146.530 E(CDIH)=0.570 | | E(NOE )=56.026 E(PLAN)=11.181 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =309.920 grad(E)=1.040 E(BOND)=6.896 E(ANGL)=79.408 | | E(DIHE)=0.000 E(IMPR)=11.441 E(VDW )=145.461 E(CDIH)=0.441 | | E(NOE )=55.393 E(PLAN)=10.879 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =307.992 grad(E)=1.368 E(BOND)=6.892 E(ANGL)=79.050 | | E(DIHE)=0.000 E(IMPR)=11.095 E(VDW )=144.128 E(CDIH)=0.418 | | E(NOE )=55.635 E(PLAN)=10.774 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =306.197 grad(E)=1.022 E(BOND)=6.776 E(ANGL)=78.581 | | E(DIHE)=0.000 E(IMPR)=10.832 E(VDW )=143.307 E(CDIH)=0.393 | | E(NOE )=55.659 E(PLAN)=10.650 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =304.738 grad(E)=1.238 E(BOND)=6.651 E(ANGL)=78.719 | | E(DIHE)=0.000 E(IMPR)=10.645 E(VDW )=142.948 E(CDIH)=0.308 | | E(NOE )=54.891 E(PLAN)=10.576 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =303.463 grad(E)=1.144 E(BOND)=6.542 E(ANGL)=78.646 | | E(DIHE)=0.000 E(IMPR)=10.602 E(VDW )=142.259 E(CDIH)=0.343 | | E(NOE )=54.578 E(PLAN)=10.494 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =302.359 grad(E)=1.038 E(BOND)=6.438 E(ANGL)=78.469 | | E(DIHE)=0.000 E(IMPR)=10.391 E(VDW )=141.622 E(CDIH)=0.379 | | E(NOE )=54.557 E(PLAN)=10.504 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =301.339 grad(E)=0.732 E(BOND)=6.341 E(ANGL)=78.462 | | E(DIHE)=0.000 E(IMPR)=10.378 E(VDW )=140.758 E(CDIH)=0.389 | | E(NOE )=54.577 E(PLAN)=10.433 | ------------------------------------------------------------------------------- NBONDS: found 7344 intra-atom interactions --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =300.444 grad(E)=0.999 E(BOND)=6.173 E(ANGL)=78.228 | | E(DIHE)=0.000 E(IMPR)=10.361 E(VDW )=140.682 E(CDIH)=0.371 | | E(NOE )=54.285 E(PLAN)=10.343 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =299.543 grad(E)=1.258 E(BOND)=6.075 E(ANGL)=77.911 | | E(DIHE)=0.000 E(IMPR)=10.484 E(VDW )=140.949 E(CDIH)=0.367 | | E(NOE )=53.598 E(PLAN)=10.160 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =298.834 grad(E)=0.764 E(BOND)=5.948 E(ANGL)=77.940 | | E(DIHE)=0.000 E(IMPR)=10.581 E(VDW )=140.487 E(CDIH)=0.390 | | E(NOE )=53.507 E(PLAN)=9.981 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =298.166 grad(E)=0.735 E(BOND)=5.880 E(ANGL)=78.070 | | E(DIHE)=0.000 E(IMPR)=10.704 E(VDW )=139.686 E(CDIH)=0.413 | | E(NOE )=53.572 E(PLAN)=9.841 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =297.581 grad(E)=0.756 E(BOND)=5.852 E(ANGL)=78.280 | | E(DIHE)=0.000 E(IMPR)=10.676 E(VDW )=138.799 E(CDIH)=0.412 | | E(NOE )=53.735 E(PLAN)=9.827 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =297.038 grad(E)=0.628 E(BOND)=5.877 E(ANGL)=78.406 | | E(DIHE)=0.000 E(IMPR)=10.572 E(VDW )=138.726 E(CDIH)=0.424 | | E(NOE )=53.200 E(PLAN)=9.834 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =296.706 grad(E)=0.594 E(BOND)=5.887 E(ANGL)=78.464 | | E(DIHE)=0.000 E(IMPR)=10.537 E(VDW )=139.014 E(CDIH)=0.442 | | E(NOE )=52.535 E(PLAN)=9.827 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =296.373 grad(E)=0.497 E(BOND)=5.847 E(ANGL)=78.482 | | E(DIHE)=0.000 E(IMPR)=10.431 E(VDW )=139.408 E(CDIH)=0.411 | | E(NOE )=52.000 E(PLAN)=9.793 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =296.064 grad(E)=0.556 E(BOND)=5.825 E(ANGL)=78.421 | | E(DIHE)=0.000 E(IMPR)=10.369 E(VDW )=139.737 E(CDIH)=0.350 | | E(NOE )=51.622 E(PLAN)=9.740 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =295.762 grad(E)=0.417 E(BOND)=5.854 E(ANGL)=78.509 | | E(DIHE)=0.000 E(IMPR)=10.313 E(VDW )=139.894 E(CDIH)=0.329 | | E(NOE )=51.153 E(PLAN)=9.710 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =295.494 grad(E)=0.494 E(BOND)=5.918 E(ANGL)=78.474 | | E(DIHE)=0.000 E(IMPR)=10.287 E(VDW )=139.863 E(CDIH)=0.338 | | E(NOE )=50.909 E(PLAN)=9.705 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =295.234 grad(E)=0.782 E(BOND)=5.944 E(ANGL)=78.456 | | E(DIHE)=0.000 E(IMPR)=10.303 E(VDW )=139.613 E(CDIH)=0.389 | | E(NOE )=50.892 E(PLAN)=9.638 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>! Analyze and write out the final structure. X-PLOR> X-PLOR>print threshold=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.002 X-PLOR>evaluate ($rms_bond=$result) EVALUATE: symbol $RMS_BOND set to 0.192492E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.633 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.633099 (real) X-PLOR>evaluate ($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 $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.295 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.294884 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.749 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.251 E(NOE)= 6.294 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.316 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.316 E(NOE)= 9.968 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 2 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 2 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.234181E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 2.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.089 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.886501E-01 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 5.9437, angle 78.4555, dihedral 0, improper 10.303, NOE 50.892, c-dihedral 0.388776, planar 9.63777, VdW 139.613, total 295.234 RMSD: bond 1.924919E-03, angle 0.633099, dihedral 0, improper 0.294884, NOE 2.341805E-02, c-dihedral 8.86501E-02 Violations: bond 0, angle 0, dihedral 0, improper 0, NOE 2, c-dihedral 0 Handedness -1, enantiomer discrimination 29575.2:5949.65 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= 468.5142 s X-PLOR: entry time at 19:23:01 16-Aug-96 X-PLOR: exit time at 19:30:56 16-Aug-96