X-PLOR: V3.840 user: on: Alpha/OSF at: 17-Aug-96 17:25:42 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=13877.6888122559 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:17-Aug-96 17:21:55 created by user: COOR>ATOM 1 P GUA 1 12.016 3.953 9.274 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.624 4.703 7.069 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 = 2.5381 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5880 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2968 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2276 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.2600 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.3914 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4611 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1045 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8012 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1389 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2452 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2093 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.0103 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6896 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.5882 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4422 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.6836 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0876 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7658 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1637 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7420 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 14609 intra-atom interactions NBONDS: found 14681 intra-atom interactions NBONDS: found 14855 intra-atom interactions NBONDS: found 14946 intra-atom interactions NBONDS: found 15134 intra-atom interactions NBONDS: found 15338 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =113047.675 grad(E)=324.526 E(BOND)=14189.529 E(VDW )=8643.700 | | E(CDIH)=4306.355 E(NOE )=85130.664 E(PLAN)=777.428 | ------------------------------------------------------------------------------- NBONDS: found 15399 intra-atom interactions NBONDS: found 15484 intra-atom interactions NBONDS: found 15545 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =66227.968 grad(E)=235.628 E(BOND)=6306.413 E(VDW )=5953.136 | | E(CDIH)=3172.199 E(NOE )=50241.527 E(PLAN)=554.692 | ------------------------------------------------------------------------------- NBONDS: found 15555 intra-atom interactions NBONDS: found 15573 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =47241.019 grad(E)=143.251 E(BOND)=2708.449 E(VDW )=4450.551 | | E(CDIH)=2716.424 E(NOE )=36971.025 E(PLAN)=394.570 | ------------------------------------------------------------------------------- NBONDS: found 15527 intra-atom interactions NBONDS: found 15549 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =37439.334 grad(E)=86.958 E(BOND)=1753.615 E(VDW )=3559.435 | | E(CDIH)=2553.783 E(NOE )=29174.069 E(PLAN)=398.431 | ------------------------------------------------------------------------------- NBONDS: found 15536 intra-atom interactions NBONDS: found 15563 intra-atom interactions NBONDS: found 15577 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =30803.047 grad(E)=79.441 E(BOND)=1158.552 E(VDW )=3039.668 | | E(CDIH)=2539.961 E(NOE )=23720.896 E(PLAN)=343.970 | ------------------------------------------------------------------------------- NBONDS: found 15536 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =26230.551 grad(E)=75.990 E(BOND)=967.869 E(VDW )=2646.186 | | E(CDIH)=2265.010 E(NOE )=20046.726 E(PLAN)=304.760 | ------------------------------------------------------------------------------- NBONDS: found 15495 intra-atom interactions NBONDS: found 15154 intra-atom interactions NBONDS: found 15423 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =23435.043 grad(E)=48.402 E(BOND)=734.146 E(VDW )=2145.862 | | E(CDIH)=2219.542 E(NOE )=18052.426 E(PLAN)=283.067 | ------------------------------------------------------------------------------- NBONDS: found 15179 intra-atom interactions NBONDS: found 15342 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =21583.240 grad(E)=57.785 E(BOND)=783.754 E(VDW )=1804.949 | | E(CDIH)=2117.214 E(NOE )=16610.632 E(PLAN)=266.692 | ------------------------------------------------------------------------------- NBONDS: found 15324 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =19890.076 grad(E)=54.203 E(BOND)=504.442 E(VDW )=1637.723 | | E(CDIH)=2063.865 E(NOE )=15423.329 E(PLAN)=260.716 | ------------------------------------------------------------------------------- NBONDS: found 15178 intra-atom interactions NBONDS: found 15315 intra-atom interactions NBONDS: found 15112 intra-atom interactions NBONDS: found 15303 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =18878.103 grad(E)=40.747 E(BOND)=498.231 E(VDW )=1535.856 | | E(CDIH)=2009.301 E(NOE )=14583.432 E(PLAN)=251.283 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =18790.387 grad(E)=32.422 E(BOND)=458.229 E(VDW )=1548.421 | | E(CDIH)=1904.652 E(NOE )=14626.716 E(PLAN)=252.369 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =18789.304 grad(E)=32.509 E(BOND)=458.566 E(VDW )=1548.140 | | E(CDIH)=1904.459 E(NOE )=14625.791 E(PLAN)=252.347 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =18789.288 grad(E)=32.510 E(BOND)=458.572 E(VDW )=1548.136 | | E(CDIH)=1904.456 E(NOE )=14625.777 E(PLAN)=252.347 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =18789.288 grad(E)=32.510 E(BOND)=458.572 E(VDW )=1548.136 | | E(CDIH)=1904.456 E(NOE )=14625.776 E(PLAN)=252.347 | ------------------------------------------------------------------------------- %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 15234 intra-atom interactions NBONDS: found 15117 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =118507.871 grad(E)=403.879 E(BOND)=15544.472 E(ANGL)=75827.626 | | E(VDW )=3010.322 E(CDIH)=3744.612 E(NOE )=19952.266 E(PLAN)=428.573 | ------------------------------------------------------------------------------- NBONDS: found 15009 intra-atom interactions NBONDS: found 14979 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =79838.149 grad(E)=201.363 E(BOND)=5539.602 E(ANGL)=39709.899 | | E(VDW )=3812.385 E(CDIH)=4334.458 E(NOE )=25987.319 E(PLAN)=454.485 | ------------------------------------------------------------------------------- NBONDS: found 14971 intra-atom interactions NBONDS: found 14919 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =66795.517 grad(E)=143.070 E(BOND)=3661.509 E(ANGL)=27717.075 | | E(VDW )=3846.328 E(CDIH)=4737.779 E(NOE )=26323.809 E(PLAN)=509.017 | ------------------------------------------------------------------------------- NBONDS: found 14901 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =59909.065 grad(E)=106.763 E(BOND)=3035.008 E(ANGL)=22481.042 | | E(VDW )=3550.519 E(CDIH)=4785.997 E(NOE )=25508.348 E(PLAN)=548.150 | ------------------------------------------------------------------------------- NBONDS: found 14905 intra-atom interactions NBONDS: found 14856 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =55395.803 grad(E)=94.321 E(BOND)=2698.707 E(ANGL)=20216.305 | | E(VDW )=2983.327 E(CDIH)=4488.327 E(NOE )=24419.661 E(PLAN)=589.477 | ------------------------------------------------------------------------------- NBONDS: found 14789 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =51972.789 grad(E)=76.122 E(BOND)=2227.421 E(ANGL)=18194.097 | | E(VDW )=2723.728 E(CDIH)=4433.436 E(NOE )=23787.129 E(PLAN)=606.978 | ------------------------------------------------------------------------------- NBONDS: found 14746 intra-atom interactions NBONDS: found 14698 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =48995.136 grad(E)=84.469 E(BOND)=1898.460 E(ANGL)=15876.560 | | E(VDW )=2630.344 E(CDIH)=4485.372 E(NOE )=23499.144 E(PLAN)=605.257 | ------------------------------------------------------------------------------- NBONDS: found 14627 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =46291.519 grad(E)=65.871 E(BOND)=1654.025 E(ANGL)=14408.645 | | E(VDW )=2431.699 E(CDIH)=4517.821 E(NOE )=22691.759 E(PLAN)=587.570 | ------------------------------------------------------------------------------- NBONDS: found 14565 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =44311.701 grad(E)=51.631 E(BOND)=1479.273 E(ANGL)=13369.680 | | E(VDW )=2184.311 E(CDIH)=4518.665 E(NOE )=22183.359 E(PLAN)=576.412 | ------------------------------------------------------------------------------- NBONDS: found 14474 intra-atom interactions NBONDS: found 14417 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =42631.567 grad(E)=53.483 E(BOND)=1394.007 E(ANGL)=12161.261 | | E(VDW )=2017.779 E(CDIH)=4534.390 E(NOE )=21971.808 E(PLAN)=552.323 | ------------------------------------------------------------------------------- NBONDS: found 14311 intra-atom interactions NBONDS: found 14259 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =40401.589 grad(E)=68.093 E(BOND)=1469.715 E(ANGL)=10917.164 | | E(VDW )=1867.856 E(CDIH)=4437.380 E(NOE )=21196.091 E(PLAN)=513.384 | ------------------------------------------------------------------------------- NBONDS: found 14213 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =38004.460 grad(E)=55.161 E(BOND)=1342.169 E(ANGL)=9026.135 | | E(VDW )=1690.189 E(CDIH)=4482.398 E(NOE )=20973.818 E(PLAN)=489.750 | ------------------------------------------------------------------------------- NBONDS: found 14166 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =36913.258 grad(E)=38.813 E(BOND)=1261.659 E(ANGL)=8576.457 | | E(VDW )=1528.256 E(CDIH)=4384.621 E(NOE )=20687.153 E(PLAN)=475.112 | ------------------------------------------------------------------------------- NBONDS: found 14088 intra-atom interactions NBONDS: found 14062 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =36152.540 grad(E)=39.713 E(BOND)=1240.789 E(ANGL)=8420.858 | | E(VDW )=1378.058 E(CDIH)=4306.573 E(NOE )=20333.966 E(PLAN)=472.295 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =35699.540 grad(E)=29.592 E(BOND)=1152.179 E(ANGL)=8405.496 | | E(VDW )=1283.104 E(CDIH)=4243.165 E(NOE )=20147.884 E(PLAN)=467.711 | ------------------------------------------------------------------------------- NBONDS: found 14031 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =35255.172 grad(E)=26.797 E(BOND)=1123.546 E(ANGL)=8368.201 | | E(VDW )=1234.826 E(CDIH)=4137.091 E(NOE )=19937.905 E(PLAN)=453.603 | ------------------------------------------------------------------------------- NBONDS: found 13897 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =34763.086 grad(E)=24.775 E(BOND)=1097.935 E(ANGL)=8378.641 | | E(VDW )=1177.659 E(CDIH)=4087.062 E(NOE )=19583.369 E(PLAN)=438.420 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =34384.057 grad(E)=23.016 E(BOND)=1058.768 E(ANGL)=8417.533 | | E(VDW )=1125.753 E(CDIH)=4077.497 E(NOE )=19281.258 E(PLAN)=423.249 | ------------------------------------------------------------------------------- NBONDS: found 13745 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =34108.258 grad(E)=20.937 E(BOND)=1094.413 E(ANGL)=8398.570 | | E(VDW )=1064.113 E(CDIH)=4046.301 E(NOE )=19098.669 E(PLAN)=406.191 | ------------------------------------------------------------------------------- NBONDS: found 13555 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =33795.303 grad(E)=18.825 E(BOND)=1083.785 E(ANGL)=8336.995 | | E(VDW )=1032.291 E(CDIH)=3995.529 E(NOE )=18948.502 E(PLAN)=398.201 | ------------------------------------------------------------------------------- --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =33462.599 grad(E)=21.607 E(BOND)=1110.623 E(ANGL)=8227.089 | | E(VDW )=1001.205 E(CDIH)=3978.495 E(NOE )=18756.131 E(PLAN)=389.055 | ------------------------------------------------------------------------------- NBONDS: found 13363 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =33092.151 grad(E)=22.725 E(BOND)=1135.548 E(ANGL)=8096.985 | | E(VDW )=1001.366 E(CDIH)=3936.884 E(NOE )=18540.745 E(PLAN)=380.623 | ------------------------------------------------------------------------------- NBONDS: found 13233 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =32661.870 grad(E)=24.376 E(BOND)=1124.514 E(ANGL)=8083.604 | | E(VDW )=1046.762 E(CDIH)=3807.896 E(NOE )=18227.200 E(PLAN)=371.894 | ------------------------------------------------------------------------------- NBONDS: found 13132 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =32201.484 grad(E)=26.872 E(BOND)=1085.611 E(ANGL)=7960.091 | | E(VDW )=1091.085 E(CDIH)=3721.801 E(NOE )=17989.390 E(PLAN)=353.506 | ------------------------------------------------------------------------------- NBONDS: found 13033 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =31722.067 grad(E)=29.127 E(BOND)=1081.064 E(ANGL)=7945.053 | | E(VDW )=1045.710 E(CDIH)=3658.444 E(NOE )=17651.154 E(PLAN)=340.642 | ------------------------------------------------------------------------------- NBONDS: found 12911 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =31213.640 grad(E)=28.684 E(BOND)=1106.133 E(ANGL)=7936.845 | | E(VDW )=973.716 E(CDIH)=3605.624 E(NOE )=17261.301 E(PLAN)=330.020 | ------------------------------------------------------------------------------- NBONDS: found 12837 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =30925.603 grad(E)=20.553 E(BOND)=1077.967 E(ANGL)=7939.134 | | E(VDW )=950.989 E(CDIH)=3568.128 E(NOE )=17064.871 E(PLAN)=324.514 | ------------------------------------------------------------------------------- --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =30680.006 grad(E)=21.048 E(BOND)=1083.943 E(ANGL)=7919.634 | | E(VDW )=913.260 E(CDIH)=3524.056 E(NOE )=16924.052 E(PLAN)=315.060 | ------------------------------------------------------------------------------- NBONDS: found 12715 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =30405.377 grad(E)=19.981 E(BOND)=1048.600 E(ANGL)=7783.956 | | E(VDW )=882.362 E(CDIH)=3488.295 E(NOE )=16885.879 E(PLAN)=316.286 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =30187.992 grad(E)=17.087 E(BOND)=1043.775 E(ANGL)=7712.671 | | E(VDW )=843.520 E(CDIH)=3457.874 E(NOE )=16809.860 E(PLAN)=320.294 | ------------------------------------------------------------------------------- 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= 0.143393351E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.19464 0.31818 -0.10753 ang. mom. [amu A/ps] : -97587.68844 123439.53963-173963.97908 kin. ener. [Kcal/mol] : 12.19114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/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 12678 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38290.094 E(kin)=6283.652 temperature=3113.814 | | Etotal =32006.442 grad(E)=78.525 E(BOND)=104.377 E(ANGL)=771.267 | | E(DIHE)=0.000 E(IMPR)=9699.250 E(VDW )=843.520 E(CDIH)=3457.874 | | E(NOE )=16809.860 E(PLAN)=320.294 | ------------------------------------------------------------------------------- NBONDS: found 12738 intra-atom interactions NBONDS: found 12772 intra-atom interactions NBONDS: found 12775 intra-atom interactions NBONDS: found 12727 intra-atom interactions NBONDS: found 12694 intra-atom interactions NBONDS: found 12612 intra-atom interactions NBONDS: found 12558 intra-atom interactions NBONDS: found 12535 intra-atom interactions NBONDS: found 12523 intra-atom interactions NBONDS: found 12534 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=36087.145 E(kin)=7248.162 temperature=3591.769 | | Etotal =28838.983 grad(E)=159.542 E(BOND)=3087.600 E(ANGL)=5559.159 | | E(DIHE)=0.000 E(IMPR)=6545.946 E(VDW )=696.677 E(CDIH)=2248.134 | | E(NOE )=10475.947 E(PLAN)=225.520 | ------------------------------------------------------------------------------- NBONDS: found 12494 intra-atom interactions NBONDS: found 12510 intra-atom interactions NBONDS: found 12503 intra-atom interactions NBONDS: found 12476 intra-atom interactions NBONDS: found 12404 intra-atom interactions NBONDS: found 12392 intra-atom interactions NBONDS: found 12353 intra-atom interactions NBONDS: found 12340 intra-atom interactions NBONDS: found 12332 intra-atom interactions NBONDS: found 12191 intra-atom interactions NBONDS: found 12155 intra-atom interactions NBONDS: found 12098 intra-atom interactions NBONDS: found 12044 intra-atom interactions NBONDS: found 12006 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32108.925 E(kin)=7134.819 temperature=3535.602 | | Etotal =24974.106 grad(E)=65.726 E(BOND)=2686.145 E(ANGL)=5491.104 | | E(DIHE)=0.000 E(IMPR)=5296.385 E(VDW )=369.004 E(CDIH)=1763.830 | | E(NOE )=9120.417 E(PLAN)=247.221 | ------------------------------------------------------------------------------- NBONDS: found 11923 intra-atom interactions NBONDS: found 11892 intra-atom interactions NBONDS: found 11827 intra-atom interactions NBONDS: found 11768 intra-atom interactions NBONDS: found 11714 intra-atom interactions NBONDS: found 11660 intra-atom interactions NBONDS: found 11637 intra-atom interactions NBONDS: found 11579 intra-atom interactions NBONDS: found 11492 intra-atom interactions NBONDS: found 11542 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=30135.670 E(kin)=6675.293 temperature=3307.888 | | Etotal =23460.377 grad(E)=74.192 E(BOND)=2766.595 E(ANGL)=5241.132 | | E(DIHE)=0.000 E(IMPR)=5227.286 E(VDW )=513.568 E(CDIH)=1753.612 | | E(NOE )=7732.232 E(PLAN)=225.952 | ------------------------------------------------------------------------------- NBONDS: found 11478 intra-atom interactions NBONDS: found 11469 intra-atom interactions NBONDS: found 11437 intra-atom interactions NBONDS: found 11401 intra-atom interactions NBONDS: found 11390 intra-atom interactions NBONDS: found 11328 intra-atom interactions NBONDS: found 11318 intra-atom interactions NBONDS: found 11275 intra-atom interactions NBONDS: found 11272 intra-atom interactions NBONDS: found 11255 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=28663.027 E(kin)=6423.171 temperature=3182.951 | | Etotal =22239.855 grad(E)=64.213 E(BOND)=2396.675 E(ANGL)=4823.379 | | E(DIHE)=0.000 E(IMPR)=4878.406 E(VDW )=287.093 E(CDIH)=1742.783 | | E(NOE )=7851.084 E(PLAN)=260.435 | ------------------------------------------------------------------------------- NBONDS: found 11284 intra-atom interactions NBONDS: found 11262 intra-atom interactions NBONDS: found 11236 intra-atom interactions NBONDS: found 11223 intra-atom interactions NBONDS: found 11164 intra-atom interactions NBONDS: found 11180 intra-atom interactions NBONDS: found 11210 intra-atom interactions NBONDS: found 11193 intra-atom interactions NBONDS: found 11096 intra-atom interactions NBONDS: found 11128 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=28093.954 E(kin)=6239.115 temperature=3091.743 | | Etotal =21854.840 grad(E)=62.889 E(BOND)=2342.914 E(ANGL)=4872.840 | | E(DIHE)=0.000 E(IMPR)=4748.042 E(VDW )=316.321 E(CDIH)=1791.815 | | E(NOE )=7589.076 E(PLAN)=193.832 | ------------------------------------------------------------------------------- NBONDS: found 11145 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11133 intra-atom interactions NBONDS: found 11163 intra-atom interactions NBONDS: found 11166 intra-atom interactions NBONDS: found 11120 intra-atom interactions NBONDS: found 11104 intra-atom interactions NBONDS: found 11102 intra-atom interactions NBONDS: found 11099 intra-atom interactions NBONDS: found 11076 intra-atom interactions NBONDS: found 11078 intra-atom interactions NBONDS: found 11055 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=27434.323 E(kin)=6120.586 temperature=3033.008 | | Etotal =21313.737 grad(E)=65.565 E(BOND)=2487.267 E(ANGL)=4893.115 | | E(DIHE)=0.000 E(IMPR)=5135.385 E(VDW )=296.500 E(CDIH)=1670.509 | | E(NOE )=6671.781 E(PLAN)=159.179 | ------------------------------------------------------------------------------- NBONDS: found 11050 intra-atom interactions NBONDS: found 11114 intra-atom interactions NBONDS: found 11105 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11117 intra-atom interactions NBONDS: found 11084 intra-atom interactions NBONDS: found 11005 intra-atom interactions NBONDS: found 10953 intra-atom interactions NBONDS: found 10931 intra-atom interactions NBONDS: found 10899 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=27105.017 E(kin)=6263.792 temperature=3103.972 | | Etotal =20841.225 grad(E)=64.227 E(BOND)=2674.418 E(ANGL)=4851.744 | | E(DIHE)=0.000 E(IMPR)=4665.448 E(VDW )=283.034 E(CDIH)=1575.202 | | E(NOE )=6553.401 E(PLAN)=237.979 | ------------------------------------------------------------------------------- NBONDS: found 10876 intra-atom interactions NBONDS: found 10830 intra-atom interactions NBONDS: found 10846 intra-atom interactions NBONDS: found 10809 intra-atom interactions NBONDS: found 10773 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/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 10782 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=39182.968 E(kin)=6279.916 temperature=3111.962 | | Etotal =32903.052 grad(E)=119.717 E(BOND)=5213.612 E(ANGL)=9830.502 | | E(DIHE)=0.000 E(IMPR)=9698.881 E(VDW )=280.470 E(CDIH)=1255.103 | | E(NOE )=6505.263 E(PLAN)=119.219 | ------------------------------------------------------------------------------- NBONDS: found 10768 intra-atom interactions NBONDS: found 10759 intra-atom interactions NBONDS: found 10759 intra-atom interactions NBONDS: found 10753 intra-atom interactions NBONDS: found 10802 intra-atom interactions NBONDS: found 10764 intra-atom interactions NBONDS: found 10733 intra-atom interactions NBONDS: found 10764 intra-atom interactions NBONDS: found 10757 intra-atom interactions NBONDS: found 10771 intra-atom interactions NBONDS: found 10769 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=35074.696 E(kin)=7670.107 temperature=3800.860 | | Etotal =27404.589 grad(E)=98.123 E(BOND)=2560.828 E(ANGL)=6224.230 | | E(DIHE)=0.000 E(IMPR)=8156.086 E(VDW )=295.070 E(CDIH)=1669.514 | | E(NOE )=8280.069 E(PLAN)=218.792 | ------------------------------------------------------------------------------- NBONDS: found 10759 intra-atom interactions NBONDS: found 10749 intra-atom interactions NBONDS: found 10770 intra-atom interactions NBONDS: found 10815 intra-atom interactions NBONDS: found 10867 intra-atom interactions NBONDS: found 10910 intra-atom interactions NBONDS: found 10894 intra-atom interactions NBONDS: found 10914 intra-atom interactions NBONDS: found 10901 intra-atom interactions NBONDS: found 10904 intra-atom interactions NBONDS: found 10877 intra-atom interactions NBONDS: found 10892 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=32135.789 E(kin)=6377.661 temperature=3160.399 | | Etotal =25758.127 grad(E)=89.401 E(BOND)=2747.073 E(ANGL)=5499.197 | | E(DIHE)=0.000 E(IMPR)=7722.089 E(VDW )=343.942 E(CDIH)=1431.658 | | E(NOE )=7741.336 E(PLAN)=272.833 | ------------------------------------------------------------------------------- NBONDS: found 10926 intra-atom interactions NBONDS: found 10935 intra-atom interactions NBONDS: found 10950 intra-atom interactions NBONDS: found 10961 intra-atom interactions NBONDS: found 10924 intra-atom interactions NBONDS: found 10886 intra-atom interactions NBONDS: found 10860 intra-atom interactions NBONDS: found 10926 intra-atom interactions NBONDS: found 10938 intra-atom interactions NBONDS: found 10930 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=31277.415 E(kin)=6219.165 temperature=3081.857 | | Etotal =25058.251 grad(E)=87.455 E(BOND)=2419.666 E(ANGL)=5362.843 | | E(DIHE)=0.000 E(IMPR)=7500.002 E(VDW )=227.054 E(CDIH)=1483.527 | | E(NOE )=7856.071 E(PLAN)=209.088 | ------------------------------------------------------------------------------- NBONDS: found 10932 intra-atom interactions NBONDS: found 10963 intra-atom interactions NBONDS: found 10988 intra-atom interactions NBONDS: found 10960 intra-atom interactions NBONDS: found 10945 intra-atom interactions NBONDS: found 10937 intra-atom interactions NBONDS: found 10935 intra-atom interactions NBONDS: found 10935 intra-atom interactions NBONDS: found 10925 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=31030.336 E(kin)=5973.269 temperature=2960.006 | | Etotal =25057.067 grad(E)=89.329 E(BOND)=2362.249 E(ANGL)=5338.466 | | E(DIHE)=0.000 E(IMPR)=7539.678 E(VDW )=191.711 E(CDIH)=1379.752 | | E(NOE )=7989.218 E(PLAN)=255.992 | ------------------------------------------------------------------------------- NBONDS: found 10951 intra-atom interactions NBONDS: found 10954 intra-atom interactions NBONDS: found 11015 intra-atom interactions NBONDS: found 11051 intra-atom interactions NBONDS: found 11091 intra-atom interactions NBONDS: found 11131 intra-atom interactions NBONDS: found 11186 intra-atom interactions NBONDS: found 11148 intra-atom interactions NBONDS: found 11141 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=30688.939 E(kin)=6276.997 temperature=3110.516 | | Etotal =24411.942 grad(E)=86.145 E(BOND)=2536.556 E(ANGL)=4658.646 | | E(DIHE)=0.000 E(IMPR)=7934.451 E(VDW )=228.108 E(CDIH)=1309.798 | | E(NOE )=7457.556 E(PLAN)=286.828 | ------------------------------------------------------------------------------- NBONDS: found 11147 intra-atom interactions NBONDS: found 11223 intra-atom interactions NBONDS: found 11293 intra-atom interactions NBONDS: found 11299 intra-atom interactions NBONDS: found 11301 intra-atom interactions NBONDS: found 11280 intra-atom interactions NBONDS: found 11228 intra-atom interactions NBONDS: found 11218 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=30646.116 E(kin)=6129.348 temperature=3037.349 | | Etotal =24516.768 grad(E)=85.976 E(BOND)=2623.640 E(ANGL)=5092.263 | | E(DIHE)=0.000 E(IMPR)=7530.610 E(VDW )=285.320 E(CDIH)=1225.642 | | E(NOE )=7560.628 E(PLAN)=198.663 | ------------------------------------------------------------------------------- NBONDS: found 11228 intra-atom interactions NBONDS: found 11229 intra-atom interactions NBONDS: found 11216 intra-atom interactions NBONDS: found 11203 intra-atom interactions NBONDS: found 11143 intra-atom interactions NBONDS: found 11123 intra-atom interactions NBONDS: found 11144 intra-atom interactions NBONDS: found 11171 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=30427.374 E(kin)=6169.239 temperature=3057.117 | | Etotal =24258.134 grad(E)=86.039 E(BOND)=2498.331 E(ANGL)=4905.102 | | E(DIHE)=0.000 E(IMPR)=7826.010 E(VDW )=247.471 E(CDIH)=1148.052 | | E(NOE )=7438.600 E(PLAN)=194.570 | ------------------------------------------------------------------------------- NBONDS: found 11244 intra-atom interactions NBONDS: found 11273 intra-atom interactions NBONDS: found 11307 intra-atom interactions NBONDS: found 11337 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 11385 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=38040.256 E(kin)=6108.546 temperature=3027.041 | | Etotal =31931.710 grad(E)=106.212 E(BOND)=2622.222 E(ANGL)=4933.336 | | E(DIHE)=0.000 E(IMPR)=15545.116 E(VDW )=333.592 E(CDIH)=1071.709 | | E(NOE )=7201.317 E(PLAN)=224.418 | ------------------------------------------------------------------------------- NBONDS: found 11502 intra-atom interactions NBONDS: found 11487 intra-atom interactions NBONDS: found 11508 intra-atom interactions NBONDS: found 11588 intra-atom interactions NBONDS: found 11609 intra-atom interactions NBONDS: found 11646 intra-atom interactions NBONDS: found 11691 intra-atom interactions NBONDS: found 11698 intra-atom interactions NBONDS: found 11751 intra-atom interactions NBONDS: found 11761 intra-atom interactions NBONDS: found 11838 intra-atom interactions NBONDS: found 11926 intra-atom interactions NBONDS: found 12034 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=33469.455 E(kin)=7818.714 temperature=3874.501 | | Etotal =25650.741 grad(E)=97.560 E(BOND)=3136.599 E(ANGL)=7010.563 | | E(DIHE)=0.000 E(IMPR)=4862.413 E(VDW )=427.242 E(CDIH)=1654.040 | | E(NOE )=8113.199 E(PLAN)=446.686 | ------------------------------------------------------------------------------- NBONDS: found 12043 intra-atom interactions NBONDS: found 12095 intra-atom interactions NBONDS: found 12148 intra-atom interactions NBONDS: found 12226 intra-atom interactions NBONDS: found 12332 intra-atom interactions NBONDS: found 12368 intra-atom interactions NBONDS: found 12428 intra-atom interactions NBONDS: found 12489 intra-atom interactions NBONDS: found 12518 intra-atom interactions NBONDS: found 12544 intra-atom interactions NBONDS: found 12554 intra-atom interactions NBONDS: found 12589 intra-atom interactions NBONDS: found 12614 intra-atom interactions NBONDS: found 12642 intra-atom interactions NBONDS: found 12674 intra-atom interactions NBONDS: found 12693 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29295.633 E(kin)=6860.693 temperature=3399.762 | | Etotal =22434.939 grad(E)=98.679 E(BOND)=3138.346 E(ANGL)=6046.971 | | E(DIHE)=0.000 E(IMPR)=2257.547 E(VDW )=479.575 E(CDIH)=1176.258 | | E(NOE )=8920.146 E(PLAN)=416.097 | ------------------------------------------------------------------------------- NBONDS: found 12733 intra-atom interactions NBONDS: found 12752 intra-atom interactions NBONDS: found 12787 intra-atom interactions NBONDS: found 12789 intra-atom interactions NBONDS: found 12804 intra-atom interactions NBONDS: found 12765 intra-atom interactions NBONDS: found 12737 intra-atom interactions NBONDS: found 12731 intra-atom interactions NBONDS: found 12758 intra-atom interactions NBONDS: found 12704 intra-atom interactions NBONDS: found 12721 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=27703.770 E(kin)=6896.888 temperature=3417.698 | | Etotal =20806.881 grad(E)=94.074 E(BOND)=2723.131 E(ANGL)=5703.972 | | E(DIHE)=0.000 E(IMPR)=2250.551 E(VDW )=471.465 E(CDIH)=1255.710 | | E(NOE )=7938.219 E(PLAN)=463.833 | ------------------------------------------------------------------------------- NBONDS: found 12732 intra-atom interactions NBONDS: found 12701 intra-atom interactions NBONDS: found 12693 intra-atom interactions NBONDS: found 12673 intra-atom interactions NBONDS: found 12637 intra-atom interactions NBONDS: found 12640 intra-atom interactions NBONDS: found 12655 intra-atom interactions NBONDS: found 12675 intra-atom interactions NBONDS: found 12658 intra-atom interactions NBONDS: found 12723 intra-atom interactions NBONDS: found 12752 intra-atom interactions NBONDS: found 12786 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=27034.656 E(kin)=5926.111 temperature=2936.637 | | Etotal =21108.545 grad(E)=98.124 E(BOND)=2913.508 E(ANGL)=6045.386 | | E(DIHE)=0.000 E(IMPR)=2536.151 E(VDW )=470.442 E(CDIH)=984.585 | | E(NOE )=7713.403 E(PLAN)=445.070 | ------------------------------------------------------------------------------- NBONDS: found 12782 intra-atom interactions NBONDS: found 12812 intra-atom interactions NBONDS: found 12803 intra-atom interactions NBONDS: found 12844 intra-atom interactions NBONDS: found 12915 intra-atom interactions NBONDS: found 12882 intra-atom interactions NBONDS: found 12959 intra-atom interactions NBONDS: found 13022 intra-atom interactions NBONDS: found 13075 intra-atom interactions NBONDS: found 13200 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=26786.932 E(kin)=6123.078 temperature=3034.242 | | Etotal =20663.854 grad(E)=92.846 E(BOND)=2825.447 E(ANGL)=5039.916 | | E(DIHE)=0.000 E(IMPR)=2432.962 E(VDW )=494.072 E(CDIH)=1123.459 | | E(NOE )=8280.719 E(PLAN)=467.279 | ------------------------------------------------------------------------------- NBONDS: found 13290 intra-atom interactions NBONDS: found 13322 intra-atom interactions NBONDS: found 13357 intra-atom interactions NBONDS: found 13301 intra-atom interactions NBONDS: found 13310 intra-atom interactions NBONDS: found 13348 intra-atom interactions NBONDS: found 13403 intra-atom interactions NBONDS: found 13315 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13313 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=26495.494 E(kin)=6275.801 temperature=3109.923 | | Etotal =20219.693 grad(E)=93.513 E(BOND)=2678.697 E(ANGL)=5210.743 | | E(DIHE)=0.000 E(IMPR)=2429.827 E(VDW )=479.965 E(CDIH)=1016.786 | | E(NOE )=8017.779 E(PLAN)=385.896 | ------------------------------------------------------------------------------- NBONDS: found 13317 intra-atom interactions NBONDS: found 13338 intra-atom interactions NBONDS: found 13351 intra-atom interactions NBONDS: found 13364 intra-atom interactions NBONDS: found 13327 intra-atom interactions NBONDS: found 13337 intra-atom interactions NBONDS: found 13350 intra-atom interactions NBONDS: found 13366 intra-atom interactions NBONDS: found 13387 intra-atom interactions NBONDS: found 13444 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=25962.207 E(kin)=6724.059 temperature=3332.053 | | Etotal =19238.149 grad(E)=93.622 E(BOND)=3008.966 E(ANGL)=5190.047 | | E(DIHE)=0.000 E(IMPR)=2148.186 E(VDW )=495.067 E(CDIH)=880.224 | | E(NOE )=7163.261 E(PLAN)=352.398 | ------------------------------------------------------------------------------- NBONDS: found 13460 intra-atom interactions NBONDS: found 13555 intra-atom interactions NBONDS: found 13606 intra-atom interactions NBONDS: found 13639 intra-atom interactions NBONDS: found 13684 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 12402 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=35302.678 E(kin)=6102.130 temperature=3023.862 | | Etotal =29200.547 grad(E)=185.910 E(BOND)=6065.658 E(ANGL)=10480.286 | | E(DIHE)=0.000 E(IMPR)=3876.824 E(VDW )=97.823 E(CDIH)=872.174 | | E(NOE )=7468.881 E(PLAN)=338.901 | ------------------------------------------------------------------------------- NBONDS: found 12464 intra-atom interactions NBONDS: found 12500 intra-atom interactions NBONDS: found 12500 intra-atom interactions NBONDS: found 12480 intra-atom interactions NBONDS: found 12551 intra-atom interactions NBONDS: found 12564 intra-atom interactions NBONDS: found 12512 intra-atom interactions NBONDS: found 12589 intra-atom interactions NBONDS: found 12577 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=30753.734 E(kin)=6625.355 temperature=3283.142 | | Etotal =24128.379 grad(E)=144.595 E(BOND)=3399.997 E(ANGL)=6706.086 | | E(DIHE)=0.000 E(IMPR)=2629.632 E(VDW )=103.714 E(CDIH)=1191.123 | | E(NOE )=9720.354 E(PLAN)=377.471 | ------------------------------------------------------------------------------- NBONDS: found 12626 intra-atom interactions NBONDS: found 12575 intra-atom interactions NBONDS: found 12623 intra-atom interactions NBONDS: found 12700 intra-atom interactions NBONDS: found 12732 intra-atom interactions NBONDS: found 12877 intra-atom interactions NBONDS: found 12901 intra-atom interactions NBONDS: found 13089 intra-atom interactions NBONDS: found 13154 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=29870.877 E(kin)=6136.301 temperature=3040.795 | | Etotal =23734.577 grad(E)=140.949 E(BOND)=3103.866 E(ANGL)=6923.019 | | E(DIHE)=0.000 E(IMPR)=2506.652 E(VDW )=109.613 E(CDIH)=1098.534 | | E(NOE )=9720.005 E(PLAN)=272.887 | ------------------------------------------------------------------------------- NBONDS: found 13234 intra-atom interactions NBONDS: found 13256 intra-atom interactions NBONDS: found 13329 intra-atom interactions NBONDS: found 13409 intra-atom interactions NBONDS: found 13452 intra-atom interactions NBONDS: found 13551 intra-atom interactions NBONDS: found 13637 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=29577.687 E(kin)=5903.802 temperature=2925.582 | | Etotal =23673.885 grad(E)=135.642 E(BOND)=3106.119 E(ANGL)=7004.825 | | E(DIHE)=0.000 E(IMPR)=2331.889 E(VDW )=122.181 E(CDIH)=1086.428 | | E(NOE )=9699.206 E(PLAN)=323.236 | ------------------------------------------------------------------------------- NBONDS: found 13677 intra-atom interactions NBONDS: found 13682 intra-atom interactions NBONDS: found 13721 intra-atom interactions NBONDS: found 13741 intra-atom interactions NBONDS: found 13763 intra-atom interactions NBONDS: found 13785 intra-atom interactions NBONDS: found 13843 intra-atom interactions NBONDS: found 13893 intra-atom interactions NBONDS: found 13957 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=29226.690 E(kin)=6139.608 temperature=3042.433 | | Etotal =23087.083 grad(E)=131.237 E(BOND)=3244.629 E(ANGL)=6612.063 | | E(DIHE)=0.000 E(IMPR)=2635.256 E(VDW )=125.401 E(CDIH)=1016.313 | | E(NOE )=9192.059 E(PLAN)=261.362 | ------------------------------------------------------------------------------- NBONDS: found 14117 intra-atom interactions NBONDS: found 14260 intra-atom interactions NBONDS: found 14396 intra-atom interactions NBONDS: found 14509 intra-atom interactions NBONDS: found 14535 intra-atom interactions NBONDS: found 14705 intra-atom interactions NBONDS: found 14864 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=29145.398 E(kin)=6168.113 temperature=3056.559 | | Etotal =22977.285 grad(E)=129.258 E(BOND)=2840.153 E(ANGL)=6858.590 | | E(DIHE)=0.000 E(IMPR)=2571.905 E(VDW )=142.423 E(CDIH)=1114.411 | | E(NOE )=9185.720 E(PLAN)=264.082 | ------------------------------------------------------------------------------- NBONDS: found 14986 intra-atom interactions NBONDS: found 15106 intra-atom interactions NBONDS: found 15217 intra-atom interactions NBONDS: found 15316 intra-atom interactions NBONDS: found 15355 intra-atom interactions NBONDS: found 15383 intra-atom interactions NBONDS: found 15430 intra-atom interactions NBONDS: found 15538 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=29225.426 E(kin)=6215.611 temperature=3080.096 | | Etotal =23009.815 grad(E)=135.708 E(BOND)=3087.477 E(ANGL)=6720.833 | | E(DIHE)=0.000 E(IMPR)=2651.503 E(VDW )=162.138 E(CDIH)=1124.581 | | E(NOE )=8952.278 E(PLAN)=311.005 | ------------------------------------------------------------------------------- NBONDS: found 15673 intra-atom interactions NBONDS: found 15746 intra-atom interactions NBONDS: found 15880 intra-atom interactions NBONDS: found 16007 intra-atom interactions NBONDS: found 16088 intra-atom interactions NBONDS: found 16195 intra-atom interactions NBONDS: found 16381 intra-atom interactions NBONDS: found 16475 intra-atom interactions NBONDS: found 16617 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=29048.274 E(kin)=6103.111 temperature=3024.348 | | Etotal =22945.163 grad(E)=131.256 E(BOND)=3047.543 E(ANGL)=6651.770 | | E(DIHE)=0.000 E(IMPR)=2538.729 E(VDW )=167.588 E(CDIH)=1025.409 | | E(NOE )=9274.919 E(PLAN)=239.205 | ------------------------------------------------------------------------------- NBONDS: found 16593 intra-atom interactions NBONDS: found 16618 intra-atom interactions NBONDS: found 16716 intra-atom interactions NBONDS: found 16824 intra-atom interactions NBONDS: found 16932 intra-atom interactions NBONDS: found 17040 intra-atom interactions NBONDS: found 17187 intra-atom interactions NBONDS: found 17394 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=29207.326 E(kin)=6291.423 temperature=3117.664 | | Etotal =22915.903 grad(E)=128.432 E(BOND)=3094.048 E(ANGL)=6659.003 | | E(DIHE)=0.000 E(IMPR)=2511.150 E(VDW )=183.717 E(CDIH)=1035.005 | | E(NOE )=9141.983 E(PLAN)=290.997 | ------------------------------------------------------------------------------- NBONDS: found 17593 intra-atom interactions NBONDS: found 17768 intra-atom interactions NBONDS: found 17914 intra-atom interactions NBONDS: found 18012 intra-atom interactions NBONDS: found 18136 intra-atom interactions NBONDS: found 18198 intra-atom interactions NBONDS: found 18271 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=29238.994 E(kin)=5823.192 temperature=2885.636 | | Etotal =23415.802 grad(E)=139.641 E(BOND)=3391.869 E(ANGL)=6596.154 | | E(DIHE)=0.000 E(IMPR)=2314.066 E(VDW )=199.670 E(CDIH)=1109.766 | | E(NOE )=9523.681 E(PLAN)=280.596 | ------------------------------------------------------------------------------- NBONDS: found 18283 intra-atom interactions NBONDS: found 18323 intra-atom interactions NBONDS: found 18416 intra-atom interactions NBONDS: found 18456 intra-atom interactions NBONDS: found 18573 intra-atom interactions NBONDS: found 18687 intra-atom interactions NBONDS: found 18857 intra-atom interactions NBONDS: found 18916 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=29281.914 E(kin)=5937.032 temperature=2942.049 | | Etotal =23344.881 grad(E)=136.623 E(BOND)=3128.795 E(ANGL)=6502.089 | | E(DIHE)=0.000 E(IMPR)=2775.845 E(VDW )=212.059 E(CDIH)=1074.210 | | E(NOE )=9387.525 E(PLAN)=264.359 | ------------------------------------------------------------------------------- NBONDS: found 18931 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 19107 intra-atom interactions NBONDS: found 19207 intra-atom interactions NBONDS: found 19262 intra-atom interactions NBONDS: found 19390 intra-atom interactions NBONDS: found 19381 intra-atom interactions NBONDS: found 19423 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=29340.829 E(kin)=5867.008 temperature=2907.349 | | Etotal =23473.821 grad(E)=139.443 E(BOND)=3042.444 E(ANGL)=6480.140 | | E(DIHE)=0.000 E(IMPR)=2612.285 E(VDW )=223.087 E(CDIH)=1086.249 | | E(NOE )=9816.372 E(PLAN)=213.244 | ------------------------------------------------------------------------------- NBONDS: found 19419 intra-atom interactions NBONDS: found 19386 intra-atom interactions NBONDS: found 19472 intra-atom interactions NBONDS: found 19432 intra-atom interactions NBONDS: found 19405 intra-atom interactions NBONDS: found 19418 intra-atom interactions NBONDS: found 19403 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=29246.029 E(kin)=6099.984 temperature=3022.798 | | Etotal =23146.046 grad(E)=137.264 E(BOND)=2730.588 E(ANGL)=6910.870 | | E(DIHE)=0.000 E(IMPR)=2498.336 E(VDW )=226.801 E(CDIH)=1036.325 | | E(NOE )=9503.866 E(PLAN)=239.260 | ------------------------------------------------------------------------------- NBONDS: found 19349 intra-atom interactions NBONDS: found 19372 intra-atom interactions NBONDS: found 19408 intra-atom interactions NBONDS: found 19414 intra-atom interactions NBONDS: found 19413 intra-atom interactions NBONDS: found 19479 intra-atom interactions NBONDS: found 19456 intra-atom interactions NBONDS: found 19445 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=29245.417 E(kin)=6340.432 temperature=3141.951 | | Etotal =22904.985 grad(E)=128.467 E(BOND)=3136.954 E(ANGL)=6614.359 | | E(DIHE)=0.000 E(IMPR)=2182.098 E(VDW )=229.710 E(CDIH)=1054.249 | | E(NOE )=9444.831 E(PLAN)=242.785 | ------------------------------------------------------------------------------- NBONDS: found 19351 intra-atom interactions NBONDS: found 19276 intra-atom interactions NBONDS: found 19154 intra-atom interactions NBONDS: found 19064 intra-atom interactions NBONDS: found 18982 intra-atom interactions NBONDS: found 18966 intra-atom interactions NBONDS: found 18993 intra-atom interactions NBONDS: found 19046 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=29519.794 E(kin)=6217.480 temperature=3081.022 | | Etotal =23302.314 grad(E)=135.763 E(BOND)=3136.940 E(ANGL)=6736.188 | | E(DIHE)=0.000 E(IMPR)=2481.156 E(VDW )=222.306 E(CDIH)=1146.881 | | E(NOE )=9345.550 E(PLAN)=233.294 | ------------------------------------------------------------------------------- NBONDS: found 19135 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19034 intra-atom interactions NBONDS: found 18963 intra-atom interactions NBONDS: found 18936 intra-atom interactions NBONDS: found 18956 intra-atom interactions NBONDS: found 18954 intra-atom interactions NBONDS: found 18903 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=29151.979 E(kin)=6061.618 temperature=3003.786 | | Etotal =23090.361 grad(E)=133.167 E(BOND)=3238.566 E(ANGL)=6722.854 | | E(DIHE)=0.000 E(IMPR)=2461.574 E(VDW )=218.492 E(CDIH)=1045.918 | | E(NOE )=9147.910 E(PLAN)=255.047 | ------------------------------------------------------------------------------- NBONDS: found 18845 intra-atom interactions NBONDS: found 18851 intra-atom interactions NBONDS: found 18807 intra-atom interactions NBONDS: found 18805 intra-atom interactions NBONDS: found 18839 intra-atom interactions NBONDS: found 18797 intra-atom interactions NBONDS: found 18810 intra-atom interactions NBONDS: found 18893 intra-atom interactions NBONDS: found 18975 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=29217.517 E(kin)=6053.485 temperature=2999.756 | | Etotal =23164.032 grad(E)=137.404 E(BOND)=2904.318 E(ANGL)=6672.080 | | E(DIHE)=0.000 E(IMPR)=2396.584 E(VDW )=226.406 E(CDIH)=1002.370 | | E(NOE )=9714.434 E(PLAN)=247.840 | ------------------------------------------------------------------------------- NBONDS: found 19024 intra-atom interactions NBONDS: found 18970 intra-atom interactions NBONDS: found 18978 intra-atom interactions NBONDS: found 19034 intra-atom interactions NBONDS: found 19114 intra-atom interactions NBONDS: found 19151 intra-atom interactions NBONDS: found 19173 intra-atom interactions NBONDS: found 19208 intra-atom interactions NBONDS: found 19173 intra-atom interactions NBONDS: found 19186 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=29424.921 E(kin)=6090.415 temperature=3018.056 | | Etotal =23334.506 grad(E)=135.534 E(BOND)=3149.822 E(ANGL)=6624.648 | | E(DIHE)=0.000 E(IMPR)=2319.843 E(VDW )=225.614 E(CDIH)=1068.453 | | E(NOE )=9674.501 E(PLAN)=271.625 | ------------------------------------------------------------------------------- NBONDS: found 19289 intra-atom interactions NBONDS: found 19317 intra-atom interactions NBONDS: found 19289 intra-atom interactions NBONDS: found 19388 intra-atom interactions NBONDS: found 19439 intra-atom interactions NBONDS: found 19440 intra-atom interactions NBONDS: found 19493 intra-atom interactions NBONDS: found 19523 intra-atom interactions NBONDS: found 19570 intra-atom interactions NBONDS: found 19580 intra-atom interactions NBONDS: found 19628 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=33089.752 E(kin)=7009.618 temperature=3473.560 | | Etotal =26080.134 grad(E)=175.710 E(BOND)=5639.371 E(ANGL)=6902.140 | | E(DIHE)=0.000 E(IMPR)=2728.233 E(VDW )=227.538 E(CDIH)=1092.867 | | E(NOE )=9260.066 E(PLAN)=229.918 | ------------------------------------------------------------------------------- NBONDS: found 19652 intra-atom interactions NBONDS: found 19656 intra-atom interactions NBONDS: found 19662 intra-atom interactions NBONDS: found 19640 intra-atom interactions NBONDS: found 19621 intra-atom interactions NBONDS: found 19614 intra-atom interactions NBONDS: found 19625 intra-atom interactions NBONDS: found 19675 intra-atom interactions NBONDS: found 19672 intra-atom interactions NBONDS: found 19676 intra-atom interactions NBONDS: found 19684 intra-atom interactions NBONDS: found 19717 intra-atom interactions NBONDS: found 19724 intra-atom interactions NBONDS: found 19729 intra-atom interactions NBONDS: found 19741 intra-atom interactions NBONDS: found 19767 intra-atom interactions NBONDS: found 19797 intra-atom interactions NBONDS: found 19847 intra-atom interactions NBONDS: found 19904 intra-atom interactions NBONDS: found 19905 intra-atom interactions NBONDS: found 19920 intra-atom interactions NBONDS: found 19949 intra-atom interactions NBONDS: found 19971 intra-atom interactions NBONDS: found 19988 intra-atom interactions NBONDS: found 20006 intra-atom interactions NBONDS: found 20030 intra-atom interactions NBONDS: found 20011 intra-atom interactions NBONDS: found 19998 intra-atom interactions NBONDS: found 19990 intra-atom interactions NBONDS: found 19972 intra-atom interactions NBONDS: found 19967 intra-atom interactions NBONDS: found 19937 intra-atom interactions NBONDS: found 19920 intra-atom interactions NBONDS: found 19948 intra-atom interactions NBONDS: found 19975 intra-atom interactions NBONDS: found 19985 intra-atom interactions NBONDS: found 19988 intra-atom interactions NBONDS: found 20017 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=36083.415 E(kin)=10272.001 temperature=5090.208 | | Etotal =25811.414 grad(E)=155.378 E(BOND)=4048.190 E(ANGL)=7380.075 | | E(DIHE)=0.000 E(IMPR)=2810.699 E(VDW )=229.158 E(CDIH)=1068.032 | | E(NOE )=10058.628 E(PLAN)=216.631 | ------------------------------------------------------------------------------- NBONDS: found 20048 intra-atom interactions NBONDS: found 20052 intra-atom interactions NBONDS: found 20035 intra-atom interactions NBONDS: found 20025 intra-atom interactions NBONDS: found 20062 intra-atom interactions NBONDS: found 20059 intra-atom interactions NBONDS: found 20069 intra-atom interactions NBONDS: found 20095 intra-atom interactions NBONDS: found 20104 intra-atom interactions NBONDS: found 20081 intra-atom interactions NBONDS: found 20088 intra-atom interactions NBONDS: found 20070 intra-atom interactions NBONDS: found 20106 intra-atom interactions NBONDS: found 20059 intra-atom interactions NBONDS: found 20055 intra-atom interactions NBONDS: found 20051 intra-atom interactions NBONDS: found 20041 intra-atom interactions NBONDS: found 20016 intra-atom interactions NBONDS: found 19989 intra-atom interactions NBONDS: found 19995 intra-atom interactions NBONDS: found 19985 intra-atom interactions NBONDS: found 19991 intra-atom interactions NBONDS: found 19973 intra-atom interactions NBONDS: found 19961 intra-atom interactions NBONDS: found 19954 intra-atom interactions NBONDS: found 19928 intra-atom interactions NBONDS: found 19893 intra-atom interactions NBONDS: found 19892 intra-atom interactions NBONDS: found 19902 intra-atom interactions NBONDS: found 19901 intra-atom interactions NBONDS: found 19899 intra-atom interactions NBONDS: found 19907 intra-atom interactions NBONDS: found 19891 intra-atom interactions NBONDS: found 19916 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=33167.904 E(kin)=7815.153 temperature=3872.736 | | Etotal =25352.751 grad(E)=171.095 E(BOND)=4489.193 E(ANGL)=6383.697 | | E(DIHE)=0.000 E(IMPR)=3183.854 E(VDW )=224.605 E(CDIH)=1046.720 | | E(NOE )=9738.694 E(PLAN)=285.989 | ------------------------------------------------------------------------------- NBONDS: found 19925 intra-atom interactions NBONDS: found 19940 intra-atom interactions NBONDS: found 19966 intra-atom interactions NBONDS: found 19961 intra-atom interactions NBONDS: found 19949 intra-atom interactions NBONDS: found 19949 intra-atom interactions NBONDS: found 19979 intra-atom interactions NBONDS: found 19997 intra-atom interactions NBONDS: found 19995 intra-atom interactions NBONDS: found 20011 intra-atom interactions NBONDS: found 20033 intra-atom interactions NBONDS: found 20078 intra-atom interactions NBONDS: found 20094 intra-atom interactions NBONDS: found 20063 intra-atom interactions NBONDS: found 20091 intra-atom interactions NBONDS: found 20105 intra-atom interactions NBONDS: found 20074 intra-atom interactions NBONDS: found 20088 intra-atom interactions NBONDS: found 20084 intra-atom interactions NBONDS: found 20086 intra-atom interactions NBONDS: found 20038 intra-atom interactions NBONDS: found 20055 intra-atom interactions NBONDS: found 20018 intra-atom interactions NBONDS: found 20043 intra-atom interactions NBONDS: found 20075 intra-atom interactions NBONDS: found 20107 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=30128.348 E(kin)=6531.320 temperature=3236.543 | | Etotal =23597.029 grad(E)=138.934 E(BOND)=3521.386 E(ANGL)=6318.518 | | E(DIHE)=0.000 E(IMPR)=2372.331 E(VDW )=230.505 E(CDIH)=1061.025 | | E(NOE )=9859.671 E(PLAN)=233.592 | ------------------------------------------------------------------------------- NBONDS: found 20110 intra-atom interactions NBONDS: found 20134 intra-atom interactions NBONDS: found 20124 intra-atom interactions NBONDS: found 20077 intra-atom interactions NBONDS: found 20082 intra-atom interactions NBONDS: found 20054 intra-atom interactions NBONDS: found 20039 intra-atom interactions NBONDS: found 20006 intra-atom interactions NBONDS: found 19958 intra-atom interactions NBONDS: found 19922 intra-atom interactions NBONDS: found 19873 intra-atom interactions NBONDS: found 19822 intra-atom interactions NBONDS: found 19838 intra-atom interactions NBONDS: found 19847 intra-atom interactions NBONDS: found 19852 intra-atom interactions NBONDS: found 19788 intra-atom interactions NBONDS: found 19798 intra-atom interactions NBONDS: found 19733 intra-atom interactions NBONDS: found 19717 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=29923.313 E(kin)=5957.975 temperature=2952.427 | | Etotal =23965.337 grad(E)=142.226 E(BOND)=3587.517 E(ANGL)=6762.316 | | E(DIHE)=0.000 E(IMPR)=2374.297 E(VDW )=223.496 E(CDIH)=1162.519 | | E(NOE )=9589.557 E(PLAN)=265.636 | ------------------------------------------------------------------------------- NBONDS: found 19658 intra-atom interactions NBONDS: found 19617 intra-atom interactions NBONDS: found 19584 intra-atom interactions NBONDS: found 19532 intra-atom interactions NBONDS: found 19544 intra-atom interactions NBONDS: found 19495 intra-atom interactions NBONDS: found 19450 intra-atom interactions NBONDS: found 19396 intra-atom interactions NBONDS: found 19386 intra-atom interactions NBONDS: found 19374 intra-atom interactions NBONDS: found 19404 intra-atom interactions NBONDS: found 19402 intra-atom interactions NBONDS: found 19416 intra-atom interactions NBONDS: found 19454 intra-atom interactions NBONDS: found 19503 intra-atom interactions NBONDS: found 19520 intra-atom interactions NBONDS: found 19534 intra-atom interactions NBONDS: found 19543 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=29475.692 E(kin)=6076.300 temperature=3011.062 | | Etotal =23399.392 grad(E)=135.392 E(BOND)=3600.433 E(ANGL)=6749.200 | | E(DIHE)=0.000 E(IMPR)=2417.789 E(VDW )=223.153 E(CDIH)=1033.632 | | E(NOE )=9135.032 E(PLAN)=240.154 | ------------------------------------------------------------------------------- NBONDS: found 19524 intra-atom interactions NBONDS: found 19467 intra-atom interactions NBONDS: found 19439 intra-atom interactions NBONDS: found 19463 intra-atom interactions NBONDS: found 19486 intra-atom interactions NBONDS: found 19515 intra-atom interactions NBONDS: found 19599 intra-atom interactions NBONDS: found 19630 intra-atom interactions NBONDS: found 19631 intra-atom interactions NBONDS: found 19622 intra-atom interactions NBONDS: found 19607 intra-atom interactions NBONDS: found 19605 intra-atom interactions NBONDS: found 19607 intra-atom interactions NBONDS: found 19525 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=29952.696 E(kin)=5865.340 temperature=2906.522 | | Etotal =24087.355 grad(E)=136.404 E(BOND)=3648.255 E(ANGL)=6918.193 | | E(DIHE)=0.000 E(IMPR)=2258.097 E(VDW )=227.347 E(CDIH)=1032.534 | | E(NOE )=9783.075 E(PLAN)=219.854 | ------------------------------------------------------------------------------- NBONDS: found 19438 intra-atom interactions NBONDS: found 19401 intra-atom interactions NBONDS: found 19358 intra-atom interactions NBONDS: found 19356 intra-atom interactions NBONDS: found 19370 intra-atom interactions NBONDS: found 19321 intra-atom interactions NBONDS: found 19259 intra-atom interactions NBONDS: found 19172 intra-atom interactions NBONDS: found 19070 intra-atom interactions NBONDS: found 19022 intra-atom interactions NBONDS: found 18948 intra-atom interactions NBONDS: found 18863 intra-atom interactions NBONDS: found 18809 intra-atom interactions NBONDS: found 18803 intra-atom interactions NBONDS: found 18799 intra-atom interactions NBONDS: found 18749 intra-atom interactions NBONDS: found 18742 intra-atom interactions NBONDS: found 18787 intra-atom interactions NBONDS: found 18801 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=36143.762 E(kin)=11851.426 temperature=5872.879 | | Etotal =24292.336 grad(E)=143.475 E(BOND)=3931.002 E(ANGL)=6342.908 | | E(DIHE)=0.000 E(IMPR)=2900.839 E(VDW )=213.526 E(CDIH)=1017.108 | | E(NOE )=9627.078 E(PLAN)=259.874 | ------------------------------------------------------------------------------- NBONDS: found 18803 intra-atom interactions NBONDS: found 18823 intra-atom interactions NBONDS: found 18843 intra-atom interactions NBONDS: found 18862 intra-atom interactions NBONDS: found 18857 intra-atom interactions NBONDS: found 18881 intra-atom interactions NBONDS: found 18851 intra-atom interactions NBONDS: found 18836 intra-atom interactions NBONDS: found 18831 intra-atom interactions NBONDS: found 18810 intra-atom interactions NBONDS: found 18796 intra-atom interactions NBONDS: found 18794 intra-atom interactions NBONDS: found 18772 intra-atom interactions NBONDS: found 18778 intra-atom interactions NBONDS: found 18781 intra-atom interactions NBONDS: found 18782 intra-atom interactions NBONDS: found 18775 intra-atom interactions NBONDS: found 18785 intra-atom interactions NBONDS: found 18810 intra-atom interactions NBONDS: found 18805 intra-atom interactions NBONDS: found 18807 intra-atom interactions NBONDS: found 18783 intra-atom interactions NBONDS: found 18800 intra-atom interactions NBONDS: found 18809 intra-atom interactions NBONDS: found 18794 intra-atom interactions NBONDS: found 18815 intra-atom interactions NBONDS: found 18807 intra-atom interactions NBONDS: found 18788 intra-atom interactions NBONDS: found 18817 intra-atom interactions NBONDS: found 18828 intra-atom interactions NBONDS: found 18813 intra-atom interactions NBONDS: found 18838 intra-atom interactions NBONDS: found 18838 intra-atom interactions NBONDS: found 18882 intra-atom interactions NBONDS: found 18915 intra-atom interactions NBONDS: found 18918 intra-atom interactions NBONDS: found 18935 intra-atom interactions NBONDS: found 18935 intra-atom interactions NBONDS: found 18911 intra-atom interactions NBONDS: found 18888 intra-atom interactions NBONDS: found 18857 intra-atom interactions NBONDS: found 18850 intra-atom interactions NBONDS: found 18858 intra-atom interactions NBONDS: found 18884 intra-atom interactions NBONDS: found 18866 intra-atom interactions NBONDS: found 18866 intra-atom interactions NBONDS: found 18866 intra-atom interactions NBONDS: found 18895 intra-atom interactions NBONDS: found 18913 intra-atom interactions NBONDS: found 18920 intra-atom interactions NBONDS: found 18931 intra-atom interactions NBONDS: found 18954 intra-atom interactions NBONDS: found 18969 intra-atom interactions NBONDS: found 18982 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=58438.666 E(kin)=22097.274 temperature=10950.127 | | Etotal =36341.392 grad(E)=214.924 E(BOND)=8230.013 E(ANGL)=10734.269 | | E(DIHE)=0.000 E(IMPR)=5098.689 E(VDW )=222.125 E(CDIH)=1013.382 | | E(NOE )=10689.564 E(PLAN)=353.350 | ------------------------------------------------------------------------------- NBONDS: found 18970 intra-atom interactions NBONDS: found 18954 intra-atom interactions NBONDS: found 18957 intra-atom interactions NBONDS: found 18968 intra-atom interactions NBONDS: found 18981 intra-atom interactions NBONDS: found 18990 intra-atom interactions NBONDS: found 19015 intra-atom interactions NBONDS: found 19023 intra-atom interactions NBONDS: found 19032 intra-atom interactions NBONDS: found 19039 intra-atom interactions NBONDS: found 19054 intra-atom interactions NBONDS: found 19097 intra-atom interactions NBONDS: found 19108 intra-atom interactions NBONDS: found 19112 intra-atom interactions NBONDS: found 19122 intra-atom interactions NBONDS: found 19143 intra-atom interactions NBONDS: found 19140 intra-atom interactions NBONDS: found 19140 intra-atom interactions NBONDS: found 19128 intra-atom interactions NBONDS: found 19161 intra-atom interactions NBONDS: found 19172 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19145 intra-atom interactions NBONDS: found 19140 intra-atom interactions NBONDS: found 19117 intra-atom interactions NBONDS: found 19077 intra-atom interactions NBONDS: found 19081 intra-atom interactions NBONDS: found 19070 intra-atom interactions NBONDS: found 19081 intra-atom interactions NBONDS: found 19057 intra-atom interactions NBONDS: found 19068 intra-atom interactions NBONDS: found 19059 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19080 intra-atom interactions NBONDS: found 19071 intra-atom interactions NBONDS: found 19044 intra-atom interactions NBONDS: found 19031 intra-atom interactions NBONDS: found 19038 intra-atom interactions NBONDS: found 19011 intra-atom interactions NBONDS: found 19016 intra-atom interactions NBONDS: found 19017 intra-atom interactions NBONDS: found 19013 intra-atom interactions NBONDS: found 19020 intra-atom interactions NBONDS: found 19009 intra-atom interactions NBONDS: found 18985 intra-atom interactions NBONDS: found 18986 intra-atom interactions NBONDS: found 18997 intra-atom interactions NBONDS: found 18996 intra-atom interactions NBONDS: found 18987 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 18986 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=78085.442 E(kin)=24315.946 temperature=12049.572 | | Etotal =53769.496 grad(E)=347.372 E(BOND)=26615.285 E(ANGL)=7946.024 | | E(DIHE)=0.000 E(IMPR)=6054.200 E(VDW )=217.219 E(CDIH)=971.823 | | E(NOE )=11717.093 E(PLAN)=247.851 | ------------------------------------------------------------------------------- NBONDS: found 18962 intra-atom interactions NBONDS: found 18964 intra-atom interactions NBONDS: found 18961 intra-atom interactions NBONDS: found 18964 intra-atom interactions NBONDS: found 18986 intra-atom interactions NBONDS: found 18994 intra-atom interactions NBONDS: found 18998 intra-atom interactions NBONDS: found 19014 intra-atom interactions NBONDS: found 19038 intra-atom interactions NBONDS: found 19058 intra-atom interactions NBONDS: found 19060 intra-atom interactions NBONDS: found 19057 intra-atom interactions NBONDS: found 19063 intra-atom interactions NBONDS: found 19078 intra-atom interactions NBONDS: found 19068 intra-atom interactions NBONDS: found 19051 intra-atom interactions NBONDS: found 19027 intra-atom interactions NBONDS: found 19009 intra-atom interactions NBONDS: found 19017 intra-atom interactions NBONDS: found 19025 intra-atom interactions NBONDS: found 19041 intra-atom interactions NBONDS: found 19044 intra-atom interactions NBONDS: found 19059 intra-atom interactions NBONDS: found 19074 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19124 intra-atom interactions NBONDS: found 19152 intra-atom interactions NBONDS: found 19205 intra-atom interactions NBONDS: found 19253 intra-atom interactions NBONDS: found 19253 intra-atom interactions NBONDS: found 19267 intra-atom interactions NBONDS: found 19270 intra-atom interactions NBONDS: found 19268 intra-atom interactions NBONDS: found 19294 intra-atom interactions NBONDS: found 19320 intra-atom interactions NBONDS: found 19339 intra-atom interactions NBONDS: found 19324 intra-atom interactions NBONDS: found 19304 intra-atom interactions NBONDS: found 19280 intra-atom interactions NBONDS: found 19267 intra-atom interactions NBONDS: found 19261 intra-atom interactions NBONDS: found 19231 intra-atom interactions NBONDS: found 19248 intra-atom interactions NBONDS: found 19227 intra-atom interactions NBONDS: found 19216 intra-atom interactions NBONDS: found 19197 intra-atom interactions NBONDS: found 19198 intra-atom interactions NBONDS: found 19224 intra-atom interactions NBONDS: found 19251 intra-atom interactions NBONDS: found 19245 intra-atom interactions NBONDS: found 19243 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=42069.938 E(kin)=14290.630 temperature=7081.607 | | Etotal =27779.308 grad(E)=202.090 E(BOND)=4263.807 E(ANGL)=7632.878 | | E(DIHE)=0.000 E(IMPR)=4103.018 E(VDW )=227.042 E(CDIH)=989.345 | | E(NOE )=10240.112 E(PLAN)=323.108 | ------------------------------------------------------------------------------- NBONDS: found 19221 intra-atom interactions NBONDS: found 19180 intra-atom interactions NBONDS: found 19154 intra-atom interactions NBONDS: found 19149 intra-atom interactions NBONDS: found 19143 intra-atom interactions NBONDS: found 19111 intra-atom interactions NBONDS: found 19120 intra-atom interactions NBONDS: found 19101 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19108 intra-atom interactions NBONDS: found 19022 intra-atom interactions NBONDS: found 18988 intra-atom interactions NBONDS: found 19000 intra-atom interactions NBONDS: found 19020 intra-atom interactions NBONDS: found 18987 intra-atom interactions NBONDS: found 18974 intra-atom interactions NBONDS: found 18963 intra-atom interactions NBONDS: found 18932 intra-atom interactions NBONDS: found 18938 intra-atom interactions NBONDS: found 18922 intra-atom interactions NBONDS: found 18904 intra-atom interactions NBONDS: found 18919 intra-atom interactions NBONDS: found 18941 intra-atom interactions NBONDS: found 18926 intra-atom interactions NBONDS: found 18943 intra-atom interactions NBONDS: found 18937 intra-atom interactions NBONDS: found 18946 intra-atom interactions NBONDS: found 18928 intra-atom interactions NBONDS: found 18908 intra-atom interactions NBONDS: found 18887 intra-atom interactions NBONDS: found 18895 intra-atom interactions NBONDS: found 18852 intra-atom interactions NBONDS: found 18843 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=41256.725 E(kin)=10114.670 temperature=5012.244 | | Etotal =31142.054 grad(E)=198.734 E(BOND)=6578.856 E(ANGL)=6991.270 | | E(DIHE)=0.000 E(IMPR)=5099.117 E(VDW )=219.209 E(CDIH)=979.606 | | E(NOE )=10987.489 E(PLAN)=286.507 | ------------------------------------------------------------------------------- NBONDS: found 18864 intra-atom interactions NBONDS: found 18894 intra-atom interactions NBONDS: found 18923 intra-atom interactions NBONDS: found 18915 intra-atom interactions NBONDS: found 18915 intra-atom interactions NBONDS: found 18948 intra-atom interactions NBONDS: found 18983 intra-atom interactions NBONDS: found 18977 intra-atom interactions NBONDS: found 18968 intra-atom interactions NBONDS: found 18960 intra-atom interactions NBONDS: found 18944 intra-atom interactions NBONDS: found 18948 intra-atom interactions NBONDS: found 18960 intra-atom interactions NBONDS: found 18995 intra-atom interactions NBONDS: found 18995 intra-atom interactions NBONDS: found 18965 intra-atom interactions NBONDS: found 18967 intra-atom interactions NBONDS: found 18975 intra-atom interactions NBONDS: found 18959 intra-atom interactions NBONDS: found 19002 intra-atom interactions NBONDS: found 19024 intra-atom interactions NBONDS: found 19032 intra-atom interactions NBONDS: found 19015 intra-atom interactions NBONDS: found 19014 intra-atom interactions NBONDS: found 19056 intra-atom interactions NBONDS: found 19083 intra-atom interactions NBONDS: found 19087 intra-atom interactions NBONDS: found 19079 intra-atom interactions NBONDS: found 19061 intra-atom interactions NBONDS: found 19064 intra-atom interactions NBONDS: found 19055 intra-atom interactions NBONDS: found 19040 intra-atom interactions NBONDS: found 19052 intra-atom interactions NBONDS: found 19066 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=33020.407 E(kin)=8141.331 temperature=4034.371 | | Etotal =24879.077 grad(E)=265.380 E(BOND)=4035.935 E(ANGL)=6088.038 | | E(DIHE)=0.000 E(IMPR)=3578.483 E(VDW )=221.673 E(CDIH)=974.668 | | E(NOE )=9677.676 E(PLAN)=302.604 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/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 19070 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=53574.090 E(kin)=8141.331 temperature=4034.371 | | Etotal =45432.759 grad(E)=662.219 E(BOND)=10089.837 E(ANGL)=15220.094 | | E(DIHE)=0.000 E(IMPR)=8946.206 E(VDW )=221.673 E(CDIH)=974.668 | | E(NOE )=9677.676 E(PLAN)=302.604 | ------------------------------------------------------------------------------- NBONDS: found 19087 intra-atom interactions NBONDS: found 19072 intra-atom interactions NBONDS: found 19021 intra-atom interactions NBONDS: found 19042 intra-atom interactions NBONDS: found 19035 intra-atom interactions NBONDS: found 19050 intra-atom interactions NBONDS: found 19009 intra-atom interactions NBONDS: found 19017 intra-atom interactions NBONDS: found 19011 intra-atom interactions NBONDS: found 19014 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 18986 intra-atom interactions NBONDS: found 18975 intra-atom interactions NBONDS: found 18991 intra-atom interactions NBONDS: found 19017 intra-atom interactions NBONDS: found 18987 intra-atom interactions NBONDS: found 18971 intra-atom interactions NBONDS: found 18909 intra-atom interactions NBONDS: found 18924 intra-atom interactions NBONDS: found 18910 intra-atom interactions NBONDS: found 18913 intra-atom interactions NBONDS: found 18942 intra-atom interactions NBONDS: found 18980 intra-atom interactions NBONDS: found 19022 intra-atom interactions NBONDS: found 19053 intra-atom interactions NBONDS: found 19118 intra-atom interactions NBONDS: found 19104 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=39502.451 E(kin)=6726.017 temperature=3333.024 | | Etotal =32776.433 grad(E)=256.766 E(BOND)=3221.100 E(ANGL)=9153.318 | | E(DIHE)=0.000 E(IMPR)=4022.012 E(VDW )=224.495 E(CDIH)=963.837 | | E(NOE )=14866.223 E(PLAN)=325.449 | ------------------------------------------------------------------------------- NBONDS: found 19070 intra-atom interactions NBONDS: found 19043 intra-atom interactions NBONDS: found 19021 intra-atom interactions NBONDS: found 19025 intra-atom interactions NBONDS: found 19066 intra-atom interactions NBONDS: found 19052 intra-atom interactions NBONDS: found 19091 intra-atom interactions NBONDS: found 19103 intra-atom interactions NBONDS: found 19101 intra-atom interactions NBONDS: found 19088 intra-atom interactions NBONDS: found 19104 intra-atom interactions NBONDS: found 19128 intra-atom interactions NBONDS: found 19131 intra-atom interactions NBONDS: found 19169 intra-atom interactions NBONDS: found 19174 intra-atom interactions NBONDS: found 19157 intra-atom interactions NBONDS: found 19150 intra-atom interactions NBONDS: found 19132 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19106 intra-atom interactions NBONDS: found 19106 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=43804.021 E(kin)=9907.315 temperature=4909.491 | | Etotal =33896.705 grad(E)=261.974 E(BOND)=3977.396 E(ANGL)=9802.383 | | E(DIHE)=0.000 E(IMPR)=3933.226 E(VDW )=221.282 E(CDIH)=1094.875 | | E(NOE )=14557.760 E(PLAN)=309.784 | ------------------------------------------------------------------------------- NBONDS: found 19150 intra-atom interactions NBONDS: found 19150 intra-atom interactions NBONDS: found 19159 intra-atom interactions NBONDS: found 19163 intra-atom interactions NBONDS: found 19158 intra-atom interactions NBONDS: found 19095 intra-atom interactions NBONDS: found 19099 intra-atom interactions NBONDS: found 19084 intra-atom interactions NBONDS: found 19074 intra-atom interactions NBONDS: found 19106 intra-atom interactions NBONDS: found 19099 intra-atom interactions NBONDS: found 19128 intra-atom interactions NBONDS: found 19151 intra-atom interactions NBONDS: found 19163 intra-atom interactions NBONDS: found 19156 intra-atom interactions NBONDS: found 19183 intra-atom interactions NBONDS: found 19176 intra-atom interactions NBONDS: found 19170 intra-atom interactions NBONDS: found 19165 intra-atom interactions NBONDS: found 19124 intra-atom interactions NBONDS: found 19125 intra-atom interactions NBONDS: found 19086 intra-atom interactions NBONDS: found 19074 intra-atom interactions NBONDS: found 19047 intra-atom interactions NBONDS: found 19034 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=38518.806 E(kin)=6751.662 temperature=3345.732 | | Etotal =31767.144 grad(E)=254.260 E(BOND)=3903.172 E(ANGL)=8755.372 | | E(DIHE)=0.000 E(IMPR)=2983.156 E(VDW )=218.384 E(CDIH)=1096.293 | | E(NOE )=14473.183 E(PLAN)=337.583 | ------------------------------------------------------------------------------- NBONDS: found 19061 intra-atom interactions NBONDS: found 19126 intra-atom interactions NBONDS: found 19119 intra-atom interactions NBONDS: found 19138 intra-atom interactions NBONDS: found 19152 intra-atom interactions NBONDS: found 19170 intra-atom interactions NBONDS: found 19177 intra-atom interactions NBONDS: found 19231 intra-atom interactions NBONDS: found 19219 intra-atom interactions NBONDS: found 19195 intra-atom interactions NBONDS: found 19260 intra-atom interactions NBONDS: found 19266 intra-atom interactions NBONDS: found 19275 intra-atom interactions NBONDS: found 19313 intra-atom interactions NBONDS: found 19349 intra-atom interactions NBONDS: found 19299 intra-atom interactions NBONDS: found 19356 intra-atom interactions NBONDS: found 19383 intra-atom interactions NBONDS: found 19421 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=37008.685 E(kin)=5971.932 temperature=2959.343 | | Etotal =31036.753 grad(E)=217.028 E(BOND)=2750.468 E(ANGL)=9003.589 | | E(DIHE)=0.000 E(IMPR)=3137.952 E(VDW )=223.777 E(CDIH)=1124.490 | | E(NOE )=14455.168 E(PLAN)=341.308 | ------------------------------------------------------------------------------- NBONDS: found 19399 intra-atom interactions NBONDS: found 19424 intra-atom interactions NBONDS: found 19423 intra-atom interactions NBONDS: found 19399 intra-atom interactions NBONDS: found 19369 intra-atom interactions NBONDS: found 19337 intra-atom interactions NBONDS: found 19329 intra-atom interactions NBONDS: found 19364 intra-atom interactions NBONDS: found 19389 intra-atom interactions NBONDS: found 19427 intra-atom interactions NBONDS: found 19586 intra-atom interactions NBONDS: found 19643 intra-atom interactions NBONDS: found 19636 intra-atom interactions NBONDS: found 19648 intra-atom interactions NBONDS: found 19661 intra-atom interactions NBONDS: found 19722 intra-atom interactions NBONDS: found 19745 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=36805.768 E(kin)=5838.164 temperature=2893.055 | | Etotal =30967.604 grad(E)=236.245 E(BOND)=3137.319 E(ANGL)=8746.278 | | E(DIHE)=0.000 E(IMPR)=2802.351 E(VDW )=230.109 E(CDIH)=1068.516 | | E(NOE )=14561.496 E(PLAN)=421.536 | ------------------------------------------------------------------------------- NBONDS: found 19755 intra-atom interactions NBONDS: found 19802 intra-atom interactions NBONDS: found 19789 intra-atom interactions NBONDS: found 19799 intra-atom interactions NBONDS: found 19816 intra-atom interactions NBONDS: found 19788 intra-atom interactions NBONDS: found 19789 intra-atom interactions NBONDS: found 19846 intra-atom interactions NBONDS: found 19809 intra-atom interactions NBONDS: found 19814 intra-atom interactions NBONDS: found 19769 intra-atom interactions NBONDS: found 19790 intra-atom interactions NBONDS: found 19776 intra-atom interactions NBONDS: found 19781 intra-atom interactions NBONDS: found 19802 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=36725.569 E(kin)=5682.392 temperature=2815.864 | | Etotal =31043.177 grad(E)=223.803 E(BOND)=3246.456 E(ANGL)=8609.689 | | E(DIHE)=0.000 E(IMPR)=2759.115 E(VDW )=230.173 E(CDIH)=1139.976 | | E(NOE )=14645.319 E(PLAN)=412.449 | ------------------------------------------------------------------------------- NBONDS: found 19813 intra-atom interactions NBONDS: found 19777 intra-atom interactions NBONDS: found 19818 intra-atom interactions NBONDS: found 19784 intra-atom interactions NBONDS: found 19766 intra-atom interactions NBONDS: found 19721 intra-atom interactions NBONDS: found 19677 intra-atom interactions NBONDS: found 19676 intra-atom interactions NBONDS: found 19643 intra-atom interactions NBONDS: found 19606 intra-atom interactions NBONDS: found 19625 intra-atom interactions NBONDS: found 19653 intra-atom interactions NBONDS: found 19670 intra-atom interactions NBONDS: found 19725 intra-atom interactions NBONDS: found 19779 intra-atom interactions NBONDS: found 19775 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=37531.608 E(kin)=6138.969 temperature=3042.117 | | Etotal =31392.639 grad(E)=242.823 E(BOND)=3075.864 E(ANGL)=8476.396 | | E(DIHE)=0.000 E(IMPR)=3310.399 E(VDW )=235.553 E(CDIH)=1105.842 | | E(NOE )=14743.017 E(PLAN)=445.569 | ------------------------------------------------------------------------------- NBONDS: found 19795 intra-atom interactions NBONDS: found 19786 intra-atom interactions NBONDS: found 19753 intra-atom interactions NBONDS: found 19817 intra-atom interactions NBONDS: found 19868 intra-atom interactions NBONDS: found 19898 intra-atom interactions CENMAS: Information about center of free masses position [A] : -0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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:17-Aug-96 17:21:55 created by user: COOR>ATOM 1 P GUA 1 12.016 3.953 9.274 1.00 0.00 A COOR>ATOM 2 O1P GUA 1 14.624 4.703 7.069 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 = 2.8074 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.7357 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0157 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8783 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0049 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.0401 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8122 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.9563 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2018 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.4716 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.2043 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1539 R.m.s. diff. between fitted set and comp. set for selected atoms = 3.1957 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6508 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4055 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.1179 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.5179 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.8054 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.4120 R.m.s. diff. between fitted set and comp. set for selected atoms = 1.9989 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.6599 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 15578 intra-atom interactions NBONDS: found 15627 intra-atom interactions NBONDS: found 15702 intra-atom interactions NBONDS: found 15754 intra-atom interactions NBONDS: found 15850 intra-atom interactions NBONDS: found 15877 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =111827.641 grad(E)=398.736 E(BOND)=20762.031 E(VDW )=12440.314 | | E(CDIH)=4368.880 E(NOE )=73642.228 E(PLAN)=614.188 | ------------------------------------------------------------------------------- NBONDS: found 15949 intra-atom interactions NBONDS: found 15854 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =59090.605 grad(E)=171.459 E(BOND)=4696.222 E(VDW )=8455.596 | | E(CDIH)=2849.051 E(NOE )=42645.972 E(PLAN)=443.764 | ------------------------------------------------------------------------------- NBONDS: found 15835 intra-atom interactions NBONDS: found 15733 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =38855.265 grad(E)=98.004 E(BOND)=1880.026 E(VDW )=6118.574 | | E(CDIH)=2038.353 E(NOE )=28569.293 E(PLAN)=249.019 | ------------------------------------------------------------------------------- NBONDS: found 15631 intra-atom interactions NBONDS: found 15554 intra-atom interactions NBONDS: found 15428 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =30671.557 grad(E)=107.396 E(BOND)=1512.548 E(VDW )=4764.137 | | E(CDIH)=1799.472 E(NOE )=22341.850 E(PLAN)=253.551 | ------------------------------------------------------------------------------- NBONDS: found 15327 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =24877.900 grad(E)=79.539 E(BOND)=975.932 E(VDW )=2774.727 | | E(CDIH)=1762.796 E(NOE )=19060.256 E(PLAN)=304.190 | ------------------------------------------------------------------------------- NBONDS: found 15267 intra-atom interactions NBONDS: found 15173 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =21530.586 grad(E)=49.243 E(BOND)=551.177 E(VDW )=1899.922 | | E(CDIH)=1572.913 E(NOE )=17218.013 E(PLAN)=288.562 | ------------------------------------------------------------------------------- NBONDS: found 15057 intra-atom interactions NBONDS: found 14668 intra-atom interactions NBONDS: found 14993 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =20172.104 grad(E)=67.047 E(BOND)=481.009 E(VDW )=1663.882 | | E(CDIH)=1601.211 E(NOE )=16156.177 E(PLAN)=269.824 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =18552.459 grad(E)=53.572 E(BOND)=440.418 E(VDW )=1418.938 | | E(CDIH)=1307.096 E(NOE )=15121.613 E(PLAN)=264.395 | ------------------------------------------------------------------------------- NBONDS: found 14885 intra-atom interactions NBONDS: found 14739 intra-atom interactions NBONDS: found 14869 intra-atom interactions NBONDS: found 14741 intra-atom interactions NBONDS: found 14852 intra-atom interactions NBONDS: found 14640 intra-atom interactions NBONDS: found 14844 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =17516.355 grad(E)=30.925 E(BOND)=368.990 E(VDW )=1241.348 | | E(CDIH)=1220.204 E(NOE )=14418.959 E(PLAN)=266.854 | ------------------------------------------------------------------------------- NBONDS: found 14775 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =16976.296 grad(E)=36.785 E(BOND)=424.621 E(VDW )=1132.689 | | E(CDIH)=1113.973 E(NOE )=14048.371 E(PLAN)=256.642 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =16974.365 grad(E)=36.650 E(BOND)=423.878 E(VDW )=1132.522 | | E(CDIH)=1113.815 E(NOE )=14047.535 E(PLAN)=256.616 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =17103.109 grad(E)=46.023 E(BOND)=423.304 E(VDW )=1132.392 | | E(CDIH)=1243.933 E(NOE )=14046.884 E(PLAN)=256.596 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =17103.112 grad(E)=46.023 E(BOND)=423.305 E(VDW )=1132.392 | | E(CDIH)=1243.934 E(NOE )=14046.885 E(PLAN)=256.596 | ------------------------------------------------------------------------------- %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 14766 intra-atom interactions NBONDS: found 14663 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =107165.178 grad(E)=315.319 E(BOND)=12681.213 E(ANGL)=70715.310 | | E(VDW )=2758.252 E(CDIH)=2181.373 E(NOE )=18374.556 E(PLAN)=454.474 | ------------------------------------------------------------------------------- NBONDS: found 14607 intra-atom interactions NBONDS: found 14603 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =72330.191 grad(E)=215.187 E(BOND)=5289.229 E(ANGL)=36255.632 | | E(VDW )=3356.847 E(CDIH)=2617.344 E(NOE )=24307.717 E(PLAN)=503.421 | ------------------------------------------------------------------------------- NBONDS: found 14556 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =59356.330 grad(E)=114.433 E(BOND)=3382.361 E(ANGL)=25984.840 | | E(VDW )=3383.068 E(CDIH)=2546.167 E(NOE )=23570.434 E(PLAN)=489.461 | ------------------------------------------------------------------------------- NBONDS: found 14507 intra-atom interactions NBONDS: found 14422 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =52324.120 grad(E)=103.363 E(BOND)=2808.579 E(ANGL)=20410.601 | | E(VDW )=3556.131 E(CDIH)=2556.154 E(NOE )=22492.661 E(PLAN)=499.994 | ------------------------------------------------------------------------------- NBONDS: found 14319 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =48277.642 grad(E)=85.885 E(BOND)=2528.261 E(ANGL)=17925.159 | | E(VDW )=3325.528 E(CDIH)=2634.738 E(NOE )=21382.437 E(PLAN)=481.520 | ------------------------------------------------------------------------------- NBONDS: found 14202 intra-atom interactions NBONDS: found 14056 intra-atom interactions --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =44956.637 grad(E)=69.010 E(BOND)=2196.414 E(ANGL)=16021.764 | | E(VDW )=3183.242 E(CDIH)=2729.078 E(NOE )=20372.514 E(PLAN)=453.626 | ------------------------------------------------------------------------------- NBONDS: found 13905 intra-atom interactions NBONDS: found 13730 intra-atom interactions --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =42206.966 grad(E)=73.630 E(BOND)=2111.271 E(ANGL)=14246.005 | | E(VDW )=3059.009 E(CDIH)=2807.413 E(NOE )=19519.694 E(PLAN)=463.574 | ------------------------------------------------------------------------------- NBONDS: found 13649 intra-atom interactions --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =39984.192 grad(E)=53.005 E(BOND)=1874.064 E(ANGL)=12653.514 | | E(VDW )=2838.442 E(CDIH)=2787.041 E(NOE )=19359.045 E(PLAN)=472.087 | ------------------------------------------------------------------------------- NBONDS: found 13556 intra-atom interactions --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =38105.571 grad(E)=67.065 E(BOND)=1735.760 E(ANGL)=11937.748 | | E(VDW )=2596.150 E(CDIH)=2695.740 E(NOE )=18661.028 E(PLAN)=479.146 | ------------------------------------------------------------------------------- NBONDS: found 13410 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =35780.012 grad(E)=38.685 E(BOND)=1585.611 E(ANGL)=10253.436 | | E(VDW )=2379.759 E(CDIH)=2769.311 E(NOE )=18304.917 E(PLAN)=486.977 | ------------------------------------------------------------------------------- NBONDS: found 13366 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =34813.479 grad(E)=41.938 E(BOND)=1613.731 E(ANGL)=10054.026 | | E(VDW )=2184.028 E(CDIH)=2777.469 E(NOE )=17690.899 E(PLAN)=493.328 | ------------------------------------------------------------------------------- NBONDS: found 13233 intra-atom interactions --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =33638.546 grad(E)=48.106 E(BOND)=1509.554 E(ANGL)=10137.473 | | E(VDW )=2006.422 E(CDIH)=2590.586 E(NOE )=16896.975 E(PLAN)=497.536 | ------------------------------------------------------------------------------- NBONDS: found 13167 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =32624.523 grad(E)=38.176 E(BOND)=1326.831 E(ANGL)=10189.925 | | E(VDW )=1830.667 E(CDIH)=2454.773 E(NOE )=16330.882 E(PLAN)=491.446 | ------------------------------------------------------------------------------- NBONDS: found 13087 intra-atom interactions NBONDS: found 12985 intra-atom interactions --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =31851.867 grad(E)=31.411 E(BOND)=1269.398 E(ANGL)=10040.966 | | E(VDW )=1635.303 E(CDIH)=2398.387 E(NOE )=16018.774 E(PLAN)=489.040 | ------------------------------------------------------------------------------- NBONDS: found 12915 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =31060.150 grad(E)=31.607 E(BOND)=1201.778 E(ANGL)=9868.015 | | E(VDW )=1492.824 E(CDIH)=2359.333 E(NOE )=15628.931 E(PLAN)=509.268 | ------------------------------------------------------------------------------- NBONDS: found 12824 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =30430.567 grad(E)=29.390 E(BOND)=1139.227 E(ANGL)=9755.780 | | E(VDW )=1412.621 E(CDIH)=2329.692 E(NOE )=15258.878 E(PLAN)=534.370 | ------------------------------------------------------------------------------- NBONDS: found 12693 intra-atom interactions --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =29975.017 grad(E)=28.004 E(BOND)=1092.598 E(ANGL)=9744.628 | | E(VDW )=1397.013 E(CDIH)=2307.485 E(NOE )=14882.096 E(PLAN)=551.197 | ------------------------------------------------------------------------------- NBONDS: found 12607 intra-atom interactions --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =29520.190 grad(E)=23.206 E(BOND)=1074.204 E(ANGL)=9649.809 | | E(VDW )=1381.994 E(CDIH)=2283.896 E(NOE )=14567.563 E(PLAN)=562.723 | ------------------------------------------------------------------------------- NBONDS: found 12543 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =28826.421 grad(E)=37.659 E(BOND)=1033.294 E(ANGL)=9580.866 | | E(VDW )=1231.918 E(CDIH)=2270.889 E(NOE )=14149.170 E(PLAN)=560.285 | ------------------------------------------------------------------------------- NBONDS: found 12479 intra-atom interactions NBONDS: found 12459 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =28224.784 grad(E)=31.924 E(BOND)=1031.556 E(ANGL)=9424.986 | | E(VDW )=1172.229 E(CDIH)=2285.016 E(NOE )=13760.402 E(PLAN)=550.596 | ------------------------------------------------------------------------------- NBONDS: found 12395 intra-atom interactions --------------- cycle= 210 ------ stepsize= 0.0001 ----------------------- | Etotal =27837.008 grad(E)=24.392 E(BOND)=1033.147 E(ANGL)=9255.948 | | E(VDW )=1198.640 E(CDIH)=2312.358 E(NOE )=13491.079 E(PLAN)=545.837 | ------------------------------------------------------------------------------- NBONDS: found 12294 intra-atom interactions --------------- cycle= 220 ------ stepsize= 0.0001 ----------------------- | Etotal =27288.509 grad(E)=34.138 E(BOND)=1005.960 E(ANGL)=9009.865 | | E(VDW )=1240.181 E(CDIH)=2306.647 E(NOE )=13205.199 E(PLAN)=520.657 | ------------------------------------------------------------------------------- NBONDS: found 12208 intra-atom interactions --------------- cycle= 230 ------ stepsize= 0.0001 ----------------------- | Etotal =26318.935 grad(E)=39.788 E(BOND)=935.945 E(ANGL)=8464.104 | | E(VDW )=1161.677 E(CDIH)=2265.510 E(NOE )=13030.882 E(PLAN)=460.818 | ------------------------------------------------------------------------------- NBONDS: found 12165 intra-atom interactions --------------- cycle= 240 ------ stepsize= 0.0001 ----------------------- | Etotal =25641.567 grad(E)=30.182 E(BOND)=851.796 E(ANGL)=8232.560 | | E(VDW )=1004.711 E(CDIH)=2192.950 E(NOE )=12937.885 E(PLAN)=421.666 | ------------------------------------------------------------------------------- NBONDS: found 12094 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =25244.626 grad(E)=27.030 E(BOND)=834.753 E(ANGL)=8058.659 | | E(VDW )=876.134 E(CDIH)=2190.944 E(NOE )=12890.939 E(PLAN)=393.197 | ------------------------------------------------------------------------------- NBONDS: found 11997 intra-atom interactions --------------- cycle= 260 ------ stepsize= 0.0001 ----------------------- | Etotal =24786.506 grad(E)=32.416 E(BOND)=834.096 E(ANGL)=7920.359 | | E(VDW )=826.618 E(CDIH)=2197.208 E(NOE )=12617.701 E(PLAN)=390.525 | ------------------------------------------------------------------------------- NBONDS: found 11913 intra-atom interactions --------------- cycle= 270 ------ stepsize= 0.0001 ----------------------- | Etotal =24233.622 grad(E)=28.719 E(BOND)=863.504 E(ANGL)=7660.835 | | E(VDW )=810.120 E(CDIH)=2164.861 E(NOE )=12324.938 E(PLAN)=409.364 | ------------------------------------------------------------------------------- NBONDS: found 11834 intra-atom interactions NBONDS: found 11736 intra-atom interactions --------------- cycle= 280 ------ stepsize= 0.0001 ----------------------- | Etotal =23270.940 grad(E)=47.919 E(BOND)=825.884 E(ANGL)=7498.014 | | E(VDW )=820.219 E(CDIH)=2117.925 E(NOE )=11594.019 E(PLAN)=414.880 | ------------------------------------------------------------------------------- NBONDS: found 11697 intra-atom interactions NBONDS: found 11658 intra-atom interactions --------------- cycle= 290 ------ stepsize= 0.0001 ----------------------- | Etotal =22330.320 grad(E)=28.979 E(BOND)=753.626 E(ANGL)=7384.897 | | E(VDW )=819.329 E(CDIH)=2103.955 E(NOE )=10871.032 E(PLAN)=397.482 | ------------------------------------------------------------------------------- NBONDS: found 11638 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =21722.442 grad(E)=28.824 E(BOND)=774.982 E(ANGL)=7216.512 | | E(VDW )=712.677 E(CDIH)=2092.911 E(NOE )=10545.107 E(PLAN)=380.253 | ------------------------------------------------------------------------------- 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= 0.136993027E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : -0.04805 -0.12427 -0.21102 ang. mom. [amu A/ps] : 150316.17523 63922.00909 253974.97045 kin. ener. [Kcal/mol] : 5.03878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/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 11638 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=26218.176 E(kin)=5638.663 temperature=2794.194 | | Etotal =20579.514 grad(E)=72.921 E(BOND)=77.498 E(ANGL)=721.651 | | E(DIHE)=0.000 E(IMPR)=6049.417 E(VDW )=712.677 E(CDIH)=2092.911 | | E(NOE )=10545.107 E(PLAN)=380.253 | ------------------------------------------------------------------------------- NBONDS: found 11596 intra-atom interactions NBONDS: found 11576 intra-atom interactions NBONDS: found 11530 intra-atom interactions NBONDS: found 11442 intra-atom interactions NBONDS: found 11398 intra-atom interactions NBONDS: found 11338 intra-atom interactions NBONDS: found 11236 intra-atom interactions NBONDS: found 11153 intra-atom interactions NBONDS: found 11086 intra-atom interactions NBONDS: found 11047 intra-atom interactions NBONDS: found 10993 intra-atom interactions NBONDS: found 10931 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=23335.881 E(kin)=7104.265 temperature=3520.462 | | Etotal =16231.616 grad(E)=67.623 E(BOND)=2384.615 E(ANGL)=4239.156 | | E(DIHE)=0.000 E(IMPR)=3017.359 E(VDW )=351.556 E(CDIH)=1183.299 | | E(NOE )=4849.911 E(PLAN)=205.719 | ------------------------------------------------------------------------------- NBONDS: found 10905 intra-atom interactions NBONDS: found 10865 intra-atom interactions NBONDS: found 10905 intra-atom interactions NBONDS: found 10913 intra-atom interactions NBONDS: found 10860 intra-atom interactions NBONDS: found 10849 intra-atom interactions NBONDS: found 10792 intra-atom interactions NBONDS: found 10768 intra-atom interactions NBONDS: found 10779 intra-atom interactions NBONDS: found 10763 intra-atom interactions NBONDS: found 10740 intra-atom interactions NBONDS: found 10707 intra-atom interactions NBONDS: found 10650 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=19589.717 E(kin)=6727.868 temperature=3333.941 | | Etotal =12861.849 grad(E)=60.934 E(BOND)=2023.049 E(ANGL)=3508.118 | | E(DIHE)=0.000 E(IMPR)=2170.760 E(VDW )=162.475 E(CDIH)=1113.766 | | E(NOE )=3605.518 E(PLAN)=278.162 | ------------------------------------------------------------------------------- NBONDS: found 10590 intra-atom interactions NBONDS: found 10541 intra-atom interactions NBONDS: found 10520 intra-atom interactions NBONDS: found 10499 intra-atom interactions NBONDS: found 10445 intra-atom interactions NBONDS: found 10433 intra-atom interactions NBONDS: found 10456 intra-atom interactions NBONDS: found 10472 intra-atom interactions NBONDS: found 10432 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10369 intra-atom interactions NBONDS: found 10363 intra-atom interactions NBONDS: found 10352 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=17733.060 E(kin)=6258.203 temperature=3101.202 | | Etotal =11474.857 grad(E)=58.636 E(BOND)=2119.811 E(ANGL)=2956.007 | | E(DIHE)=0.000 E(IMPR)=2038.467 E(VDW )=139.438 E(CDIH)=943.687 | | E(NOE )=3056.135 E(PLAN)=221.311 | ------------------------------------------------------------------------------- NBONDS: found 10320 intra-atom interactions NBONDS: found 10280 intra-atom interactions NBONDS: found 10235 intra-atom interactions NBONDS: found 10293 intra-atom interactions NBONDS: found 10281 intra-atom interactions NBONDS: found 10294 intra-atom interactions NBONDS: found 10306 intra-atom interactions NBONDS: found 10346 intra-atom interactions NBONDS: found 10354 intra-atom interactions NBONDS: found 10338 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=17395.626 E(kin)=6434.622 temperature=3188.626 | | Etotal =10961.003 grad(E)=60.750 E(BOND)=1873.133 E(ANGL)=3142.695 | | E(DIHE)=0.000 E(IMPR)=1750.172 E(VDW )=171.623 E(CDIH)=839.528 | | E(NOE )=3027.314 E(PLAN)=156.538 | ------------------------------------------------------------------------------- NBONDS: found 10350 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10391 intra-atom interactions NBONDS: found 10404 intra-atom interactions NBONDS: found 10392 intra-atom interactions NBONDS: found 10345 intra-atom interactions NBONDS: found 10352 intra-atom interactions NBONDS: found 10338 intra-atom interactions NBONDS: found 10379 intra-atom interactions NBONDS: found 10426 intra-atom interactions NBONDS: found 10444 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=16322.180 E(kin)=5980.031 temperature=2963.356 | | Etotal =10342.149 grad(E)=61.975 E(BOND)=1904.812 E(ANGL)=3213.935 | | E(DIHE)=0.000 E(IMPR)=1465.941 E(VDW )=147.416 E(CDIH)=685.114 | | E(NOE )=2751.435 E(PLAN)=173.496 | ------------------------------------------------------------------------------- NBONDS: found 10477 intra-atom interactions NBONDS: found 10470 intra-atom interactions NBONDS: found 10463 intra-atom interactions NBONDS: found 10438 intra-atom interactions NBONDS: found 10402 intra-atom interactions NBONDS: found 10421 intra-atom interactions NBONDS: found 10392 intra-atom interactions NBONDS: found 10371 intra-atom interactions NBONDS: found 10353 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=15187.782 E(kin)=6172.519 temperature=3058.743 | | Etotal =9015.262 grad(E)=59.078 E(BOND)=1811.912 E(ANGL)=2745.290 | | E(DIHE)=0.000 E(IMPR)=1284.440 E(VDW )=91.969 E(CDIH)=683.204 | | E(NOE )=2311.495 E(PLAN)=86.953 | ------------------------------------------------------------------------------- NBONDS: found 10361 intra-atom interactions NBONDS: found 10327 intra-atom interactions NBONDS: found 10351 intra-atom interactions NBONDS: found 10313 intra-atom interactions NBONDS: found 10289 intra-atom interactions NBONDS: found 10252 intra-atom interactions NBONDS: found 10251 intra-atom interactions NBONDS: found 10231 intra-atom interactions NBONDS: found 10205 intra-atom interactions NBONDS: found 10176 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=14646.309 E(kin)=6130.623 temperature=3037.981 | | Etotal =8515.686 grad(E)=62.027 E(BOND)=1726.086 E(ANGL)=2705.073 | | E(DIHE)=0.000 E(IMPR)=1190.660 E(VDW )=78.756 E(CDIH)=646.448 | | E(NOE )=2112.456 E(PLAN)=56.208 | ------------------------------------------------------------------------------- NBONDS: found 10142 intra-atom interactions NBONDS: found 10162 intra-atom interactions NBONDS: found 10067 intra-atom interactions NBONDS: found 10059 intra-atom interactions NBONDS: found 10010 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.1 impr 0.1 vdw 20 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/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 9996 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19741.294 E(kin)=6025.923 temperature=2986.098 | | Etotal =13715.372 grad(E)=109.439 E(BOND)=3400.909 E(ANGL)=5178.439 | | E(DIHE)=0.000 E(IMPR)=2237.226 E(VDW )=127.344 E(CDIH)=433.414 | | E(NOE )=2262.944 E(PLAN)=75.096 | ------------------------------------------------------------------------------- NBONDS: found 9955 intra-atom interactions NBONDS: found 9949 intra-atom interactions NBONDS: found 9978 intra-atom interactions NBONDS: found 10000 intra-atom interactions NBONDS: found 9993 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 9948 intra-atom interactions NBONDS: found 9964 intra-atom interactions NBONDS: found 9994 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=16092.174 E(kin)=6432.247 temperature=3187.448 | | Etotal =9659.927 grad(E)=86.005 E(BOND)=1994.831 E(ANGL)=3085.395 | | E(DIHE)=0.000 E(IMPR)=1704.738 E(VDW )=124.988 E(CDIH)=497.966 | | E(NOE )=2225.780 E(PLAN)=26.230 | ------------------------------------------------------------------------------- NBONDS: found 9979 intra-atom interactions NBONDS: found 9967 intra-atom interactions NBONDS: found 9958 intra-atom interactions NBONDS: found 9975 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 10000 intra-atom interactions NBONDS: found 10036 intra-atom interactions NBONDS: found 9994 intra-atom interactions NBONDS: found 10031 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=15361.367 E(kin)=6092.318 temperature=3018.999 | | Etotal =9269.049 grad(E)=84.036 E(BOND)=1755.302 E(ANGL)=3110.387 | | E(DIHE)=0.000 E(IMPR)=1688.404 E(VDW )=104.353 E(CDIH)=464.544 | | E(NOE )=2104.521 E(PLAN)=41.537 | ------------------------------------------------------------------------------- NBONDS: found 10000 intra-atom interactions NBONDS: found 9988 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 9946 intra-atom interactions NBONDS: found 9915 intra-atom interactions NBONDS: found 9906 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9847 intra-atom interactions NBONDS: found 9843 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=15218.870 E(kin)=6194.905 temperature=3069.836 | | Etotal =9023.965 grad(E)=83.435 E(BOND)=1841.261 E(ANGL)=2785.371 | | E(DIHE)=0.000 E(IMPR)=1695.723 E(VDW )=74.191 E(CDIH)=390.664 | | E(NOE )=2208.976 E(PLAN)=27.780 | ------------------------------------------------------------------------------- NBONDS: found 9835 intra-atom interactions NBONDS: found 9855 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9827 intra-atom interactions NBONDS: found 9794 intra-atom interactions NBONDS: found 9797 intra-atom interactions NBONDS: found 9788 intra-atom interactions NBONDS: found 9790 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=14945.942 E(kin)=5994.644 temperature=2970.598 | | Etotal =8951.298 grad(E)=82.392 E(BOND)=1794.146 E(ANGL)=3170.836 | | E(DIHE)=0.000 E(IMPR)=1388.889 E(VDW )=93.948 E(CDIH)=316.003 | | E(NOE )=2147.301 E(PLAN)=40.174 | ------------------------------------------------------------------------------- NBONDS: found 9728 intra-atom interactions NBONDS: found 9680 intra-atom interactions NBONDS: found 9731 intra-atom interactions NBONDS: found 9728 intra-atom interactions NBONDS: found 9765 intra-atom interactions NBONDS: found 9779 intra-atom interactions NBONDS: found 9761 intra-atom interactions NBONDS: found 9747 intra-atom interactions NBONDS: found 9742 intra-atom interactions NBONDS: found 9706 intra-atom interactions NBONDS: found 9703 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9691 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=13348.848 E(kin)=6413.134 temperature=3177.977 | | Etotal =6935.714 grad(E)=80.838 E(BOND)=1743.217 E(ANGL)=2720.967 | | E(DIHE)=0.000 E(IMPR)=978.465 E(VDW )=69.523 E(CDIH)=314.375 | | E(NOE )=1079.097 E(PLAN)=30.069 | ------------------------------------------------------------------------------- NBONDS: found 9687 intra-atom interactions NBONDS: found 9716 intra-atom interactions NBONDS: found 9729 intra-atom interactions NBONDS: found 9739 intra-atom interactions NBONDS: found 9775 intra-atom interactions NBONDS: found 9778 intra-atom interactions NBONDS: found 9779 intra-atom interactions NBONDS: found 9764 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9695 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12715.399 E(kin)=6235.631 temperature=3090.017 | | Etotal =6479.769 grad(E)=79.513 E(BOND)=1702.718 E(ANGL)=2488.235 | | E(DIHE)=0.000 E(IMPR)=1004.947 E(VDW )=47.787 E(CDIH)=334.932 | | E(NOE )=847.786 E(PLAN)=53.364 | ------------------------------------------------------------------------------- NBONDS: found 9657 intra-atom interactions NBONDS: found 9671 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9688 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9657 intra-atom interactions NBONDS: found 9663 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9762 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12775.969 E(kin)=6202.536 temperature=3073.617 | | Etotal =6573.432 grad(E)=81.759 E(BOND)=1664.027 E(ANGL)=2511.219 | | E(DIHE)=0.000 E(IMPR)=1045.895 E(VDW )=73.526 E(CDIH)=320.069 | | E(NOE )=910.324 E(PLAN)=48.371 | ------------------------------------------------------------------------------- NBONDS: found 9758 intra-atom interactions NBONDS: found 9774 intra-atom interactions NBONDS: found 9706 intra-atom interactions NBONDS: found 9675 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.2 dihe 0.2 impr 0.2 vdw 0.01 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds repel=0.9 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based 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 9624 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=13956.733 E(kin)=5903.783 temperature=2925.572 | | Etotal =8052.950 grad(E)=95.461 E(BOND)=1802.550 E(ANGL)=2494.906 | | E(DIHE)=0.000 E(IMPR)=2166.615 E(VDW )=255.806 E(CDIH)=365.795 | | E(NOE )=917.046 E(PLAN)=50.232 | ------------------------------------------------------------------------------- NBONDS: found 9609 intra-atom interactions NBONDS: found 9570 intra-atom interactions NBONDS: found 9551 intra-atom interactions NBONDS: found 9568 intra-atom interactions NBONDS: found 9631 intra-atom interactions NBONDS: found 9673 intra-atom interactions NBONDS: found 9685 intra-atom interactions NBONDS: found 9720 intra-atom interactions NBONDS: found 9678 intra-atom interactions NBONDS: found 9724 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=12870.714 E(kin)=5996.897 temperature=2971.714 | | Etotal =6873.816 grad(E)=89.788 E(BOND)=1926.841 E(ANGL)=2411.623 | | E(DIHE)=0.000 E(IMPR)=810.792 E(VDW )=272.922 E(CDIH)=398.340 | | E(NOE )=1007.257 E(PLAN)=46.042 | ------------------------------------------------------------------------------- NBONDS: found 9682 intra-atom interactions NBONDS: found 9689 intra-atom interactions NBONDS: found 9704 intra-atom interactions NBONDS: found 9717 intra-atom interactions NBONDS: found 9726 intra-atom interactions NBONDS: found 9725 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9692 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12195.732 E(kin)=6162.452 temperature=3053.754 | | Etotal =6033.280 grad(E)=86.989 E(BOND)=1799.317 E(ANGL)=2133.362 | | E(DIHE)=0.000 E(IMPR)=729.458 E(VDW )=265.077 E(CDIH)=317.613 | | E(NOE )=742.898 E(PLAN)=45.555 | ------------------------------------------------------------------------------- NBONDS: found 9699 intra-atom interactions NBONDS: found 9660 intra-atom interactions NBONDS: found 9674 intra-atom interactions NBONDS: found 9736 intra-atom interactions NBONDS: found 9747 intra-atom interactions NBONDS: found 9782 intra-atom interactions NBONDS: found 9738 intra-atom interactions NBONDS: found 9724 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=11944.998 E(kin)=6014.743 temperature=2980.558 | | Etotal =5930.255 grad(E)=85.683 E(BOND)=1608.902 E(ANGL)=2172.264 | | E(DIHE)=0.000 E(IMPR)=680.905 E(VDW )=276.584 E(CDIH)=390.323 | | E(NOE )=745.870 E(PLAN)=55.406 | ------------------------------------------------------------------------------- NBONDS: found 9769 intra-atom interactions NBONDS: found 9764 intra-atom interactions NBONDS: found 9766 intra-atom interactions NBONDS: found 9696 intra-atom interactions NBONDS: found 9637 intra-atom interactions NBONDS: found 9622 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9579 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11985.587 E(kin)=6343.405 temperature=3143.423 | | Etotal =5642.182 grad(E)=83.401 E(BOND)=1552.833 E(ANGL)=2286.247 | | E(DIHE)=0.000 E(IMPR)=514.719 E(VDW )=268.756 E(CDIH)=225.405 | | E(NOE )=774.773 E(PLAN)=19.451 | ------------------------------------------------------------------------------- NBONDS: found 9610 intra-atom interactions NBONDS: found 9599 intra-atom interactions NBONDS: found 9592 intra-atom interactions NBONDS: found 9571 intra-atom interactions NBONDS: found 9577 intra-atom interactions NBONDS: found 9603 intra-atom interactions NBONDS: found 9599 intra-atom interactions NBONDS: found 9609 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11738.607 E(kin)=6103.152 temperature=3024.368 | | Etotal =5635.456 grad(E)=85.115 E(BOND)=1601.719 E(ANGL)=2216.853 | | E(DIHE)=0.000 E(IMPR)=683.801 E(VDW )=263.668 E(CDIH)=141.050 | | E(NOE )=680.336 E(PLAN)=48.028 | ------------------------------------------------------------------------------- NBONDS: found 9582 intra-atom interactions NBONDS: found 9601 intra-atom interactions NBONDS: found 9605 intra-atom interactions NBONDS: found 9594 intra-atom interactions NBONDS: found 9633 intra-atom interactions NBONDS: found 9664 intra-atom interactions NBONDS: found 9672 intra-atom interactions NBONDS: found 9698 intra-atom interactions NBONDS: found 9661 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11873.631 E(kin)=5966.065 temperature=2956.436 | | Etotal =5907.567 grad(E)=89.273 E(BOND)=1655.791 E(ANGL)=2230.812 | | E(DIHE)=0.000 E(IMPR)=771.685 E(VDW )=278.387 E(CDIH)=111.865 | | E(NOE )=810.891 E(PLAN)=48.136 | ------------------------------------------------------------------------------- NBONDS: found 9651 intra-atom interactions NBONDS: found 9659 intra-atom interactions NBONDS: found 9612 intra-atom interactions NBONDS: found 9623 intra-atom interactions NBONDS: found 9589 intra-atom interactions NBONDS: found 9585 intra-atom interactions NBONDS: found 9595 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12009.625 E(kin)=5952.094 temperature=2949.513 | | Etotal =6057.531 grad(E)=90.705 E(BOND)=1922.147 E(ANGL)=2171.281 | | E(DIHE)=0.000 E(IMPR)=711.476 E(VDW )=281.445 E(CDIH)=181.092 | | E(NOE )=741.256 E(PLAN)=48.834 | ------------------------------------------------------------------------------- NBONDS: found 9592 intra-atom interactions NBONDS: found 9664 intra-atom interactions NBONDS: found 9661 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 0.4 dihe 0.4 impr 0.4 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> parameter nbonds nbxmod=-3 end end X-PLOR> dynamics verlet DYNAmics> nstep=$nstep2 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8404 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=16832.073 E(kin)=5875.327 temperature=2911.471 | | Etotal =10956.746 grad(E)=181.647 E(BOND)=3668.059 E(ANGL)=4800.390 | | E(DIHE)=0.000 E(IMPR)=1478.010 E(VDW )=33.144 E(CDIH)=191.667 | | E(NOE )=751.425 E(PLAN)=34.052 | ------------------------------------------------------------------------------- NBONDS: found 8390 intra-atom interactions NBONDS: found 8308 intra-atom interactions NBONDS: found 8267 intra-atom interactions NBONDS: found 8263 intra-atom interactions NBONDS: found 8270 intra-atom interactions NBONDS: found 8292 intra-atom interactions NBONDS: found 8294 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13027.637 E(kin)=6174.617 temperature=3059.782 | | Etotal =6853.019 grad(E)=134.635 E(BOND)=1985.561 E(ANGL)=3020.531 | | E(DIHE)=0.000 E(IMPR)=776.788 E(VDW )=30.772 E(CDIH)=241.388 | | E(NOE )=753.104 E(PLAN)=44.875 | ------------------------------------------------------------------------------- NBONDS: found 8238 intra-atom interactions NBONDS: found 8239 intra-atom interactions NBONDS: found 8257 intra-atom interactions NBONDS: found 8255 intra-atom interactions NBONDS: found 8328 intra-atom interactions NBONDS: found 8355 intra-atom interactions NBONDS: found 8300 intra-atom interactions NBONDS: found 8247 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12236.699 E(kin)=6404.326 temperature=3173.613 | | Etotal =5832.373 grad(E)=124.318 E(BOND)=1752.662 E(ANGL)=2555.059 | | E(DIHE)=0.000 E(IMPR)=679.090 E(VDW )=30.141 E(CDIH)=176.955 | | E(NOE )=585.247 E(PLAN)=53.218 | ------------------------------------------------------------------------------- NBONDS: found 8283 intra-atom interactions NBONDS: found 8267 intra-atom interactions NBONDS: found 8282 intra-atom interactions NBONDS: found 8310 intra-atom interactions NBONDS: found 8325 intra-atom interactions NBONDS: found 8325 intra-atom interactions NBONDS: found 8381 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12014.083 E(kin)=6194.050 temperature=3069.412 | | Etotal =5820.033 grad(E)=126.674 E(BOND)=1703.369 E(ANGL)=2528.866 | | E(DIHE)=0.000 E(IMPR)=645.809 E(VDW )=32.825 E(CDIH)=193.325 | | E(NOE )=677.157 E(PLAN)=38.683 | ------------------------------------------------------------------------------- NBONDS: found 8423 intra-atom interactions NBONDS: found 8464 intra-atom interactions NBONDS: found 8457 intra-atom interactions NBONDS: found 8475 intra-atom interactions NBONDS: found 8451 intra-atom interactions NBONDS: found 8499 intra-atom interactions NBONDS: found 8521 intra-atom interactions NBONDS: found 8615 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=11981.881 E(kin)=5887.725 temperature=2917.615 | | Etotal =6094.156 grad(E)=129.174 E(BOND)=1907.418 E(ANGL)=2630.374 | | E(DIHE)=0.000 E(IMPR)=704.082 E(VDW )=33.366 E(CDIH)=201.167 | | E(NOE )=595.982 E(PLAN)=21.766 | ------------------------------------------------------------------------------- NBONDS: found 8614 intra-atom interactions NBONDS: found 8649 intra-atom interactions NBONDS: found 8653 intra-atom interactions NBONDS: found 8694 intra-atom interactions NBONDS: found 8756 intra-atom interactions NBONDS: found 8835 intra-atom interactions NBONDS: found 8885 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=11905.253 E(kin)=6170.830 temperature=3057.906 | | Etotal =5734.422 grad(E)=125.113 E(BOND)=1762.462 E(ANGL)=2573.032 | | E(DIHE)=0.000 E(IMPR)=684.442 E(VDW )=41.289 E(CDIH)=183.048 | | E(NOE )=446.708 E(PLAN)=43.441 | ------------------------------------------------------------------------------- NBONDS: found 8957 intra-atom interactions NBONDS: found 8944 intra-atom interactions NBONDS: found 8940 intra-atom interactions NBONDS: found 9009 intra-atom interactions NBONDS: found 8984 intra-atom interactions NBONDS: found 8923 intra-atom interactions NBONDS: found 8876 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=11989.990 E(kin)=6174.879 temperature=3059.912 | | Etotal =5815.111 grad(E)=126.269 E(BOND)=1786.999 E(ANGL)=2471.167 | | E(DIHE)=0.000 E(IMPR)=675.299 E(VDW )=40.547 E(CDIH)=233.776 | | E(NOE )=569.707 E(PLAN)=37.616 | ------------------------------------------------------------------------------- NBONDS: found 8844 intra-atom interactions NBONDS: found 8842 intra-atom interactions NBONDS: found 8856 intra-atom interactions NBONDS: found 8839 intra-atom interactions NBONDS: found 8823 intra-atom interactions NBONDS: found 8781 intra-atom interactions NBONDS: found 8756 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12084.541 E(kin)=6002.807 temperature=2974.643 | | Etotal =6081.734 grad(E)=129.529 E(BOND)=1846.429 E(ANGL)=2604.736 | | E(DIHE)=0.000 E(IMPR)=708.075 E(VDW )=38.111 E(CDIH)=191.879 | | E(NOE )=666.986 E(PLAN)=25.517 | ------------------------------------------------------------------------------- NBONDS: found 8772 intra-atom interactions NBONDS: found 8791 intra-atom interactions NBONDS: found 8769 intra-atom interactions NBONDS: found 8728 intra-atom interactions NBONDS: found 8695 intra-atom interactions NBONDS: found 8626 intra-atom interactions NBONDS: found 8622 intra-atom interactions --------------- step= 800 at 1.60000 ps -------------------------------- | E(kin)+E(total)=11978.841 E(kin)=6006.152 temperature=2976.301 | | Etotal =5972.689 grad(E)=130.768 E(BOND)=1956.814 E(ANGL)=2508.809 | | E(DIHE)=0.000 E(IMPR)=711.246 E(VDW )=35.358 E(CDIH)=181.360 | | E(NOE )=557.945 E(PLAN)=21.157 | ------------------------------------------------------------------------------- NBONDS: found 8652 intra-atom interactions NBONDS: found 8657 intra-atom interactions NBONDS: found 8662 intra-atom interactions NBONDS: found 8678 intra-atom interactions NBONDS: found 8632 intra-atom interactions NBONDS: found 8678 intra-atom interactions NBONDS: found 8579 intra-atom interactions NBONDS: found 8503 intra-atom interactions --------------- step= 900 at 1.80000 ps -------------------------------- | E(kin)+E(total)=11995.582 E(kin)=6099.434 temperature=3022.526 | | Etotal =5896.149 grad(E)=127.954 E(BOND)=1871.415 E(ANGL)=2472.806 | | E(DIHE)=0.000 E(IMPR)=687.895 E(VDW )=32.709 E(CDIH)=165.093 | | E(NOE )=606.613 E(PLAN)=59.619 | ------------------------------------------------------------------------------- NBONDS: found 8489 intra-atom interactions NBONDS: found 8421 intra-atom interactions NBONDS: found 8444 intra-atom interactions NBONDS: found 8398 intra-atom interactions NBONDS: found 8409 intra-atom interactions NBONDS: found 8471 intra-atom interactions NBONDS: found 8483 intra-atom interactions --------------- step= 1000 at 2.00000 ps -------------------------------- | E(kin)+E(total)=12087.632 E(kin)=5796.892 temperature=2872.603 | | Etotal =6290.740 grad(E)=133.591 E(BOND)=1995.985 E(ANGL)=2642.433 | | E(DIHE)=0.000 E(IMPR)=724.376 E(VDW )=31.510 E(CDIH)=204.182 | | E(NOE )=672.229 E(PLAN)=20.025 | ------------------------------------------------------------------------------- NBONDS: found 8464 intra-atom interactions NBONDS: found 8488 intra-atom interactions NBONDS: found 8539 intra-atom interactions NBONDS: found 8565 intra-atom interactions NBONDS: found 8551 intra-atom interactions NBONDS: found 8563 intra-atom interactions NBONDS: found 8590 intra-atom interactions --------------- step= 1100 at 2.20000 ps -------------------------------- | E(kin)+E(total)=11845.589 E(kin)=6201.301 temperature=3073.005 | | Etotal =5644.288 grad(E)=131.197 E(BOND)=1883.841 E(ANGL)=2352.229 | | E(DIHE)=0.000 E(IMPR)=635.355 E(VDW )=31.655 E(CDIH)=145.779 | | E(NOE )=573.196 E(PLAN)=22.233 | ------------------------------------------------------------------------------- NBONDS: found 8616 intra-atom interactions NBONDS: found 8666 intra-atom interactions NBONDS: found 8727 intra-atom interactions NBONDS: found 8666 intra-atom interactions NBONDS: found 8656 intra-atom interactions NBONDS: found 8683 intra-atom interactions NBONDS: found 8673 intra-atom interactions --------------- step= 1200 at 2.40000 ps -------------------------------- | E(kin)+E(total)=11951.769 E(kin)=6179.060 temperature=3061.984 | | Etotal =5772.709 grad(E)=127.418 E(BOND)=1908.407 E(ANGL)=2412.266 | | E(DIHE)=0.000 E(IMPR)=654.517 E(VDW )=34.035 E(CDIH)=150.990 | | E(NOE )=583.661 E(PLAN)=28.833 | ------------------------------------------------------------------------------- NBONDS: found 8727 intra-atom interactions NBONDS: found 8707 intra-atom interactions NBONDS: found 8753 intra-atom interactions NBONDS: found 8712 intra-atom interactions NBONDS: found 8705 intra-atom interactions NBONDS: found 8642 intra-atom interactions --------------- step= 1300 at 2.60000 ps -------------------------------- | E(kin)+E(total)=11856.167 E(kin)=6284.292 temperature=3114.131 | | Etotal =5571.875 grad(E)=129.450 E(BOND)=1755.944 E(ANGL)=2438.621 | | E(DIHE)=0.000 E(IMPR)=709.318 E(VDW )=40.235 E(CDIH)=114.932 | | E(NOE )=484.635 E(PLAN)=28.190 | ------------------------------------------------------------------------------- NBONDS: found 8642 intra-atom interactions NBONDS: found 8664 intra-atom interactions NBONDS: found 8650 intra-atom interactions NBONDS: found 8682 intra-atom interactions NBONDS: found 8703 intra-atom interactions NBONDS: found 8734 intra-atom interactions NBONDS: found 8736 intra-atom interactions --------------- step= 1400 at 2.80000 ps -------------------------------- | E(kin)+E(total)=11826.874 E(kin)=5919.364 temperature=2933.293 | | Etotal =5907.510 grad(E)=130.565 E(BOND)=1795.185 E(ANGL)=2594.859 | | E(DIHE)=0.000 E(IMPR)=725.223 E(VDW )=48.083 E(CDIH)=125.695 | | E(NOE )=575.735 E(PLAN)=42.729 | ------------------------------------------------------------------------------- NBONDS: found 8677 intra-atom interactions NBONDS: found 8687 intra-atom interactions NBONDS: found 8699 intra-atom interactions NBONDS: found 8751 intra-atom interactions NBONDS: found 8773 intra-atom interactions NBONDS: found 8813 intra-atom interactions NBONDS: found 8822 intra-atom interactions --------------- step= 1500 at 3.00000 ps -------------------------------- | E(kin)+E(total)=11825.836 E(kin)=5885.044 temperature=2916.286 | | Etotal =5940.793 grad(E)=132.715 E(BOND)=1850.508 E(ANGL)=2387.369 | | E(DIHE)=0.000 E(IMPR)=774.996 E(VDW )=50.665 E(CDIH)=179.116 | | E(NOE )=643.624 E(PLAN)=54.514 | ------------------------------------------------------------------------------- NBONDS: found 8866 intra-atom interactions NBONDS: found 8916 intra-atom interactions NBONDS: found 8943 intra-atom interactions NBONDS: found 8966 intra-atom interactions NBONDS: found 8943 intra-atom interactions NBONDS: found 8942 intra-atom interactions --------------- step= 1600 at 3.20000 ps -------------------------------- | E(kin)+E(total)=11836.710 E(kin)=6074.122 temperature=3009.982 | | Etotal =5762.588 grad(E)=127.027 E(BOND)=1753.137 E(ANGL)=2448.608 | | E(DIHE)=0.000 E(IMPR)=693.072 E(VDW )=49.171 E(CDIH)=159.081 | | E(NOE )=606.401 E(PLAN)=53.119 | ------------------------------------------------------------------------------- NBONDS: found 8965 intra-atom interactions NBONDS: found 8914 intra-atom interactions NBONDS: found 8931 intra-atom interactions NBONDS: found 8966 intra-atom interactions NBONDS: found 8981 intra-atom interactions NBONDS: found 8987 intra-atom interactions NBONDS: found 8951 intra-atom interactions --------------- step= 1700 at 3.40000 ps -------------------------------- | E(kin)+E(total)=11918.358 E(kin)=6187.582 temperature=3066.207 | | Etotal =5730.776 grad(E)=128.698 E(BOND)=2012.898 E(ANGL)=2271.148 | | E(DIHE)=0.000 E(IMPR)=567.033 E(VDW )=45.608 E(CDIH)=136.534 | | E(NOE )=670.274 E(PLAN)=27.282 | ------------------------------------------------------------------------------- NBONDS: found 8962 intra-atom interactions NBONDS: found 9009 intra-atom interactions NBONDS: found 9073 intra-atom interactions NBONDS: found 9091 intra-atom interactions NBONDS: found 9115 intra-atom interactions NBONDS: found 9139 intra-atom interactions NBONDS: found 9161 intra-atom interactions --------------- step= 1800 at 3.60000 ps -------------------------------- | E(kin)+E(total)=12077.226 E(kin)=5936.855 temperature=2941.961 | | Etotal =6140.371 grad(E)=131.840 E(BOND)=1979.957 E(ANGL)=2581.687 | | E(DIHE)=0.000 E(IMPR)=699.366 E(VDW )=47.003 E(CDIH)=176.943 | | E(NOE )=621.384 E(PLAN)=34.032 | ------------------------------------------------------------------------------- NBONDS: found 9230 intra-atom interactions NBONDS: found 9196 intra-atom interactions NBONDS: found 9219 intra-atom interactions NBONDS: found 9196 intra-atom interactions NBONDS: found 9291 intra-atom interactions NBONDS: found 9249 intra-atom interactions NBONDS: found 9236 intra-atom interactions --------------- step= 1900 at 3.80000 ps -------------------------------- | E(kin)+E(total)=12047.969 E(kin)=6194.381 temperature=3069.576 | | Etotal =5853.587 grad(E)=129.047 E(BOND)=1931.580 E(ANGL)=2282.320 | | E(DIHE)=0.000 E(IMPR)=732.937 E(VDW )=50.525 E(CDIH)=154.065 | | E(NOE )=665.126 E(PLAN)=37.034 | ------------------------------------------------------------------------------- NBONDS: found 9259 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9367 intra-atom interactions NBONDS: found 9398 intra-atom interactions NBONDS: found 9411 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9412 intra-atom interactions --------------- step= 2000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=12122.297 E(kin)=5898.590 temperature=2922.999 | | Etotal =6223.708 grad(E)=132.704 E(BOND)=2072.495 E(ANGL)=2453.112 | | E(DIHE)=0.000 E(IMPR)=793.668 E(VDW )=49.650 E(CDIH)=154.857 | | E(NOE )=647.370 E(PLAN)=52.556 | ------------------------------------------------------------------------------- NBONDS: found 9448 intra-atom interactions NBONDS: found 9464 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9499 intra-atom interactions NBONDS: found 9542 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9604 intra-atom interactions --------------- step= 2100 at 4.20000 ps -------------------------------- | E(kin)+E(total)=11842.661 E(kin)=6075.041 temperature=3010.438 | | Etotal =5767.620 grad(E)=132.835 E(BOND)=1896.843 E(ANGL)=2306.931 | | E(DIHE)=0.000 E(IMPR)=777.508 E(VDW )=51.045 E(CDIH)=174.320 | | E(NOE )=521.255 E(PLAN)=39.717 | ------------------------------------------------------------------------------- NBONDS: found 9555 intra-atom interactions NBONDS: found 9587 intra-atom interactions NBONDS: found 9588 intra-atom interactions NBONDS: found 9545 intra-atom interactions NBONDS: found 9600 intra-atom interactions NBONDS: found 9686 intra-atom interactions NBONDS: found 9747 intra-atom interactions --------------- step= 2200 at 4.40000 ps -------------------------------- | E(kin)+E(total)=11936.051 E(kin)=6009.552 temperature=2977.985 | | Etotal =5926.499 grad(E)=132.532 E(BOND)=1990.382 E(ANGL)=2367.788 | | E(DIHE)=0.000 E(IMPR)=698.824 E(VDW )=48.225 E(CDIH)=191.307 | | E(NOE )=589.149 E(PLAN)=40.823 | ------------------------------------------------------------------------------- NBONDS: found 9685 intra-atom interactions NBONDS: found 9640 intra-atom interactions NBONDS: found 9612 intra-atom interactions NBONDS: found 9657 intra-atom interactions NBONDS: found 9656 intra-atom interactions NBONDS: found 9640 intra-atom interactions --------------- step= 2300 at 4.60000 ps -------------------------------- | E(kin)+E(total)=11960.748 E(kin)=6081.640 temperature=3013.708 | | Etotal =5879.108 grad(E)=134.981 E(BOND)=1882.203 E(ANGL)=2422.453 | | E(DIHE)=0.000 E(IMPR)=808.223 E(VDW )=46.997 E(CDIH)=150.955 | | E(NOE )=540.553 E(PLAN)=27.726 | ------------------------------------------------------------------------------- NBONDS: found 9653 intra-atom interactions NBONDS: found 9707 intra-atom interactions NBONDS: found 9718 intra-atom interactions NBONDS: found 9699 intra-atom interactions NBONDS: found 9677 intra-atom interactions NBONDS: found 9658 intra-atom interactions NBONDS: found 9731 intra-atom interactions --------------- step= 2400 at 4.80000 ps -------------------------------- | E(kin)+E(total)=11792.858 E(kin)=5862.869 temperature=2905.298 | | Etotal =5929.989 grad(E)=131.981 E(BOND)=2028.788 E(ANGL)=2350.563 | | E(DIHE)=0.000 E(IMPR)=704.178 E(VDW )=46.633 E(CDIH)=160.876 | | E(NOE )=618.594 E(PLAN)=20.357 | ------------------------------------------------------------------------------- NBONDS: found 9754 intra-atom interactions NBONDS: found 9656 intra-atom interactions NBONDS: found 9584 intra-atom interactions NBONDS: found 9574 intra-atom interactions NBONDS: found 9524 intra-atom interactions NBONDS: found 9463 intra-atom interactions NBONDS: found 9443 intra-atom interactions --------------- step= 2500 at 5.00000 ps -------------------------------- | E(kin)+E(total)=11793.601 E(kin)=5939.143 temperature=2943.095 | | Etotal =5854.458 grad(E)=132.601 E(BOND)=1843.990 E(ANGL)=2426.992 | | E(DIHE)=0.000 E(IMPR)=748.270 E(VDW )=42.806 E(CDIH)=154.857 | | E(NOE )=595.318 E(PLAN)=42.226 | ------------------------------------------------------------------------------- NBONDS: found 9402 intra-atom interactions NBONDS: found 9445 intra-atom interactions NBONDS: found 9436 intra-atom interactions NBONDS: found 9465 intra-atom interactions NBONDS: found 9410 intra-atom interactions NBONDS: found 9375 intra-atom interactions NBONDS: found 9382 intra-atom interactions --------------- step= 2600 at 5.20000 ps -------------------------------- | E(kin)+E(total)=11959.309 E(kin)=5779.239 temperature=2863.855 | | Etotal =6180.071 grad(E)=134.212 E(BOND)=2104.382 E(ANGL)=2488.062 | | E(DIHE)=0.000 E(IMPR)=714.302 E(VDW )=42.088 E(CDIH)=183.814 | | E(NOE )=626.488 E(PLAN)=20.935 | ------------------------------------------------------------------------------- NBONDS: found 9443 intra-atom interactions NBONDS: found 9548 intra-atom interactions NBONDS: found 9557 intra-atom interactions NBONDS: found 9578 intra-atom interactions NBONDS: found 9596 intra-atom interactions NBONDS: found 9638 intra-atom interactions --------------- step= 2700 at 5.40000 ps -------------------------------- | E(kin)+E(total)=12002.520 E(kin)=5875.166 temperature=2911.391 | | Etotal =6127.354 grad(E)=133.962 E(BOND)=1923.430 E(ANGL)=2582.107 | | E(DIHE)=0.000 E(IMPR)=704.210 E(VDW )=45.444 E(CDIH)=185.439 | | E(NOE )=635.498 E(PLAN)=51.227 | ------------------------------------------------------------------------------- NBONDS: found 9653 intra-atom interactions NBONDS: found 9737 intra-atom interactions NBONDS: found 9786 intra-atom interactions NBONDS: found 9840 intra-atom interactions NBONDS: found 9877 intra-atom interactions NBONDS: found 9941 intra-atom interactions NBONDS: found 10009 intra-atom interactions --------------- step= 2800 at 5.60000 ps -------------------------------- | E(kin)+E(total)=12026.217 E(kin)=5977.331 temperature=2962.019 | | Etotal =6048.885 grad(E)=132.041 E(BOND)=1879.488 E(ANGL)=2460.140 | | E(DIHE)=0.000 E(IMPR)=740.647 E(VDW )=49.085 E(CDIH)=198.581 | | E(NOE )=670.832 E(PLAN)=50.113 | ------------------------------------------------------------------------------- NBONDS: found 10082 intra-atom interactions NBONDS: found 10085 intra-atom interactions NBONDS: found 10097 intra-atom interactions NBONDS: found 10075 intra-atom interactions NBONDS: found 10110 intra-atom interactions NBONDS: found 10096 intra-atom interactions --------------- step= 2900 at 5.80000 ps -------------------------------- | E(kin)+E(total)=12052.602 E(kin)=5942.038 temperature=2944.530 | | Etotal =6110.564 grad(E)=136.559 E(BOND)=2004.795 E(ANGL)=2476.557 | | E(DIHE)=0.000 E(IMPR)=756.557 E(VDW )=52.602 E(CDIH)=179.134 | | E(NOE )=603.246 E(PLAN)=37.672 | ------------------------------------------------------------------------------- NBONDS: found 10076 intra-atom interactions NBONDS: found 10113 intra-atom interactions NBONDS: found 10205 intra-atom interactions NBONDS: found 10203 intra-atom interactions NBONDS: found 10185 intra-atom interactions NBONDS: found 10115 intra-atom interactions NBONDS: found 10079 intra-atom interactions --------------- step= 3000 at 6.00000 ps -------------------------------- | E(kin)+E(total)=12076.526 E(kin)=6222.483 temperature=3083.502 | | Etotal =5854.043 grad(E)=129.389 E(BOND)=1885.925 E(ANGL)=2368.861 | | E(DIHE)=0.000 E(IMPR)=716.804 E(VDW )=54.912 E(CDIH)=205.101 | | E(NOE )=600.310 E(PLAN)=22.130 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints inter (all) (all) weights * 1 dihe 1 impr 1 vdw 0.003 end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep1 time=$high_timestep iasvel=current firstt=$init_t DYNAmics> tcoup=true tbath=$init_t nprint=100 iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/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 10146 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19533.910 E(kin)=6222.483 temperature=3083.502 | | Etotal =13311.427 grad(E)=318.526 E(BOND)=4714.812 E(ANGL)=5922.152 | | E(DIHE)=0.000 E(IMPR)=1792.009 E(VDW )=54.912 E(CDIH)=205.101 | | E(NOE )=600.310 E(PLAN)=22.130 | ------------------------------------------------------------------------------- NBONDS: found 10245 intra-atom interactions NBONDS: found 10209 intra-atom interactions NBONDS: found 10192 intra-atom interactions NBONDS: found 10141 intra-atom interactions NBONDS: found 10152 intra-atom interactions NBONDS: found 10089 intra-atom interactions --------------- step= 100 at 0.20000 ps -------------------------------- | E(kin)+E(total)=13274.773 E(kin)=6243.923 temperature=3094.126 | | Etotal =7030.850 grad(E)=232.223 E(BOND)=2587.620 E(ANGL)=2885.474 | | E(DIHE)=0.000 E(IMPR)=827.968 E(VDW )=52.299 E(CDIH)=242.499 | | E(NOE )=402.331 E(PLAN)=32.659 | ------------------------------------------------------------------------------- NBONDS: found 10078 intra-atom interactions NBONDS: found 10095 intra-atom interactions NBONDS: found 10044 intra-atom interactions NBONDS: found 10022 intra-atom interactions NBONDS: found 9951 intra-atom interactions NBONDS: found 9969 intra-atom interactions NBONDS: found 9947 intra-atom interactions --------------- step= 200 at 0.40000 ps -------------------------------- | E(kin)+E(total)=12496.195 E(kin)=6059.179 temperature=3002.578 | | Etotal =6437.016 grad(E)=212.104 E(BOND)=2133.345 E(ANGL)=2829.552 | | E(DIHE)=0.000 E(IMPR)=759.999 E(VDW )=49.300 E(CDIH)=217.679 | | E(NOE )=413.814 E(PLAN)=33.326 | ------------------------------------------------------------------------------- NBONDS: found 9909 intra-atom interactions NBONDS: found 9838 intra-atom interactions NBONDS: found 9804 intra-atom interactions NBONDS: found 9839 intra-atom interactions NBONDS: found 9805 intra-atom interactions NBONDS: found 9801 intra-atom interactions --------------- step= 300 at 0.60000 ps -------------------------------- | E(kin)+E(total)=12325.247 E(kin)=6055.519 temperature=3000.764 | | Etotal =6269.729 grad(E)=215.301 E(BOND)=2243.364 E(ANGL)=2633.252 | | E(DIHE)=0.000 E(IMPR)=745.703 E(VDW )=50.715 E(CDIH)=201.648 | | E(NOE )=368.411 E(PLAN)=26.636 | ------------------------------------------------------------------------------- NBONDS: found 9825 intra-atom interactions NBONDS: found 9763 intra-atom interactions NBONDS: found 9810 intra-atom interactions NBONDS: found 9823 intra-atom interactions NBONDS: found 9834 intra-atom interactions NBONDS: found 9843 intra-atom interactions --------------- step= 400 at 0.80000 ps -------------------------------- | E(kin)+E(total)=12255.419 E(kin)=5950.608 temperature=2948.776 | | Etotal =6304.811 grad(E)=217.980 E(BOND)=2219.607 E(ANGL)=2681.423 | | E(DIHE)=0.000 E(IMPR)=757.335 E(VDW )=51.256 E(CDIH)=170.576 | | E(NOE )=398.553 E(PLAN)=26.059 | ------------------------------------------------------------------------------- NBONDS: found 9863 intra-atom interactions NBONDS: found 9752 intra-atom interactions NBONDS: found 9710 intra-atom interactions NBONDS: found 9670 intra-atom interactions NBONDS: found 9625 intra-atom interactions NBONDS: found 9662 intra-atom interactions --------------- step= 500 at 1.00000 ps -------------------------------- | E(kin)+E(total)=12265.766 E(kin)=5896.274 temperature=2921.852 | | Etotal =6369.491 grad(E)=217.221 E(BOND)=2222.370 E(ANGL)=2740.595 | | E(DIHE)=0.000 E(IMPR)=798.803 E(VDW )=49.651 E(CDIH)=179.898 | | E(NOE )=348.887 E(PLAN)=29.288 | ------------------------------------------------------------------------------- NBONDS: found 9672 intra-atom interactions NBONDS: found 9526 intra-atom interactions NBONDS: found 9547 intra-atom interactions NBONDS: found 9581 intra-atom interactions NBONDS: found 9556 intra-atom interactions NBONDS: found 9529 intra-atom interactions --------------- step= 600 at 1.20000 ps -------------------------------- | E(kin)+E(total)=12248.692 E(kin)=6059.954 temperature=3002.962 | | Etotal =6188.739 grad(E)=216.930 E(BOND)=2185.767 E(ANGL)=2599.255 | | E(DIHE)=0.000 E(IMPR)=763.922 E(VDW )=50.821 E(CDIH)=162.182 | | E(NOE )=397.630 E(PLAN)=29.163 | ------------------------------------------------------------------------------- NBONDS: found 9512 intra-atom interactions NBONDS: found 9441 intra-atom interactions NBONDS: found 9431 intra-atom interactions NBONDS: found 9534 intra-atom interactions NBONDS: found 9484 intra-atom interactions NBONDS: found 9482 intra-atom interactions --------------- step= 700 at 1.40000 ps -------------------------------- | E(kin)+E(total)=12148.060 E(kin)=6147.216 temperature=3046.204 | | Etotal =6000.844 grad(E)=212.146 E(BOND)=2098.773 E(ANGL)=2506.353 | | E(DIHE)=0.000 E(IMPR)=827.789 E(VDW )=47.792 E(CDIH)=157.503 | | E(NOE )=330.482 E(PLAN)=32.153 | ------------------------------------------------------------------------------- NBONDS: found 9514 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9545 intra-atom interactions CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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:17-Aug-96 17:21:55 created by user: X-PLOR>ATOM 1 P GUA 1 12.016 3.953 9.274 1.00 0.00 A X-PLOR>ATOM 2 O1P GUA 1 14.624 4.703 7.069 1.00 0.00 A X-PLOR>ATOM 3 O2P GUA 1 13.827 5.559 7.231 1.00 0.00 A X-PLOR>ATOM 4 O5' GUA 1 10.852 2.692 9.052 1.00 0.00 A X-PLOR>ATOM 5 H5T GUA 1 12.715 6.899 7.708 1.00 0.00 A X-PLOR>ATOM 6 O5T GUA 1 12.070 3.509 8.171 1.00 0.00 A X-PLOR>ATOM 7 C5' GUA 1 11.914 3.838 7.637 1.00 0.00 A X-PLOR>ATOM 8 H5' GUA 1 11.915 2.683 6.675 1.00 0.00 A X-PLOR>ATOM 9 H5'' GUA 1 10.229 4.434 6.830 1.00 0.00 A X-PLOR>ATOM 10 C4' GUA 1 11.578 5.288 5.274 1.00 0.00 A X-PLOR>ATOM 11 H4' GUA 1 10.715 4.266 7.045 1.00 0.00 A X-PLOR>ATOM 12 O4' GUA 1 12.125 3.345 4.448 1.00 0.00 A X-PLOR>ATOM 13 C1' GUA 1 10.471 4.119 5.025 1.00 0.00 A X-PLOR>ATOM 14 H1' GUA 1 10.942 3.140 5.305 1.00 0.00 A X-PLOR>ATOM 15 N9 GUA 1 12.714 2.240 4.045 1.00 0.00 A X-PLOR>ATOM 16 C4 GUA 1 12.241 3.291 3.429 1.00 0.00 A X-PLOR>ATOM 17 N3 GUA 1 12.034 1.842 3.280 1.00 0.00 A X-PLOR>ATOM 18 C2 GUA 1 11.651 2.974 2.494 1.00 0.00 A X-PLOR>ATOM 19 N2 GUA 1 11.004 3.550 1.704 1.00 0.00 A X-PLOR>ATOM 20 H21 GUA 1 11.204 0.619 3.282 1.00 0.00 A X-PLOR>ATOM 21 H22 GUA 1 11.338 3.469 1.418 1.00 0.00 A X-PLOR>ATOM 22 N1 GUA 1 10.987 4.441 0.845 1.00 0.00 A X-PLOR>ATOM 23 H1 GUA 1 9.055 4.518 1.947 1.00 0.00 A X-PLOR>ATOM 24 C6 GUA 1 11.594 3.910 1.478 1.00 0.00 A X-PLOR>ATOM 25 O6 GUA 1 10.970 3.890 0.659 1.00 0.00 A X-PLOR>ATOM 26 C5 GUA 1 12.958 3.790 1.566 1.00 0.00 A X-PLOR>ATOM 27 N7 GUA 1 12.988 3.176 3.829 1.00 0.00 A X-PLOR>ATOM 28 C8 GUA 1 11.739 5.033 2.830 1.00 0.00 A X-PLOR>ATOM 29 H8 GUA 1 11.962 5.133 3.051 1.00 0.00 A X-PLOR>ATOM 30 C2' GUA 1 10.189 4.665 4.904 1.00 0.00 A X-PLOR>ATOM 31 H2' GUA 1 9.889 3.790 4.342 1.00 0.00 A X-PLOR>ATOM 32 O2' GUA 1 9.404 1.963 6.753 1.00 0.00 A X-PLOR>ATOM 33 HO2' GUA 1 11.446 4.332 5.095 1.00 0.00 A X-PLOR>ATOM 34 C3' GUA 1 10.908 3.923 5.479 1.00 0.00 A X-PLOR>ATOM 35 H3' GUA 1 9.466 3.716 6.082 1.00 0.00 A X-PLOR>ATOM 36 O3' GUA 1 10.338 4.771 5.286 1.00 0.00 A X-PLOR>ATOM 37 P GUA 2 11.409 1.863 7.850 1.00 0.00 A X-PLOR>ATOM 38 O1P GUA 2 11.635 -0.013 7.383 1.00 0.00 A X-PLOR>ATOM 39 O2P GUA 2 11.993 0.200 7.384 1.00 0.00 A X-PLOR>ATOM 40 O5' GUA 2 9.718 2.277 6.491 1.00 0.00 A X-PLOR>ATOM 41 C5' GUA 2 9.702 0.604 7.216 1.00 0.00 A X-PLOR>ATOM 42 H5' GUA 2 10.447 1.801 5.881 1.00 0.00 A X-PLOR>ATOM 43 H5'' GUA 2 8.380 0.966 7.097 1.00 0.00 A X-PLOR>ATOM 44 C4' GUA 2 9.651 1.431 5.611 1.00 0.00 A X-PLOR>ATOM 45 H4' GUA 2 10.099 0.400 5.719 1.00 0.00 A X-PLOR>ATOM 46 O4' GUA 2 9.931 0.229 4.537 1.00 0.00 A X-PLOR>ATOM 47 C1' GUA 2 8.779 1.101 5.729 1.00 0.00 A X-PLOR>ATOM 48 H1' GUA 2 9.613 0.139 4.615 1.00 0.00 A X-PLOR>ATOM 49 N9 GUA 2 9.625 1.540 5.074 1.00 0.00 A X-PLOR>ATOM 50 C4 GUA 2 10.052 3.717 2.719 1.00 0.00 A X-PLOR>ATOM 51 N3 GUA 2 10.124 0.537 2.539 1.00 0.00 A X-PLOR>ATOM 52 C2 GUA 2 9.409 1.545 2.914 1.00 0.00 A X-PLOR>ATOM 53 N2 GUA 2 8.777 2.239 1.603 1.00 0.00 A X-PLOR>ATOM 54 H21 GUA 2 9.463 -0.873 2.102 1.00 0.00 A X-PLOR>ATOM 55 H22 GUA 2 9.376 1.089 0.283 1.00 0.00 A X-PLOR>ATOM 56 N1 GUA 2 8.626 2.519 1.735 1.00 0.00 A X-PLOR>ATOM 57 H1 GUA 2 8.138 1.673 0.705 1.00 0.00 A X-PLOR>ATOM 58 C6 GUA 2 9.269 1.787 2.956 1.00 0.00 A X-PLOR>ATOM 59 O6 GUA 2 8.383 3.369 1.770 1.00 0.00 A X-PLOR>ATOM 60 C5 GUA 2 9.090 2.767 4.646 1.00 0.00 A X-PLOR>ATOM 61 N7 GUA 2 8.423 2.937 5.031 1.00 0.00 A X-PLOR>ATOM 62 C8 GUA 2 9.955 2.304 4.436 1.00 0.00 A X-PLOR>ATOM 63 H8 GUA 2 9.199 1.670 3.885 1.00 0.00 A X-PLOR>ATOM 64 C2' GUA 2 7.727 1.151 6.077 1.00 0.00 A X-PLOR>ATOM 65 H2' GUA 2 8.648 -0.612 3.775 1.00 0.00 A X-PLOR>ATOM 66 O2' GUA 2 8.779 -1.353 5.409 1.00 0.00 A X-PLOR>ATOM 67 HO2' GUA 2 9.075 -1.173 5.548 1.00 0.00 A X-PLOR>ATOM 68 C3' GUA 2 8.586 -0.968 5.592 1.00 0.00 A X-PLOR>ATOM 69 H3' GUA 2 8.696 0.970 4.729 1.00 0.00 A X-PLOR>ATOM 70 O3' GUA 2 8.431 -0.681 5.169 1.00 0.00 A X-PLOR>ATOM 71 P CYT 3 7.530 0.481 7.237 1.00 0.00 A X-PLOR>ATOM 72 O1P CYT 3 8.851 -1.041 7.613 1.00 0.00 A X-PLOR>ATOM 73 O2P CYT 3 10.270 -1.982 6.472 1.00 0.00 A X-PLOR>ATOM 74 O5' CYT 3 7.853 -2.539 6.296 1.00 0.00 A X-PLOR>ATOM 75 C5' CYT 3 8.001 -2.441 5.229 1.00 0.00 A X-PLOR>ATOM 76 H5' CYT 3 7.921 -1.602 5.892 1.00 0.00 A X-PLOR>ATOM 77 H5'' CYT 3 9.364 -3.585 4.958 1.00 0.00 A X-PLOR>ATOM 78 C4' CYT 3 7.987 -2.959 4.633 1.00 0.00 A X-PLOR>ATOM 79 H4' CYT 3 7.136 -3.028 4.558 1.00 0.00 A X-PLOR>ATOM 80 O4' CYT 3 7.977 -3.191 4.314 1.00 0.00 A X-PLOR>ATOM 81 C1' CYT 3 8.161 -2.428 3.746 1.00 0.00 A X-PLOR>ATOM 82 H1' CYT 3 8.083 -1.623 3.404 1.00 0.00 A X-PLOR>ATOM 83 N1 CYT 3 6.746 -0.708 4.340 1.00 0.00 A X-PLOR>ATOM 84 C6 CYT 3 7.093 -0.403 4.690 1.00 0.00 A X-PLOR>ATOM 85 H6 CYT 3 7.481 -0.616 4.082 1.00 0.00 A X-PLOR>ATOM 86 C2 CYT 3 7.255 0.689 3.638 1.00 0.00 A X-PLOR>ATOM 87 O2 CYT 3 8.460 -0.101 2.006 1.00 0.00 A X-PLOR>ATOM 88 N3 CYT 3 7.435 1.176 2.842 1.00 0.00 A X-PLOR>ATOM 89 C4 CYT 3 6.847 2.507 2.537 1.00 0.00 A X-PLOR>ATOM 90 N4 CYT 3 6.333 2.282 1.212 1.00 0.00 A X-PLOR>ATOM 91 H41 CYT 3 5.651 1.552 2.789 1.00 0.00 A X-PLOR>ATOM 92 H42 CYT 3 5.978 2.014 0.701 1.00 0.00 A X-PLOR>ATOM 93 C5 CYT 3 6.090 1.611 3.618 1.00 0.00 A X-PLOR>ATOM 94 H5 CYT 3 7.153 1.907 3.183 1.00 0.00 A X-PLOR>ATOM 95 C2' CYT 3 7.697 -3.315 3.919 1.00 0.00 A X-PLOR>ATOM 96 H2' CYT 3 5.265 -1.655 4.263 1.00 0.00 A X-PLOR>ATOM 97 O2' CYT 3 8.134 -3.181 2.957 1.00 0.00 A X-PLOR>ATOM 98 HO2' CYT 3 7.311 -1.897 4.785 1.00 0.00 A X-PLOR>ATOM 99 C3' CYT 3 7.690 -2.961 4.964 1.00 0.00 A X-PLOR>ATOM 100 H3' CYT 3 6.371 -1.876 4.872 1.00 0.00 A X-PLOR>ATOM 101 O3' CYT 3 8.039 -3.001 4.734 1.00 0.00 A X-PLOR>ATOM 102 P ADE 4 6.741 -5.313 5.816 1.00 0.00 A X-PLOR>ATOM 103 O1P ADE 4 6.724 -4.965 5.083 1.00 0.00 A X-PLOR>ATOM 104 O2P ADE 4 8.302 -5.808 5.332 1.00 0.00 A X-PLOR>ATOM 105 O5' ADE 4 5.770 -4.464 5.084 1.00 0.00 A X-PLOR>ATOM 106 C5' ADE 4 6.318 -4.645 3.706 1.00 0.00 A X-PLOR>ATOM 107 H5' ADE 4 6.277 -2.896 4.826 1.00 0.00 A X-PLOR>ATOM 108 H5'' ADE 4 6.181 -5.075 4.193 1.00 0.00 A X-PLOR>ATOM 109 C4' ADE 4 4.778 -3.424 4.475 1.00 0.00 A X-PLOR>ATOM 110 H4' ADE 4 6.270 -5.244 2.647 1.00 0.00 A X-PLOR>ATOM 111 O4' ADE 4 5.350 -3.305 1.934 1.00 0.00 A X-PLOR>ATOM 112 C1' ADE 4 5.308 -3.306 2.359 1.00 0.00 A X-PLOR>ATOM 113 H1' ADE 4 5.170 -3.801 2.182 1.00 0.00 A X-PLOR>ATOM 114 N9 ADE 4 4.665 -2.050 2.989 1.00 0.00 A X-PLOR>ATOM 115 C4 ADE 4 5.881 -2.724 0.894 1.00 0.00 A X-PLOR>ATOM 116 N3 ADE 4 4.897 -3.110 0.870 1.00 0.00 A X-PLOR>ATOM 117 C2 ADE 4 4.442 -2.823 0.642 1.00 0.00 A X-PLOR>ATOM 118 H2 ADE 4 3.834 -1.931 1.027 1.00 0.00 A X-PLOR>ATOM 119 N1 ADE 4 3.999 -0.263 1.036 1.00 0.00 A X-PLOR>ATOM 120 C6 ADE 4 5.104 0.136 0.987 1.00 0.00 A X-PLOR>ATOM 121 N6 ADE 4 4.496 1.073 0.040 1.00 0.00 A X-PLOR>ATOM 122 H61 ADE 4 4.166 1.022 1.077 1.00 0.00 A X-PLOR>ATOM 123 H62 ADE 4 4.172 1.673 0.184 1.00 0.00 A X-PLOR>ATOM 124 C5 ADE 4 4.997 -0.526 1.184 1.00 0.00 A X-PLOR>ATOM 125 N7 ADE 4 4.664 -1.587 3.360 1.00 0.00 A X-PLOR>ATOM 126 C8 ADE 4 4.441 -1.675 3.787 1.00 0.00 A X-PLOR>ATOM 127 H8 ADE 4 5.343 -2.209 2.169 1.00 0.00 A X-PLOR>ATOM 128 C2' ADE 4 4.818 -4.385 2.589 1.00 0.00 A X-PLOR>ATOM 129 H2' ADE 4 3.644 -3.819 2.721 1.00 0.00 A X-PLOR>ATOM 130 O2' ADE 4 5.048 -4.463 2.039 1.00 0.00 A X-PLOR>ATOM 131 HO2' ADE 4 5.859 -4.680 0.938 1.00 0.00 A X-PLOR>ATOM 132 C3' ADE 4 4.768 -4.936 3.392 1.00 0.00 A X-PLOR>ATOM 133 H3' ADE 4 4.235 -3.280 2.959 1.00 0.00 A X-PLOR>ATOM 134 O3' ADE 4 4.282 -5.020 3.084 1.00 0.00 A X-PLOR>ATOM 135 P GUA 5 4.756 -7.152 2.583 1.00 0.00 A X-PLOR>ATOM 136 O1P GUA 5 5.323 -7.502 3.089 1.00 0.00 A X-PLOR>ATOM 137 O2P GUA 5 5.422 -6.945 2.825 1.00 0.00 A X-PLOR>ATOM 138 O5' GUA 5 2.999 -5.789 2.893 1.00 0.00 A X-PLOR>ATOM 139 C5' GUA 5 4.469 -5.921 1.692 1.00 0.00 A X-PLOR>ATOM 140 H5' GUA 5 4.570 -5.845 1.324 1.00 0.00 A X-PLOR>ATOM 141 H5'' GUA 5 2.840 -6.289 2.245 1.00 0.00 A X-PLOR>ATOM 142 C4' GUA 5 2.360 -6.222 1.510 1.00 0.00 A X-PLOR>ATOM 143 H4' GUA 5 2.537 -6.082 1.550 1.00 0.00 A X-PLOR>ATOM 144 O4' GUA 5 2.110 -4.810 0.552 1.00 0.00 A X-PLOR>ATOM 145 C1' GUA 5 2.617 -5.678 0.015 1.00 0.00 A X-PLOR>ATOM 146 H1' GUA 5 2.668 -4.046 -0.062 1.00 0.00 A X-PLOR>ATOM 147 N9 GUA 5 2.541 -5.220 -0.082 1.00 0.00 A X-PLOR>ATOM 148 C4 GUA 5 2.931 -4.260 -1.518 1.00 0.00 A X-PLOR>ATOM 149 N3 GUA 5 3.222 -3.319 -0.630 1.00 0.00 A X-PLOR>ATOM 150 C2 GUA 5 2.100 -2.029 -0.715 1.00 0.00 A X-PLOR>ATOM 151 N2 GUA 5 2.177 -3.396 -3.126 1.00 0.00 A X-PLOR>ATOM 152 H21 GUA 5 1.492 -2.811 -1.740 1.00 0.00 A X-PLOR>ATOM 153 H22 GUA 5 2.180 -1.111 -1.358 1.00 0.00 A X-PLOR>ATOM 154 N1 GUA 5 2.701 -1.126 0.114 1.00 0.00 A X-PLOR>ATOM 155 H1 GUA 5 2.095 -0.435 -1.163 1.00 0.00 A X-PLOR>ATOM 156 C6 GUA 5 1.728 -0.127 1.724 1.00 0.00 A X-PLOR>ATOM 157 O6 GUA 5 1.835 1.488 1.520 1.00 0.00 A X-PLOR>ATOM 158 C5 GUA 5 2.974 -3.565 -0.577 1.00 0.00 A X-PLOR>ATOM 159 N7 GUA 5 3.232 -3.374 1.388 1.00 0.00 A X-PLOR>ATOM 160 C8 GUA 5 2.741 -3.884 1.377 1.00 0.00 A X-PLOR>ATOM 161 H8 GUA 5 2.644 -3.262 2.010 1.00 0.00 A X-PLOR>ATOM 162 C2' GUA 5 2.038 -6.150 0.026 1.00 0.00 A X-PLOR>ATOM 163 H2' GUA 5 0.258 -3.759 1.347 1.00 0.00 A X-PLOR>ATOM 164 O2' GUA 5 2.571 -5.586 -0.218 1.00 0.00 A X-PLOR>ATOM 165 HO2' GUA 5 2.608 -5.609 -1.255 1.00 0.00 A X-PLOR>ATOM 166 C3' GUA 5 2.076 -6.134 1.276 1.00 0.00 A X-PLOR>ATOM 167 H3' GUA 5 1.765 -4.576 1.729 1.00 0.00 A X-PLOR>ATOM 168 O3' GUA 5 1.714 -6.225 1.809 1.00 0.00 A X-PLOR>ATOM 169 P GUA 6 1.039 -7.168 1.862 1.00 0.00 A X-PLOR>ATOM 170 O1P GUA 6 1.769 -7.889 -0.710 1.00 0.00 A X-PLOR>ATOM 171 O2P GUA 6 1.347 -8.027 0.921 1.00 0.00 A X-PLOR>ATOM 172 O5' GUA 6 0.460 -6.530 0.994 1.00 0.00 A X-PLOR>ATOM 173 C5' GUA 6 0.740 -6.623 0.335 1.00 0.00 A X-PLOR>ATOM 174 H5' GUA 6 0.929 -5.651 -0.462 1.00 0.00 A X-PLOR>ATOM 175 H5'' GUA 6 0.159 -6.939 0.269 1.00 0.00 A X-PLOR>ATOM 176 C4' GUA 6 -0.263 -5.952 -0.099 1.00 0.00 A X-PLOR>ATOM 177 H4' GUA 6 -0.897 -5.156 -1.068 1.00 0.00 A X-PLOR>ATOM 178 O4' GUA 6 0.295 -4.811 -1.965 1.00 0.00 A X-PLOR>ATOM 179 C1' GUA 6 -0.160 -4.593 -0.762 1.00 0.00 A X-PLOR>ATOM 180 H1' GUA 6 0.047 -4.416 -0.767 1.00 0.00 A X-PLOR>ATOM 181 N9 GUA 6 -0.359 -3.442 0.294 1.00 0.00 A X-PLOR>ATOM 182 C4 GUA 6 0.151 -4.391 -2.851 1.00 0.00 A X-PLOR>ATOM 183 N3 GUA 6 -0.403 -2.052 -1.385 1.00 0.00 A X-PLOR>ATOM 184 C2 GUA 6 -0.995 -1.347 -0.380 1.00 0.00 A X-PLOR>ATOM 185 N2 GUA 6 -1.062 -1.643 -3.591 1.00 0.00 A X-PLOR>ATOM 186 H21 GUA 6 -0.690 -1.749 -2.693 1.00 0.00 A X-PLOR>ATOM 187 H22 GUA 6 -1.216 -1.858 -2.503 1.00 0.00 A X-PLOR>ATOM 188 N1 GUA 6 -0.014 -0.571 -1.046 1.00 0.00 A X-PLOR>ATOM 189 H1 GUA 6 -0.456 -0.203 -1.058 1.00 0.00 A X-PLOR>ATOM 190 C6 GUA 6 0.030 -0.162 1.121 1.00 0.00 A X-PLOR>ATOM 191 O6 GUA 6 -1.160 -0.032 1.198 1.00 0.00 A X-PLOR>ATOM 192 C5 GUA 6 -0.495 -3.319 -3.587 1.00 0.00 A X-PLOR>ATOM 193 N7 GUA 6 -0.320 -3.101 0.832 1.00 0.00 A X-PLOR>ATOM 194 C8 GUA 6 0.133 -4.538 -1.036 1.00 0.00 A X-PLOR>ATOM 195 H8 GUA 6 0.420 -4.531 0.702 1.00 0.00 A X-PLOR>ATOM 196 C2' GUA 6 -1.004 -4.661 -1.923 1.00 0.00 A X-PLOR>ATOM 197 H2' GUA 6 -1.605 -4.224 -0.966 1.00 0.00 A X-PLOR>ATOM 198 O2' GUA 6 -1.476 -5.149 -2.232 1.00 0.00 A X-PLOR>ATOM 199 HO2' GUA 6 -0.780 -5.281 -1.637 1.00 0.00 A X-PLOR>ATOM 200 C3' GUA 6 -0.207 -6.042 -1.864 1.00 0.00 A X-PLOR>ATOM 201 H3' GUA 6 -0.924 -5.777 -0.996 1.00 0.00 A X-PLOR>ATOM 202 O3' GUA 6 -1.057 -6.037 -2.400 1.00 0.00 A X-PLOR>ATOM 203 P GUA 7 -1.529 -6.967 -3.225 1.00 0.00 A X-PLOR>ATOM 204 O1P GUA 7 -1.509 -8.283 -0.548 1.00 0.00 A X-PLOR>ATOM 205 O2P GUA 7 -1.887 -7.916 -2.962 1.00 0.00 A X-PLOR>ATOM 206 O5' GUA 7 -2.530 -6.760 -1.988 1.00 0.00 A X-PLOR>ATOM 207 C5' GUA 7 -1.816 -6.040 -2.440 1.00 0.00 A X-PLOR>ATOM 208 H5' GUA 7 -1.635 -5.987 -1.671 1.00 0.00 A X-PLOR>ATOM 209 H5'' GUA 7 -2.993 -5.205 -2.339 1.00 0.00 A X-PLOR>ATOM 210 C4' GUA 7 -3.184 -5.673 -2.912 1.00 0.00 A X-PLOR>ATOM 211 H4' GUA 7 -3.014 -5.527 -3.915 1.00 0.00 A X-PLOR>ATOM 212 O4' GUA 7 -3.085 -3.720 -2.784 1.00 0.00 A X-PLOR>ATOM 213 C1' GUA 7 -3.153 -3.422 -2.803 1.00 0.00 A X-PLOR>ATOM 214 H1' GUA 7 -2.025 -3.065 -3.549 1.00 0.00 A X-PLOR>ATOM 215 N9 GUA 7 -2.935 -3.517 -3.720 1.00 0.00 A X-PLOR>ATOM 216 C4 GUA 7 -2.829 -2.540 -4.397 1.00 0.00 A X-PLOR>ATOM 217 N3 GUA 7 -3.132 -1.163 -3.569 1.00 0.00 A X-PLOR>ATOM 218 C2 GUA 7 -3.172 -0.482 -3.785 1.00 0.00 A X-PLOR>ATOM 219 N2 GUA 7 -3.172 -0.462 -4.247 1.00 0.00 A X-PLOR>ATOM 220 H21 GUA 7 -2.873 0.004 -4.215 1.00 0.00 A X-PLOR>ATOM 221 H22 GUA 7 -2.865 0.546 -2.952 1.00 0.00 A X-PLOR>ATOM 222 N1 GUA 7 -2.125 0.753 -2.192 1.00 0.00 A X-PLOR>ATOM 223 H1 GUA 7 -1.923 0.618 -0.663 1.00 0.00 A X-PLOR>ATOM 224 C6 GUA 7 -3.205 -0.896 0.337 1.00 0.00 A X-PLOR>ATOM 225 O6 GUA 7 -2.317 0.074 0.486 1.00 0.00 A X-PLOR>ATOM 226 C5 GUA 7 -3.111 -2.121 -0.887 1.00 0.00 A X-PLOR>ATOM 227 N7 GUA 7 -2.730 -2.272 -0.688 1.00 0.00 A X-PLOR>ATOM 228 C8 GUA 7 -2.451 -3.899 -2.222 1.00 0.00 A X-PLOR>ATOM 229 H8 GUA 7 -2.194 -3.313 -1.578 1.00 0.00 A X-PLOR>ATOM 230 C2' GUA 7 -3.440 -4.471 -2.853 1.00 0.00 A X-PLOR>ATOM 231 H2' GUA 7 -3.509 -3.878 -1.813 1.00 0.00 A X-PLOR>ATOM 232 O2' GUA 7 -4.154 -3.496 -4.097 1.00 0.00 A X-PLOR>ATOM 233 HO2' GUA 7 -2.847 -4.917 -4.196 1.00 0.00 A X-PLOR>ATOM 234 C3' GUA 7 -3.919 -4.428 -2.975 1.00 0.00 A X-PLOR>ATOM 235 H3' GUA 7 -3.140 -4.833 -0.149 1.00 0.00 A X-PLOR>ATOM 236 O3' GUA 7 -4.363 -5.617 -1.947 1.00 0.00 A X-PLOR>ATOM 237 P CYT 8 -4.999 -5.566 -4.573 1.00 0.00 A X-PLOR>ATOM 238 O1P CYT 8 -5.318 -6.975 -4.104 1.00 0.00 A X-PLOR>ATOM 239 O2P CYT 8 -4.864 -6.840 -3.983 1.00 0.00 A X-PLOR>ATOM 240 O5' CYT 8 -5.853 -5.577 -1.108 1.00 0.00 A X-PLOR>ATOM 241 C5' CYT 8 -5.764 -7.014 -1.631 1.00 0.00 A X-PLOR>ATOM 242 H5' CYT 8 -6.605 -7.024 -1.079 1.00 0.00 A X-PLOR>ATOM 243 H5'' CYT 8 -5.936 -6.414 -2.541 1.00 0.00 A X-PLOR>ATOM 244 C4' CYT 8 -7.706 -6.190 -3.344 1.00 0.00 A X-PLOR>ATOM 245 H4' CYT 8 -7.294 -5.893 -2.801 1.00 0.00 A X-PLOR>ATOM 246 O4' CYT 8 -7.210 -5.245 -1.493 1.00 0.00 A X-PLOR>ATOM 247 C1' CYT 8 -7.243 -4.200 -1.410 1.00 0.00 A X-PLOR>ATOM 248 H1' CYT 8 -7.225 -4.933 -0.175 1.00 0.00 A X-PLOR>ATOM 249 N1 CYT 8 -5.699 -5.554 -1.895 1.00 0.00 A X-PLOR>ATOM 250 C6 CYT 8 -4.926 -5.472 0.991 1.00 0.00 A X-PLOR>ATOM 251 H6 CYT 8 -4.604 -4.537 -0.930 1.00 0.00 A X-PLOR>ATOM 252 C2 CYT 8 -5.895 -6.730 -1.495 1.00 0.00 A X-PLOR>ATOM 253 O2 CYT 8 -6.465 -5.726 -3.242 1.00 0.00 A X-PLOR>ATOM 254 N3 CYT 8 -5.448 -6.309 -1.343 1.00 0.00 A X-PLOR>ATOM 255 C4 CYT 8 -4.804 -6.416 -0.543 1.00 0.00 A X-PLOR>ATOM 256 N4 CYT 8 -5.847 -5.308 -4.799 1.00 0.00 A X-PLOR>ATOM 257 H41 CYT 8 -5.276 -6.989 0.587 1.00 0.00 A X-PLOR>ATOM 258 H42 CYT 8 -5.899 -6.510 -4.153 1.00 0.00 A X-PLOR>ATOM 259 C5 CYT 8 -4.677 -5.567 -0.173 1.00 0.00 A X-PLOR>ATOM 260 H5 CYT 8 -4.103 -3.840 0.295 1.00 0.00 A X-PLOR>ATOM 261 C2' CYT 8 -7.677 -4.733 -2.594 1.00 0.00 A X-PLOR>ATOM 262 H2' CYT 8 -7.437 -4.597 0.026 1.00 0.00 A X-PLOR>ATOM 263 O2' CYT 8 -6.614 -4.594 3.226 1.00 0.00 A X-PLOR>ATOM 264 HO2' CYT 8 -7.920 -5.393 0.095 1.00 0.00 A X-PLOR>ATOM 265 C3' CYT 8 -7.750 -5.366 -1.487 1.00 0.00 A X-PLOR>ATOM 266 H3' CYT 8 -7.108 -5.283 -1.643 1.00 0.00 A X-PLOR>ATOM 267 O3' CYT 8 -6.809 -6.422 0.381 1.00 0.00 A X-PLOR>ATOM 268 P URI 9 -8.672 -6.548 0.580 1.00 0.00 A X-PLOR>ATOM 269 O1P URI 9 -7.850 -8.197 1.322 1.00 0.00 A X-PLOR>ATOM 270 O2P URI 9 -8.807 -6.941 -0.107 1.00 0.00 A X-PLOR>ATOM 271 O5' URI 9 -7.937 -6.013 1.808 1.00 0.00 A X-PLOR>ATOM 272 C5' URI 9 -10.354 -5.830 -1.080 1.00 0.00 A X-PLOR>ATOM 273 H5' URI 9 -10.045 -6.534 0.054 1.00 0.00 A X-PLOR>ATOM 274 H5'' URI 9 -9.184 -6.043 2.287 1.00 0.00 A X-PLOR>ATOM 275 C4' URI 9 -11.240 -5.157 0.858 1.00 0.00 A X-PLOR>ATOM 276 H4' URI 9 -10.972 -4.696 1.721 1.00 0.00 A X-PLOR>ATOM 277 O4' URI 9 -10.564 -4.572 1.759 1.00 0.00 A X-PLOR>ATOM 278 C1' URI 9 -10.583 -3.532 1.173 1.00 0.00 A X-PLOR>ATOM 279 H1' URI 9 -10.274 -2.394 0.886 1.00 0.00 A X-PLOR>ATOM 280 N1 URI 9 -10.457 -5.071 -0.936 1.00 0.00 A X-PLOR>ATOM 281 C6 URI 9 -8.546 -4.908 0.001 1.00 0.00 A X-PLOR>ATOM 282 H6 URI 9 -8.018 -5.171 3.003 1.00 0.00 A X-PLOR>ATOM 283 C2 URI 9 -10.275 -5.305 -2.366 1.00 0.00 A X-PLOR>ATOM 284 O2 URI 9 -9.671 -5.778 0.850 1.00 0.00 A X-PLOR>ATOM 285 N3 URI 9 -8.745 -4.798 3.526 1.00 0.00 A X-PLOR>ATOM 286 H3 URI 9 -10.480 -6.328 -0.866 1.00 0.00 A X-PLOR>ATOM 287 C4 URI 9 -8.253 -5.772 2.394 1.00 0.00 A X-PLOR>ATOM 288 O4 URI 9 -8.695 -5.828 -2.728 1.00 0.00 A X-PLOR>ATOM 289 C5 URI 9 -8.128 -4.878 1.898 1.00 0.00 A X-PLOR>ATOM 290 H5 URI 9 -7.687 -5.072 1.353 1.00 0.00 A X-PLOR>ATOM 291 C2' URI 9 -11.586 -4.001 1.175 1.00 0.00 A X-PLOR>ATOM 292 H2' URI 9 -10.514 -3.404 2.968 1.00 0.00 A X-PLOR>ATOM 293 O2' URI 9 -10.167 -3.995 2.814 1.00 0.00 A X-PLOR>ATOM 294 HO2' URI 9 -10.135 -4.827 4.532 1.00 0.00 A X-PLOR>ATOM 295 C3' URI 9 -10.880 -4.155 1.029 1.00 0.00 A X-PLOR>ATOM 296 H3' URI 9 -10.234 -5.270 2.814 1.00 0.00 A X-PLOR>ATOM 297 O3' URI 9 -11.825 -4.369 0.048 1.00 0.00 A X-PLOR>ATOM 298 P CYT 10 -11.125 -5.464 4.337 1.00 0.00 A X-PLOR>ATOM 299 O1P CYT 10 -13.231 -6.440 1.954 1.00 0.00 A X-PLOR>ATOM 300 O2P CYT 10 -11.453 -5.970 4.609 1.00 0.00 A X-PLOR>ATOM 301 O5' CYT 10 -13.197 -4.257 2.173 1.00 0.00 A X-PLOR>ATOM 302 C5' CYT 10 -14.740 -5.033 0.357 1.00 0.00 A X-PLOR>ATOM 303 H5' CYT 10 -13.372 -5.028 3.436 1.00 0.00 A X-PLOR>ATOM 304 H5'' CYT 10 -14.087 -4.748 1.581 1.00 0.00 A X-PLOR>ATOM 305 C4' CYT 10 -13.927 -2.923 4.484 1.00 0.00 A X-PLOR>ATOM 306 H4' CYT 10 -15.024 -2.819 1.433 1.00 0.00 A X-PLOR>ATOM 307 O4' CYT 10 -13.983 -3.172 1.332 1.00 0.00 A X-PLOR>ATOM 308 C1' CYT 10 -14.686 -3.216 3.691 1.00 0.00 A X-PLOR>ATOM 309 H1' CYT 10 -14.606 -1.682 -0.821 1.00 0.00 A X-PLOR>ATOM 310 N1 CYT 10 -13.397 -3.112 5.723 1.00 0.00 A X-PLOR>ATOM 311 C6 CYT 10 -14.168 -3.840 -0.632 1.00 0.00 A X-PLOR>ATOM 312 H6 CYT 10 -14.145 -3.072 1.824 1.00 0.00 A X-PLOR>ATOM 313 C2 CYT 10 -14.652 -3.239 5.650 1.00 0.00 A X-PLOR>ATOM 314 O2 CYT 10 -14.182 -5.626 4.594 1.00 0.00 A X-PLOR>ATOM 315 N3 CYT 10 -14.690 -4.195 6.305 1.00 0.00 A X-PLOR>ATOM 316 C4 CYT 10 -15.712 -4.370 2.231 1.00 0.00 A X-PLOR>ATOM 317 N4 CYT 10 -16.813 -3.868 1.991 1.00 0.00 A X-PLOR>ATOM 318 H41 CYT 10 -17.354 -3.234 -1.729 1.00 0.00 A X-PLOR>ATOM 319 H42 CYT 10 -14.202 -1.770 8.342 1.00 0.00 A X-PLOR>ATOM 320 C5 CYT 10 -15.367 -3.635 -0.028 1.00 0.00 A X-PLOR>ATOM 321 H5 CYT 10 -15.532 -4.393 2.671 1.00 0.00 A X-PLOR>ATOM 322 C2' CYT 10 -13.056 -2.659 3.186 1.00 0.00 A X-PLOR>ATOM 323 H2' CYT 10 -13.111 -1.729 2.163 1.00 0.00 A X-PLOR>ATOM 324 O2' CYT 10 -13.399 -1.750 3.914 1.00 0.00 A X-PLOR>ATOM 325 HO2' CYT 10 -13.562 -3.021 -1.232 1.00 0.00 A X-PLOR>ATOM 326 C3' CYT 10 -12.945 -3.507 4.062 1.00 0.00 A X-PLOR>ATOM 327 H3' CYT 10 -13.416 -1.359 3.806 1.00 0.00 A X-PLOR>ATOM 328 O3' CYT 10 -14.838 -2.431 1.521 1.00 0.00 A X-PLOR>ATOM 329 P ADE 11 -14.474 -2.177 5.122 1.00 0.00 A X-PLOR>ATOM 330 O1P ADE 11 -14.485 -1.888 6.373 1.00 0.00 A X-PLOR>ATOM 331 O2P ADE 11 -15.916 -1.186 4.986 1.00 0.00 A X-PLOR>ATOM 332 O5' ADE 11 -15.254 -0.383 2.105 1.00 0.00 A X-PLOR>ATOM 333 C5' ADE 11 -14.453 -0.438 5.335 1.00 0.00 A X-PLOR>ATOM 334 H5' ADE 11 -15.320 -0.365 3.938 1.00 0.00 A X-PLOR>ATOM 335 H5'' ADE 11 -14.908 0.328 3.564 1.00 0.00 A X-PLOR>ATOM 336 C4' ADE 11 -13.953 0.211 5.092 1.00 0.00 A X-PLOR>ATOM 337 H4' ADE 11 -15.149 0.830 1.038 1.00 0.00 A X-PLOR>ATOM 338 O4' ADE 11 -14.346 0.165 2.305 1.00 0.00 A X-PLOR>ATOM 339 C1' ADE 11 -14.251 0.880 0.872 1.00 0.00 A X-PLOR>ATOM 340 H1' ADE 11 -13.012 0.143 3.323 1.00 0.00 A X-PLOR>ATOM 341 N9 ADE 11 -12.971 -0.877 2.112 1.00 0.00 A X-PLOR>ATOM 342 C4 ADE 11 -14.461 -1.317 1.156 1.00 0.00 A X-PLOR>ATOM 343 N3 ADE 11 -14.472 0.098 0.040 1.00 0.00 A X-PLOR>ATOM 344 C2 ADE 11 -15.088 1.970 0.672 1.00 0.00 A X-PLOR>ATOM 345 H2 ADE 11 -12.456 1.668 5.570 1.00 0.00 A X-PLOR>ATOM 346 N1 ADE 11 -14.934 0.827 -1.714 1.00 0.00 A X-PLOR>ATOM 347 C6 ADE 11 -15.094 -0.680 0.081 1.00 0.00 A X-PLOR>ATOM 348 N6 ADE 11 -14.298 -0.046 6.152 1.00 0.00 A X-PLOR>ATOM 349 H61 ADE 11 -15.060 -0.892 -1.850 1.00 0.00 A X-PLOR>ATOM 350 H62 ADE 11 -15.806 0.353 -0.846 1.00 0.00 A X-PLOR>ATOM 351 C5 ADE 11 -14.074 -1.170 -0.805 1.00 0.00 A X-PLOR>ATOM 352 N7 ADE 11 -12.523 -1.572 -0.812 1.00 0.00 A X-PLOR>ATOM 353 C8 ADE 11 -12.813 -1.536 0.854 1.00 0.00 A X-PLOR>ATOM 354 H8 ADE 11 -12.833 -0.266 0.108 1.00 0.00 A X-PLOR>ATOM 355 C2' ADE 11 -13.758 1.520 2.504 1.00 0.00 A X-PLOR>ATOM 356 H2' ADE 11 -13.658 0.984 1.397 1.00 0.00 A X-PLOR>ATOM 357 O2' ADE 11 -14.700 1.360 3.745 1.00 0.00 A X-PLOR>ATOM 358 HO2' ADE 11 -14.821 2.138 2.466 1.00 0.00 A X-PLOR>ATOM 359 C3' ADE 11 -13.793 0.946 2.113 1.00 0.00 A X-PLOR>ATOM 360 H3' ADE 11 -14.191 1.059 0.289 1.00 0.00 A X-PLOR>ATOM 361 O3' ADE 11 -12.399 1.178 3.766 1.00 0.00 A X-PLOR>ATOM 362 P URI 12 -13.834 2.808 1.816 1.00 0.00 A X-PLOR>ATOM 363 O1P URI 12 -13.752 3.186 3.443 1.00 0.00 A X-PLOR>ATOM 364 O2P URI 12 -13.501 2.564 5.438 1.00 0.00 A X-PLOR>ATOM 365 O5' URI 12 -11.785 3.028 1.381 1.00 0.00 A X-PLOR>ATOM 366 C5' URI 12 -11.770 5.216 2.917 1.00 0.00 A X-PLOR>ATOM 367 H5' URI 12 -12.044 5.277 4.420 1.00 0.00 A X-PLOR>ATOM 368 H5'' URI 12 -12.061 4.716 4.540 1.00 0.00 A X-PLOR>ATOM 369 C4' URI 12 -10.681 5.751 4.202 1.00 0.00 A X-PLOR>ATOM 370 H4' URI 12 -11.157 6.114 2.953 1.00 0.00 A X-PLOR>ATOM 371 O4' URI 12 -11.370 4.490 5.117 1.00 0.00 A X-PLOR>ATOM 372 C1' URI 12 -11.787 4.681 1.313 1.00 0.00 A X-PLOR>ATOM 373 H1' URI 12 -10.859 4.208 2.035 1.00 0.00 A X-PLOR>ATOM 374 N1 URI 12 -12.277 4.357 4.499 1.00 0.00 A X-PLOR>ATOM 375 C6 URI 12 -11.519 4.066 2.465 1.00 0.00 A X-PLOR>ATOM 376 H6 URI 12 -11.902 3.217 0.452 1.00 0.00 A X-PLOR>ATOM 377 C2 URI 12 -12.466 3.926 4.294 1.00 0.00 A X-PLOR>ATOM 378 O2 URI 12 -13.034 4.368 2.218 1.00 0.00 A X-PLOR>ATOM 379 N3 URI 12 -13.578 4.133 -0.612 1.00 0.00 A X-PLOR>ATOM 380 H3 URI 12 -13.952 4.572 -0.024 1.00 0.00 A X-PLOR>ATOM 381 C4 URI 12 -13.505 4.479 4.339 1.00 0.00 A X-PLOR>ATOM 382 O4 URI 12 -13.426 4.392 -0.545 1.00 0.00 A X-PLOR>ATOM 383 C5 URI 12 -11.944 2.795 4.087 1.00 0.00 A X-PLOR>ATOM 384 H5 URI 12 -12.251 3.749 3.056 1.00 0.00 A X-PLOR>ATOM 385 C2' URI 12 -11.016 5.665 2.199 1.00 0.00 A X-PLOR>ATOM 386 H2' URI 12 -10.007 4.021 2.644 1.00 0.00 A X-PLOR>ATOM 387 O2' URI 12 -11.136 5.891 0.495 1.00 0.00 A X-PLOR>ATOM 388 HO2' URI 12 -12.137 5.222 2.317 1.00 0.00 A X-PLOR>ATOM 389 C3' URI 12 -10.602 5.755 3.324 1.00 0.00 A X-PLOR>ATOM 390 H3' URI 12 -10.412 4.422 0.871 1.00 0.00 A X-PLOR>ATOM 391 O3' URI 12 -10.541 5.640 2.939 1.00 0.00 A X-PLOR>ATOM 392 P ADE 13 -8.673 6.062 3.738 1.00 0.00 A X-PLOR>ATOM 393 O1P ADE 13 -9.604 7.129 4.042 1.00 0.00 A X-PLOR>ATOM 394 O2P ADE 13 -10.440 7.518 1.234 1.00 0.00 A X-PLOR>ATOM 395 O5' ADE 13 -8.872 5.414 2.965 1.00 0.00 A X-PLOR>ATOM 396 C5' ADE 13 -7.968 7.383 1.976 1.00 0.00 A X-PLOR>ATOM 397 H5' ADE 13 -8.699 7.118 0.582 1.00 0.00 A X-PLOR>ATOM 398 H5'' ADE 13 -8.547 7.370 1.248 1.00 0.00 A X-PLOR>ATOM 399 C4' ADE 13 -7.284 7.389 2.981 1.00 0.00 A X-PLOR>ATOM 400 H4' ADE 13 -7.493 6.359 2.984 1.00 0.00 A X-PLOR>ATOM 401 O4' ADE 13 -7.380 6.731 2.403 1.00 0.00 A X-PLOR>ATOM 402 C1' ADE 13 -7.374 6.818 2.622 1.00 0.00 A X-PLOR>ATOM 403 H1' ADE 13 -8.009 5.683 0.205 1.00 0.00 A X-PLOR>ATOM 404 N9 ADE 13 -7.429 6.545 1.824 1.00 0.00 A X-PLOR>ATOM 405 C4 ADE 13 -8.652 6.818 -1.141 1.00 0.00 A X-PLOR>ATOM 406 N3 ADE 13 -8.908 6.179 -1.817 1.00 0.00 A X-PLOR>ATOM 407 C2 ADE 13 -7.757 7.923 -1.985 1.00 0.00 A X-PLOR>ATOM 408 H2 ADE 13 -5.737 6.830 -0.081 1.00 0.00 A X-PLOR>ATOM 409 N1 ADE 13 -5.732 8.136 2.271 1.00 0.00 A X-PLOR>ATOM 410 C6 ADE 13 -8.493 7.862 -1.117 1.00 0.00 A X-PLOR>ATOM 411 N6 ADE 13 -8.214 9.452 -0.569 1.00 0.00 A X-PLOR>ATOM 412 H61 ADE 13 -9.543 7.842 -1.853 1.00 0.00 A X-PLOR>ATOM 413 H62 ADE 13 -8.039 9.377 -1.151 1.00 0.00 A X-PLOR>ATOM 414 C5 ADE 13 -9.704 7.226 -0.194 1.00 0.00 A X-PLOR>ATOM 415 N7 ADE 13 -9.516 5.541 2.691 1.00 0.00 A X-PLOR>ATOM 416 C8 ADE 13 -9.256 5.725 1.972 1.00 0.00 A X-PLOR>ATOM 417 H8 ADE 13 -7.554 4.532 3.230 1.00 0.00 A X-PLOR>ATOM 418 C2' ADE 13 -6.671 6.765 2.163 1.00 0.00 A X-PLOR>ATOM 419 H2' ADE 13 -6.416 5.599 1.497 1.00 0.00 A X-PLOR>ATOM 420 O2' ADE 13 -6.826 7.141 2.564 1.00 0.00 A X-PLOR>ATOM 421 HO2' ADE 13 -6.597 6.518 2.610 1.00 0.00 A X-PLOR>ATOM 422 C3' ADE 13 -7.334 6.291 1.094 1.00 0.00 A X-PLOR>ATOM 423 H3' ADE 13 -7.372 4.791 1.192 1.00 0.00 A X-PLOR>ATOM 424 O3' ADE 13 -6.736 6.944 1.179 1.00 0.00 A X-PLOR>ATOM 425 P ADE 14 -6.541 8.568 1.220 1.00 0.00 A X-PLOR>ATOM 426 O1P ADE 14 -6.492 8.527 2.462 1.00 0.00 A X-PLOR>ATOM 427 O2P ADE 14 -6.763 8.686 0.093 1.00 0.00 A X-PLOR>ATOM 428 O5' ADE 14 -5.907 6.972 0.682 1.00 0.00 A X-PLOR>ATOM 429 C5' ADE 14 -4.023 7.107 2.025 1.00 0.00 A X-PLOR>ATOM 430 H5' ADE 14 -5.492 8.299 -0.167 1.00 0.00 A X-PLOR>ATOM 431 H5'' ADE 14 -4.122 8.027 0.213 1.00 0.00 A X-PLOR>ATOM 432 C4' ADE 14 -4.022 6.740 -0.021 1.00 0.00 A X-PLOR>ATOM 433 H4' ADE 14 -3.909 6.165 0.489 1.00 0.00 A X-PLOR>ATOM 434 O4' ADE 14 -4.293 7.585 0.684 1.00 0.00 A X-PLOR>ATOM 435 C1' ADE 14 -4.813 7.508 -0.843 1.00 0.00 A X-PLOR>ATOM 436 H1' ADE 14 -4.561 5.789 -0.414 1.00 0.00 A X-PLOR>ATOM 437 N9 ADE 14 -5.085 7.226 -0.554 1.00 0.00 A X-PLOR>ATOM 438 C4 ADE 14 -5.655 7.568 -3.257 1.00 0.00 A X-PLOR>ATOM 439 N3 ADE 14 -5.051 7.043 -2.577 1.00 0.00 A X-PLOR>ATOM 440 C2 ADE 14 -4.987 4.765 -4.466 1.00 0.00 A X-PLOR>ATOM 441 H2 ADE 14 -2.981 5.979 -2.672 1.00 0.00 A X-PLOR>ATOM 442 N1 ADE 14 -4.985 6.468 -4.408 1.00 0.00 A X-PLOR>ATOM 443 C6 ADE 14 -6.036 6.696 -5.276 1.00 0.00 A X-PLOR>ATOM 444 N6 ADE 14 -5.515 6.334 -4.754 1.00 0.00 A X-PLOR>ATOM 445 H61 ADE 14 -6.417 6.295 -4.999 1.00 0.00 A X-PLOR>ATOM 446 H62 ADE 14 -5.596 6.834 -3.804 1.00 0.00 A X-PLOR>ATOM 447 C5 ADE 14 -6.175 6.876 -2.647 1.00 0.00 A X-PLOR>ATOM 448 N7 ADE 14 -5.535 6.742 -1.595 1.00 0.00 A X-PLOR>ATOM 449 C8 ADE 14 -4.844 6.954 0.715 1.00 0.00 A X-PLOR>ATOM 450 H8 ADE 14 -4.358 5.495 0.191 1.00 0.00 A X-PLOR>ATOM 451 C2' ADE 14 -4.325 7.283 -1.119 1.00 0.00 A X-PLOR>ATOM 452 H2' ADE 14 -4.310 6.386 1.388 1.00 0.00 A X-PLOR>ATOM 453 O2' ADE 14 -5.191 7.078 0.635 1.00 0.00 A X-PLOR>ATOM 454 HO2' ADE 14 -5.430 8.072 -1.625 1.00 0.00 A X-PLOR>ATOM 455 C3' ADE 14 -4.308 6.855 -0.974 1.00 0.00 A X-PLOR>ATOM 456 H3' ADE 14 -3.064 5.724 -0.331 1.00 0.00 A X-PLOR>ATOM 457 O3' ADE 14 -2.868 7.686 -1.211 1.00 0.00 A X-PLOR>ATOM 458 P CYT 15 -3.223 8.282 -3.093 1.00 0.00 A X-PLOR>ATOM 459 O1P CYT 15 -3.281 8.425 -3.102 1.00 0.00 A X-PLOR>ATOM 460 O2P CYT 15 -4.284 8.119 -3.549 1.00 0.00 A X-PLOR>ATOM 461 O5' CYT 15 -2.841 6.535 -1.288 1.00 0.00 A X-PLOR>ATOM 462 C5' CYT 15 -2.627 6.537 -2.952 1.00 0.00 A X-PLOR>ATOM 463 H5' CYT 15 -2.277 5.960 -2.527 1.00 0.00 A X-PLOR>ATOM 464 H5'' CYT 15 -2.188 6.217 -1.890 1.00 0.00 A X-PLOR>ATOM 465 C4' CYT 15 -1.825 6.269 -3.718 1.00 0.00 A X-PLOR>ATOM 466 H4' CYT 15 -0.764 6.138 -2.622 1.00 0.00 A X-PLOR>ATOM 467 O4' CYT 15 -2.117 3.611 -5.059 1.00 0.00 A X-PLOR>ATOM 468 C1' CYT 15 -2.383 4.492 -3.429 1.00 0.00 A X-PLOR>ATOM 469 H1' CYT 15 -2.855 3.740 -2.295 1.00 0.00 A X-PLOR>ATOM 470 N1 CYT 15 -3.554 3.385 -4.036 1.00 0.00 A X-PLOR>ATOM 471 C6 CYT 15 -3.251 4.337 -1.851 1.00 0.00 A X-PLOR>ATOM 472 H6 CYT 15 -2.618 4.178 -0.897 1.00 0.00 A X-PLOR>ATOM 473 C2 CYT 15 -3.531 2.633 -4.223 1.00 0.00 A X-PLOR>ATOM 474 O2 CYT 15 -3.558 2.060 -2.988 1.00 0.00 A X-PLOR>ATOM 475 N3 CYT 15 -2.134 3.119 -0.362 1.00 0.00 A X-PLOR>ATOM 476 C4 CYT 15 -1.680 3.898 0.016 1.00 0.00 A X-PLOR>ATOM 477 N4 CYT 15 -0.985 3.401 0.902 1.00 0.00 A X-PLOR>ATOM 478 H41 CYT 15 -1.362 2.894 0.660 1.00 0.00 A X-PLOR>ATOM 479 H42 CYT 15 -1.070 2.075 -0.200 1.00 0.00 A X-PLOR>ATOM 480 C5 CYT 15 -3.007 3.511 -1.181 1.00 0.00 A X-PLOR>ATOM 481 H5 CYT 15 -2.572 3.225 -0.459 1.00 0.00 A X-PLOR>ATOM 482 C2' CYT 15 -0.336 5.383 -3.210 1.00 0.00 A X-PLOR>ATOM 483 H2' CYT 15 -1.636 3.555 -2.496 1.00 0.00 A X-PLOR>ATOM 484 O2' CYT 15 -1.039 4.791 -3.196 1.00 0.00 A X-PLOR>ATOM 485 HO2' CYT 15 -1.568 4.810 -4.351 1.00 0.00 A X-PLOR>ATOM 486 C3' CYT 15 -2.558 4.945 -3.263 1.00 0.00 A X-PLOR>ATOM 487 H3' CYT 15 -1.511 4.538 -0.553 1.00 0.00 A X-PLOR>ATOM 488 O3' CYT 15 -2.323 4.900 -4.712 1.00 0.00 A X-PLOR>ATOM 489 P CYT 16 -1.698 5.377 -6.761 1.00 0.00 A X-PLOR>ATOM 490 O1P CYT 16 -1.395 4.641 -6.776 1.00 0.00 A X-PLOR>ATOM 491 O2P CYT 16 -0.853 5.735 -5.710 1.00 0.00 A X-PLOR>ATOM 492 O5' CYT 16 -1.488 4.455 -5.425 1.00 0.00 A X-PLOR>ATOM 493 C5' CYT 16 -1.111 4.226 -5.754 1.00 0.00 A X-PLOR>ATOM 494 H5' CYT 16 -0.876 4.669 -4.326 1.00 0.00 A X-PLOR>ATOM 495 H5'' CYT 16 -0.015 4.750 -5.250 1.00 0.00 A X-PLOR>ATOM 496 C4' CYT 16 0.391 4.393 -4.587 1.00 0.00 A X-PLOR>ATOM 497 H4' CYT 16 -0.713 2.761 -5.650 1.00 0.00 A X-PLOR>ATOM 498 O4' CYT 16 -0.305 1.767 -6.224 1.00 0.00 A X-PLOR>ATOM 499 C1' CYT 16 -0.366 2.327 -4.589 1.00 0.00 A X-PLOR>ATOM 500 H1' CYT 16 -1.303 1.187 -4.302 1.00 0.00 A X-PLOR>ATOM 501 N1 CYT 16 -1.838 1.924 -4.427 1.00 0.00 A X-PLOR>ATOM 502 C6 CYT 16 -1.143 3.048 -1.945 1.00 0.00 A X-PLOR>ATOM 503 H6 CYT 16 -1.082 2.680 -2.520 1.00 0.00 A X-PLOR>ATOM 504 C2 CYT 16 -0.378 2.124 -3.100 1.00 0.00 A X-PLOR>ATOM 505 O2 CYT 16 -0.936 0.048 -2.335 1.00 0.00 A X-PLOR>ATOM 506 N3 CYT 16 -0.343 0.325 -3.242 1.00 0.00 A X-PLOR>ATOM 507 C4 CYT 16 -0.326 2.688 -0.004 1.00 0.00 A X-PLOR>ATOM 508 N4 CYT 16 0.449 2.383 -0.634 1.00 0.00 A X-PLOR>ATOM 509 H41 CYT 16 -0.036 1.314 -0.376 1.00 0.00 A X-PLOR>ATOM 510 H42 CYT 16 0.386 1.555 -0.302 1.00 0.00 A X-PLOR>ATOM 511 C5 CYT 16 -0.775 3.013 -3.009 1.00 0.00 A X-PLOR>ATOM 512 H5 CYT 16 -0.162 3.618 -1.081 1.00 0.00 A X-PLOR>ATOM 513 C2' CYT 16 0.353 1.438 -4.626 1.00 0.00 A X-PLOR>ATOM 514 H2' CYT 16 0.665 1.370 -4.306 1.00 0.00 A X-PLOR>ATOM 515 O2' CYT 16 0.371 1.905 -5.878 1.00 0.00 A X-PLOR>ATOM 516 HO2' CYT 16 1.468 2.121 -5.066 1.00 0.00 A X-PLOR>ATOM 517 C3' CYT 16 -0.500 2.314 -6.039 1.00 0.00 A X-PLOR>ATOM 518 H3' CYT 16 0.237 3.254 -3.775 1.00 0.00 A X-PLOR>ATOM 519 O3' CYT 16 0.448 2.956 -5.656 1.00 0.00 A X-PLOR>ATOM 520 P CYT 17 1.138 2.404 -7.409 1.00 0.00 A X-PLOR>ATOM 521 O1P CYT 17 0.632 2.829 -7.832 1.00 0.00 A X-PLOR>ATOM 522 O2P CYT 17 1.223 3.204 -7.580 1.00 0.00 A X-PLOR>ATOM 523 O5' CYT 17 1.245 2.193 -6.175 1.00 0.00 A X-PLOR>ATOM 524 C5' CYT 17 1.936 1.293 -6.771 1.00 0.00 A X-PLOR>ATOM 525 H5' CYT 17 1.579 2.667 -5.449 1.00 0.00 A X-PLOR>ATOM 526 H5'' CYT 17 2.328 2.549 -5.860 1.00 0.00 A X-PLOR>ATOM 527 C4' CYT 17 1.735 1.057 -6.209 1.00 0.00 A X-PLOR>ATOM 528 H4' CYT 17 2.111 0.457 -6.166 1.00 0.00 A X-PLOR>ATOM 529 O4' CYT 17 1.520 -0.944 -5.946 1.00 0.00 A X-PLOR>ATOM 530 C1' CYT 17 1.345 -0.816 -5.261 1.00 0.00 A X-PLOR>ATOM 531 H1' CYT 17 1.039 -0.290 -3.917 1.00 0.00 A X-PLOR>ATOM 532 N1 CYT 17 1.894 1.236 -3.916 1.00 0.00 A X-PLOR>ATOM 533 C6 CYT 17 1.697 1.535 -3.914 1.00 0.00 A X-PLOR>ATOM 534 H6 CYT 17 0.685 0.947 -3.547 1.00 0.00 A X-PLOR>ATOM 535 C2 CYT 17 1.725 1.615 -3.100 1.00 0.00 A X-PLOR>ATOM 536 O2 CYT 17 2.123 -0.488 -2.502 1.00 0.00 A X-PLOR>ATOM 537 N3 CYT 17 1.734 1.148 -0.871 1.00 0.00 A X-PLOR>ATOM 538 C4 CYT 17 2.108 2.600 -0.666 1.00 0.00 A X-PLOR>ATOM 539 N4 CYT 17 2.170 2.596 -0.090 1.00 0.00 A X-PLOR>ATOM 540 H41 CYT 17 1.762 2.042 -0.385 1.00 0.00 A X-PLOR>ATOM 541 H42 CYT 17 1.801 0.964 0.121 1.00 0.00 A X-PLOR>ATOM 542 C5 CYT 17 1.426 2.927 -1.681 1.00 0.00 A X-PLOR>ATOM 543 H5 CYT 17 1.083 2.447 -1.641 1.00 0.00 A X-PLOR>ATOM 544 C2' CYT 17 2.169 -0.354 -4.983 1.00 0.00 A X-PLOR>ATOM 545 H2' CYT 17 2.741 0.337 -4.759 1.00 0.00 A X-PLOR>ATOM 546 O2' CYT 17 3.109 0.034 -5.827 1.00 0.00 A X-PLOR>ATOM 547 HO2' CYT 17 3.663 -1.367 -5.903 1.00 0.00 A X-PLOR>ATOM 548 C3' CYT 17 2.353 -0.003 -6.474 1.00 0.00 A X-PLOR>ATOM 549 H3' CYT 17 2.374 0.954 -4.948 1.00 0.00 A X-PLOR>ATOM 550 O3' CYT 17 1.984 0.335 -6.124 1.00 0.00 A X-PLOR>ATOM 551 P URI 18 3.589 0.966 -7.311 1.00 0.00 A X-PLOR>ATOM 552 O1P URI 18 3.158 0.934 -8.327 1.00 0.00 A X-PLOR>ATOM 553 O2P URI 18 3.373 0.165 -8.585 1.00 0.00 A X-PLOR>ATOM 554 O5' URI 18 4.184 -0.499 -7.416 1.00 0.00 A X-PLOR>ATOM 555 C5' URI 18 4.084 -1.572 -6.552 1.00 0.00 A X-PLOR>ATOM 556 H5' URI 18 4.238 1.029 -5.942 1.00 0.00 A X-PLOR>ATOM 557 H5'' URI 18 4.274 -0.113 -6.096 1.00 0.00 A X-PLOR>ATOM 558 C4' URI 18 3.723 -2.147 -5.721 1.00 0.00 A X-PLOR>ATOM 559 H4' URI 18 3.953 -2.041 -5.972 1.00 0.00 A X-PLOR>ATOM 560 O4' URI 18 3.646 -1.445 -4.744 1.00 0.00 A X-PLOR>ATOM 561 C1' URI 18 4.863 -1.481 -4.170 1.00 0.00 A X-PLOR>ATOM 562 H1' URI 18 3.935 -3.190 -3.942 1.00 0.00 A X-PLOR>ATOM 563 N1 URI 18 4.200 0.355 -3.408 1.00 0.00 A X-PLOR>ATOM 564 C6 URI 18 3.854 1.913 -4.128 1.00 0.00 A X-PLOR>ATOM 565 H6 URI 18 3.759 -0.077 -4.105 1.00 0.00 A X-PLOR>ATOM 566 C2 URI 18 4.491 0.414 -3.245 1.00 0.00 A X-PLOR>ATOM 567 O2 URI 18 5.052 -0.222 -3.184 1.00 0.00 A X-PLOR>ATOM 568 N3 URI 18 4.491 -0.215 -2.662 1.00 0.00 A X-PLOR>ATOM 569 H3 URI 18 4.209 0.392 -0.815 1.00 0.00 A X-PLOR>ATOM 570 C4 URI 18 4.354 1.906 -2.034 1.00 0.00 A X-PLOR>ATOM 571 O4 URI 18 4.159 1.335 -0.748 1.00 0.00 A X-PLOR>ATOM 572 C5 URI 18 4.171 1.397 -3.023 1.00 0.00 A X-PLOR>ATOM 573 H5 URI 18 3.369 2.444 -2.358 1.00 0.00 A X-PLOR>ATOM 574 C2' URI 18 4.659 -1.286 -4.932 1.00 0.00 A X-PLOR>ATOM 575 H2' URI 18 4.914 -0.741 -3.411 1.00 0.00 A X-PLOR>ATOM 576 O2' URI 18 4.956 1.453 -3.975 1.00 0.00 A X-PLOR>ATOM 577 HO2' URI 18 4.995 -2.645 -4.264 1.00 0.00 A X-PLOR>ATOM 578 C3' URI 18 5.118 -0.320 -5.956 1.00 0.00 A X-PLOR>ATOM 579 H3' URI 18 5.149 1.343 -4.400 1.00 0.00 A X-PLOR>ATOM 580 O3' URI 18 5.963 -1.398 -6.720 1.00 0.00 A X-PLOR>ATOM 581 P GUA 19 7.260 -1.127 -7.338 1.00 0.00 A X-PLOR>ATOM 582 O1P GUA 19 5.448 -1.953 -6.676 1.00 0.00 A X-PLOR>ATOM 583 O2P GUA 19 6.331 -0.885 -6.809 1.00 0.00 A X-PLOR>ATOM 584 O5' GUA 19 6.511 -1.029 -5.216 1.00 0.00 A X-PLOR>ATOM 585 C5' GUA 19 6.890 -2.686 -5.293 1.00 0.00 A X-PLOR>ATOM 586 H5' GUA 19 5.973 -2.496 -4.390 1.00 0.00 A X-PLOR>ATOM 587 H5'' GUA 19 6.432 0.486 -5.308 1.00 0.00 A X-PLOR>ATOM 588 C4' GUA 19 7.354 -3.021 -4.043 1.00 0.00 A X-PLOR>ATOM 589 H4' GUA 19 7.111 -3.415 -4.490 1.00 0.00 A X-PLOR>ATOM 590 O4' GUA 19 7.604 -2.481 -4.121 1.00 0.00 A X-PLOR>ATOM 591 C1' GUA 19 8.643 -2.055 -3.564 1.00 0.00 A X-PLOR>ATOM 592 H1' GUA 19 7.374 -2.294 -3.276 1.00 0.00 A X-PLOR>ATOM 593 N9 GUA 19 7.305 0.884 -3.373 1.00 0.00 A X-PLOR>ATOM 594 C4 GUA 19 7.763 -2.002 -2.178 1.00 0.00 A X-PLOR>ATOM 595 N3 GUA 19 7.648 -1.024 -0.962 1.00 0.00 A X-PLOR>ATOM 596 C2 GUA 19 6.785 2.504 0.629 1.00 0.00 A X-PLOR>ATOM 597 N2 GUA 19 7.633 -0.490 1.238 1.00 0.00 A X-PLOR>ATOM 598 H21 GUA 19 7.234 -1.529 0.242 1.00 0.00 A X-PLOR>ATOM 599 H22 GUA 19 7.649 -0.806 0.814 1.00 0.00 A X-PLOR>ATOM 600 N1 GUA 19 7.631 1.798 -0.040 1.00 0.00 A X-PLOR>ATOM 601 H1 GUA 19 7.427 0.849 0.521 1.00 0.00 A X-PLOR>ATOM 602 C6 GUA 19 7.706 1.173 -1.115 1.00 0.00 A X-PLOR>ATOM 603 O6 GUA 19 6.805 1.797 0.153 1.00 0.00 A X-PLOR>ATOM 604 C5 GUA 19 7.473 1.534 -2.003 1.00 0.00 A X-PLOR>ATOM 605 N7 GUA 19 6.900 -0.054 -3.391 1.00 0.00 A X-PLOR>ATOM 606 C8 GUA 19 6.482 -1.843 -3.685 1.00 0.00 A X-PLOR>ATOM 607 H8 GUA 19 5.866 0.882 -2.074 1.00 0.00 A X-PLOR>ATOM 608 C2' GUA 19 8.367 -0.695 -3.846 1.00 0.00 A X-PLOR>ATOM 609 H2' GUA 19 8.040 -1.349 -2.701 1.00 0.00 A X-PLOR>ATOM 610 O2' GUA 19 8.341 -3.077 -2.985 1.00 0.00 A X-PLOR>ATOM 611 HO2' GUA 19 8.748 -3.843 -2.482 1.00 0.00 A X-PLOR>ATOM 612 C3' GUA 19 8.070 -1.367 -4.470 1.00 0.00 A X-PLOR>ATOM 613 H3' GUA 19 7.937 -1.558 -4.072 1.00 0.00 A X-PLOR>ATOM 614 O3' GUA 19 8.009 -3.606 -3.558 1.00 0.00 A X-PLOR>ATOM 615 P CYT 20 9.741 0.248 -5.452 1.00 0.00 A X-PLOR>ATOM 616 O1P CYT 20 10.041 -2.338 -5.847 1.00 0.00 A X-PLOR>ATOM 617 O2P CYT 20 10.774 -0.918 -6.337 1.00 0.00 A X-PLOR>ATOM 618 O5' CYT 20 9.677 -2.150 -4.721 1.00 0.00 A X-PLOR>ATOM 619 C5' CYT 20 10.374 -2.595 -4.598 1.00 0.00 A X-PLOR>ATOM 620 H5' CYT 20 9.829 -2.445 -3.345 1.00 0.00 A X-PLOR>ATOM 621 H5'' CYT 20 10.093 -1.615 -3.835 1.00 0.00 A X-PLOR>ATOM 622 C4' CYT 20 11.147 -0.801 -3.399 1.00 0.00 A X-PLOR>ATOM 623 H4' CYT 20 10.436 -0.474 -4.027 1.00 0.00 A X-PLOR>ATOM 624 O4' CYT 20 10.905 -2.193 -1.279 1.00 0.00 A X-PLOR>ATOM 625 C1' CYT 20 9.802 -2.293 -1.816 1.00 0.00 A X-PLOR>ATOM 626 H1' CYT 20 9.478 -1.120 -0.910 1.00 0.00 A X-PLOR>ATOM 627 N1 CYT 20 10.933 0.138 -1.217 1.00 0.00 A X-PLOR>ATOM 628 C6 CYT 20 9.844 -1.648 -2.811 1.00 0.00 A X-PLOR>ATOM 629 H6 CYT 20 9.404 0.321 -2.695 1.00 0.00 A X-PLOR>ATOM 630 C2 CYT 20 9.958 2.274 -1.364 1.00 0.00 A X-PLOR>ATOM 631 O2 CYT 20 9.846 -0.803 -0.002 1.00 0.00 A X-PLOR>ATOM 632 N3 CYT 20 9.689 0.890 0.060 1.00 0.00 A X-PLOR>ATOM 633 C4 CYT 20 9.163 1.317 -1.778 1.00 0.00 A X-PLOR>ATOM 634 N4 CYT 20 7.866 3.393 0.075 1.00 0.00 A X-PLOR>ATOM 635 H41 CYT 20 8.421 2.562 -0.470 1.00 0.00 A X-PLOR>ATOM 636 H42 CYT 20 8.157 2.323 0.292 1.00 0.00 A X-PLOR>ATOM 637 C5 CYT 20 9.467 0.679 -2.404 1.00 0.00 A X-PLOR>ATOM 638 H5 CYT 20 8.358 0.732 -2.205 1.00 0.00 A X-PLOR>ATOM 639 C2' CYT 20 10.882 -2.485 -0.247 1.00 0.00 A X-PLOR>ATOM 640 H2' CYT 20 10.936 -2.243 -0.871 1.00 0.00 A X-PLOR>ATOM 641 O2' CYT 20 11.094 -2.609 -1.169 1.00 0.00 A X-PLOR>ATOM 642 HO2' CYT 20 11.361 0.388 -2.366 1.00 0.00 A X-PLOR>ATOM 643 C3' CYT 20 11.240 -2.095 -2.781 1.00 0.00 A X-PLOR>ATOM 644 H3' CYT 20 10.447 -1.967 -1.588 1.00 0.00 A X-PLOR>ATOM 645 O3' CYT 20 11.073 -3.001 -3.238 1.00 0.00 A X-PLOR>ATOM 646 P CYT 21 12.247 -4.464 -2.281 1.00 0.00 A X-PLOR>ATOM 647 O1P CYT 21 12.392 -4.780 -2.658 1.00 0.00 A X-PLOR>ATOM 648 O2P CYT 21 12.919 -4.141 -0.864 1.00 0.00 A X-PLOR>ATOM 649 O5' CYT 21 13.136 -0.543 -3.446 1.00 0.00 A X-PLOR>ATOM 650 C5' CYT 21 13.652 0.190 -2.919 1.00 0.00 A X-PLOR>ATOM 651 H5' CYT 21 12.097 -2.277 -1.334 1.00 0.00 A X-PLOR>ATOM 652 H5'' CYT 21 12.248 -1.157 -2.378 1.00 0.00 A X-PLOR>ATOM 653 C4' CYT 21 13.805 -1.409 -0.377 1.00 0.00 A X-PLOR>ATOM 654 H4' CYT 21 13.230 -2.113 -1.636 1.00 0.00 A X-PLOR>ATOM 655 O4' CYT 21 12.696 -0.196 -0.450 1.00 0.00 A X-PLOR>ATOM 656 C1' CYT 21 12.422 -1.169 -0.637 1.00 0.00 A X-PLOR>ATOM 657 H1' CYT 21 11.666 -0.487 0.560 1.00 0.00 A X-PLOR>ATOM 658 N1 CYT 21 12.919 -0.288 0.084 1.00 0.00 A X-PLOR>ATOM 659 C6 CYT 21 11.655 0.703 -0.528 1.00 0.00 A X-PLOR>ATOM 660 H6 CYT 21 11.626 -0.264 0.311 1.00 0.00 A X-PLOR>ATOM 661 C2 CYT 21 12.244 3.030 0.134 1.00 0.00 A X-PLOR>ATOM 662 O2 CYT 21 11.576 3.738 1.190 1.00 0.00 A X-PLOR>ATOM 663 N3 CYT 21 11.796 3.100 -0.422 1.00 0.00 A X-PLOR>ATOM 664 C4 CYT 21 10.974 1.443 -0.942 1.00 0.00 A X-PLOR>ATOM 665 N4 CYT 21 9.693 4.609 -0.017 1.00 0.00 A X-PLOR>ATOM 666 H41 CYT 21 9.075 2.239 0.025 1.00 0.00 A X-PLOR>ATOM 667 H42 CYT 21 9.026 2.962 0.119 1.00 0.00 A X-PLOR>ATOM 668 C5 CYT 21 11.056 2.023 -1.534 1.00 0.00 A X-PLOR>ATOM 669 H5 CYT 21 10.792 1.764 -1.788 1.00 0.00 A X-PLOR>ATOM 670 C2' CYT 21 13.049 -1.353 -1.475 1.00 0.00 A X-PLOR>ATOM 671 H2' CYT 21 12.404 0.792 -0.399 1.00 0.00 A X-PLOR>ATOM 672 O2' CYT 21 14.368 -0.561 0.484 1.00 0.00 A X-PLOR>ATOM 673 HO2' CYT 21 12.959 2.820 -0.877 1.00 0.00 A X-PLOR>ATOM 674 H3' CYT 21 12.623 1.947 -2.386 1.00 0.00 A X-PLOR>ATOM 675 C3' CYT 21 13.478 0.435 -1.221 1.00 0.00 A X-PLOR>ATOM 676 O3' CYT 21 14.015 1.329 -2.024 1.00 0.00 A X-PLOR>ATOM 677 H3T CYT 21 13.836 1.159 -1.505 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 =6183.342 grad(E)=218.045 E(BOND)=2072.914 E(ANGL)=2582.806 | | E(DIHE)=0.000 E(IMPR)=894.647 E(VDW )=49.522 E(CDIH)=176.046 | | E(NOE )=372.796 E(PLAN)=34.611 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_minus=$ener) EVALUATE: symbol $E_MINUS set to 6183.34 (real) X-PLOR>coordinates copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (x=store7) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (y=store8) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>vector do (z=store9) (all) SELRPN: 677 atoms have been selected out of 677 X-PLOR>energy end NBONDS: found 19904 intra-atom interactions --------------- cycle= 2 -------------------------------------------------- | Etotal =30704.018 grad(E)=232.386 E(BOND)=3235.930 E(ANGL)=8115.496 | | E(DIHE)=0.000 E(IMPR)=3208.221 E(VDW )=236.740 E(CDIH)=1093.962 | | E(NOE )=14430.799 E(PLAN)=382.870 | ------------------------------------------------------------------------------- X-PLOR>evaluate ($e_plus=$ener) EVALUATE: symbol $E_PLUS set to 30704.0 (real) X-PLOR>if ($e_plus > $e_minus) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($hand=-1) EVALUATE: symbol $HAND set to -1.00000 (real) X-PLOR> coordinates swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>else X-PLOR> evaluate ($hand=1) X-PLOR> vector do (vx=store4) (all) X-PLOR> vector do (vy=store5) (all) X-PLOR> vector do (vz=store6) (all) X-PLOR>end if X-PLOR> X-PLOR>! Increase VDW interaction and cool. X-PLOR> X-PLOR>restraints dihedral scale=800 end X-PLOR> X-PLOR>evaluate ($bath=$init_t) EVALUATE: symbol $BATH set to 3000.00 (real) X-PLOR>evaluate ($ncycle=($init_t-$final_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 54.0000 (real) X-PLOR>evaluate ($nstep=int($cool_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 138.000 (real) X-PLOR> X-PLOR>evaluate ($ini_rad=0.9) EVALUATE: symbol $INI_RAD set to 0.900000 (real) X-PLOR>evaluate ($fin_rad=0.75) EVALUATE: symbol $FIN_RAD set to 0.750000 (real) X-PLOR>evaluate ($radius=$ini_rad) EVALUATE: symbol $RADIUS set to 0.900000 (real) X-PLOR>evaluate ($radfact=($fin_rad/$ini_rad)^(1/$ncycle)) EVALUATE: symbol $RADFACT set to 0.996629 (real) X-PLOR>evaluate ($ini_con=0.003) EVALUATE: symbol $INI_CON set to 0.300000E-02 (real) X-PLOR>evaluate ($fin_con=4.0) EVALUATE: symbol $FIN_CON set to 4.00000 (real) X-PLOR>evaluate ($k_vdw=$ini_con) EVALUATE: symbol $K_VDW set to 0.300000E-02 (real) X-PLOR>evaluate ($k_vdwfact=($fin_con/$ini_con)^(1/$ncycle)) EVALUATE: symbol $K_VDWFACT set to 1.14253 (real) X-PLOR> X-PLOR>evaluate ($i_cool=0) EVALUATE: symbol $I_COOL set to 0.000000E+00 (real) X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 1.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.896966 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.342760E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9547 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=19092.609 E(kin)=6037.987 temperature=2992.076 | | Etotal =13054.623 grad(E)=268.306 E(BOND)=2072.914 E(ANGL)=2582.806 | | E(DIHE)=0.000 E(IMPR)=894.647 E(VDW )=55.022 E(CDIH)=7041.826 | | E(NOE )=372.796 E(PLAN)=34.611 | ------------------------------------------------------------------------------- NBONDS: found 9540 intra-atom interactions NBONDS: found 9552 intra-atom interactions NBONDS: found 9554 intra-atom interactions NBONDS: found 9563 intra-atom interactions NBONDS: found 9575 intra-atom interactions NBONDS: found 9579 intra-atom interactions NBONDS: found 9538 intra-atom interactions NBONDS: found 9527 intra-atom interactions NBONDS: found 9519 intra-atom interactions NBONDS: found 9493 intra-atom interactions NBONDS: found 9474 intra-atom interactions NBONDS: found 9477 intra-atom interactions NBONDS: found 9475 intra-atom interactions NBONDS: found 9501 intra-atom interactions NBONDS: found 9489 intra-atom interactions NBONDS: found 9494 intra-atom interactions NBONDS: found 9520 intra-atom interactions NBONDS: found 9512 intra-atom interactions NBONDS: found 9518 intra-atom interactions NBONDS: found 9470 intra-atom interactions NBONDS: found 9450 intra-atom interactions NBONDS: found 9412 intra-atom interactions NBONDS: found 9402 intra-atom interactions NBONDS: found 9407 intra-atom interactions NBONDS: found 9423 intra-atom interactions NBONDS: found 9395 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9398 intra-atom interactions NBONDS: found 9389 intra-atom interactions NBONDS: found 9386 intra-atom interactions NBONDS: found 9352 intra-atom interactions NBONDS: found 9306 intra-atom interactions NBONDS: found 9275 intra-atom interactions NBONDS: found 9284 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=14460.844 E(kin)=7155.696 temperature=3545.948 | | Etotal =7305.147 grad(E)=233.473 E(BOND)=2301.160 E(ANGL)=3607.490 | | E(DIHE)=0.000 E(IMPR)=622.034 E(VDW )=49.783 E(CDIH)=161.801 | | E(NOE )=541.007 E(PLAN)=21.872 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.20202 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 2.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.893943 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.391615E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9285 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=14466.352 E(kin)=7155.696 temperature=3545.948 | | Etotal =7310.655 grad(E)=233.474 E(BOND)=2301.160 E(ANGL)=3607.490 | | E(DIHE)=0.000 E(IMPR)=622.034 E(VDW )=55.292 E(CDIH)=161.801 | | E(NOE )=541.007 E(PLAN)=21.872 | ------------------------------------------------------------------------------- NBONDS: found 9254 intra-atom interactions NBONDS: found 9269 intra-atom interactions NBONDS: found 9280 intra-atom interactions NBONDS: found 9265 intra-atom interactions NBONDS: found 9282 intra-atom interactions NBONDS: found 9251 intra-atom interactions NBONDS: found 9216 intra-atom interactions NBONDS: found 9190 intra-atom interactions NBONDS: found 9173 intra-atom interactions NBONDS: found 9201 intra-atom interactions NBONDS: found 9176 intra-atom interactions NBONDS: found 9186 intra-atom interactions NBONDS: found 9159 intra-atom interactions NBONDS: found 9149 intra-atom interactions NBONDS: found 9111 intra-atom interactions NBONDS: found 9090 intra-atom interactions NBONDS: found 9109 intra-atom interactions NBONDS: found 9101 intra-atom interactions NBONDS: found 9081 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=12086.217 E(kin)=5776.207 temperature=2862.353 | | Etotal =6310.010 grad(E)=216.260 E(BOND)=2260.961 E(ANGL)=2659.637 | | E(DIHE)=0.000 E(IMPR)=696.475 E(VDW )=55.789 E(CDIH)=122.926 | | E(NOE )=477.687 E(PLAN)=36.535 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987018 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 3.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.890930 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.447434E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9081 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=12092.378 E(kin)=5776.207 temperature=2862.353 | | Etotal =6316.171 grad(E)=216.260 E(BOND)=2260.961 E(ANGL)=2659.637 | | E(DIHE)=0.000 E(IMPR)=696.475 E(VDW )=61.950 E(CDIH)=122.926 | | E(NOE )=477.687 E(PLAN)=36.535 | ------------------------------------------------------------------------------- NBONDS: found 9077 intra-atom interactions NBONDS: found 9074 intra-atom interactions NBONDS: found 9103 intra-atom interactions NBONDS: found 9084 intra-atom interactions NBONDS: found 9077 intra-atom interactions NBONDS: found 9090 intra-atom interactions NBONDS: found 9084 intra-atom interactions NBONDS: found 9092 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9131 intra-atom interactions NBONDS: found 9112 intra-atom interactions NBONDS: found 9138 intra-atom interactions NBONDS: found 9143 intra-atom interactions NBONDS: found 9160 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9140 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11591.393 E(kin)=5826.543 temperature=2887.297 | | Etotal =5764.851 grad(E)=199.909 E(BOND)=1510.877 E(ANGL)=2798.494 | | E(DIHE)=0.000 E(IMPR)=844.405 E(VDW )=57.550 E(CDIH)=114.578 | | E(NOE )=407.734 E(PLAN)=31.215 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01309 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 4.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.887927 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.511209E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9123 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11597.725 E(kin)=5826.543 temperature=2887.297 | | Etotal =5771.183 grad(E)=199.909 E(BOND)=1510.877 E(ANGL)=2798.494 | | E(DIHE)=0.000 E(IMPR)=844.405 E(VDW )=63.882 E(CDIH)=114.578 | | E(NOE )=407.734 E(PLAN)=31.215 | ------------------------------------------------------------------------------- NBONDS: found 9129 intra-atom interactions NBONDS: found 9114 intra-atom interactions NBONDS: found 9148 intra-atom interactions NBONDS: found 9170 intra-atom interactions NBONDS: found 9176 intra-atom interactions NBONDS: found 9190 intra-atom interactions NBONDS: found 9243 intra-atom interactions NBONDS: found 9264 intra-atom interactions NBONDS: found 9254 intra-atom interactions NBONDS: found 9192 intra-atom interactions NBONDS: found 9189 intra-atom interactions NBONDS: found 9175 intra-atom interactions NBONDS: found 9176 intra-atom interactions NBONDS: found 9218 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11223.784 E(kin)=5515.169 temperature=2732.998 | | Etotal =5708.616 grad(E)=205.384 E(BOND)=1866.308 E(ANGL)=2667.978 | | E(DIHE)=0.000 E(IMPR)=563.471 E(VDW )=63.637 E(CDIH)=75.635 | | E(NOE )=454.188 E(PLAN)=17.399 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.976071 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 5.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.884934 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.584073E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9217 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11230.778 E(kin)=5515.169 temperature=2732.998 | | Etotal =5715.609 grad(E)=205.385 E(BOND)=1866.308 E(ANGL)=2667.978 | | E(DIHE)=0.000 E(IMPR)=563.471 E(VDW )=70.631 E(CDIH)=75.635 | | E(NOE )=454.188 E(PLAN)=17.399 | ------------------------------------------------------------------------------- NBONDS: found 9193 intra-atom interactions NBONDS: found 9147 intra-atom interactions NBONDS: found 9127 intra-atom interactions NBONDS: found 9138 intra-atom interactions NBONDS: found 9160 intra-atom interactions NBONDS: found 9178 intra-atom interactions NBONDS: found 9177 intra-atom interactions NBONDS: found 9137 intra-atom interactions NBONDS: found 9118 intra-atom interactions NBONDS: found 9128 intra-atom interactions NBONDS: found 9123 intra-atom interactions NBONDS: found 9127 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=11089.804 E(kin)=5347.996 temperature=2650.157 | | Etotal =5741.808 grad(E)=200.171 E(BOND)=1797.191 E(ANGL)=2471.519 | | E(DIHE)=0.000 E(IMPR)=745.505 E(VDW )=66.719 E(CDIH)=62.332 | | E(NOE )=566.076 E(PLAN)=32.466 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963693 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 6.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.881951 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.667324E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9148 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=11097.095 E(kin)=5347.996 temperature=2650.157 | | Etotal =5749.099 grad(E)=200.172 E(BOND)=1797.191 E(ANGL)=2471.519 | | E(DIHE)=0.000 E(IMPR)=745.505 E(VDW )=74.010 E(CDIH)=62.332 | | E(NOE )=566.076 E(PLAN)=32.466 | ------------------------------------------------------------------------------- NBONDS: found 9186 intra-atom interactions NBONDS: found 9151 intra-atom interactions NBONDS: found 9153 intra-atom interactions NBONDS: found 9188 intra-atom interactions NBONDS: found 9234 intra-atom interactions NBONDS: found 9281 intra-atom interactions NBONDS: found 9307 intra-atom interactions NBONDS: found 9292 intra-atom interactions NBONDS: found 9274 intra-atom interactions NBONDS: found 9307 intra-atom interactions NBONDS: found 9353 intra-atom interactions NBONDS: found 9355 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10869.415 E(kin)=5305.539 temperature=2629.117 | | Etotal =5563.877 grad(E)=195.435 E(BOND)=2050.285 E(ANGL)=2179.134 | | E(DIHE)=0.000 E(IMPR)=671.069 E(VDW )=80.596 E(CDIH)=59.746 | | E(NOE )=484.404 E(PLAN)=38.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.973747 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 7.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.878979 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.762440E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9356 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10878.294 E(kin)=5305.539 temperature=2629.117 | | Etotal =5572.755 grad(E)=195.436 E(BOND)=2050.285 E(ANGL)=2179.134 | | E(DIHE)=0.000 E(IMPR)=671.069 E(VDW )=89.475 E(CDIH)=59.746 | | E(NOE )=484.404 E(PLAN)=38.643 | ------------------------------------------------------------------------------- NBONDS: found 9290 intra-atom interactions NBONDS: found 9298 intra-atom interactions NBONDS: found 9291 intra-atom interactions NBONDS: found 9274 intra-atom interactions NBONDS: found 9283 intra-atom interactions NBONDS: found 9263 intra-atom interactions NBONDS: found 9235 intra-atom interactions NBONDS: found 9174 intra-atom interactions NBONDS: found 9175 intra-atom interactions NBONDS: found 9232 intra-atom interactions NBONDS: found 9284 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10723.073 E(kin)=5296.889 temperature=2624.831 | | Etotal =5426.185 grad(E)=197.484 E(BOND)=1755.808 E(ANGL)=2457.593 | | E(DIHE)=0.000 E(IMPR)=624.459 E(VDW )=82.195 E(CDIH)=55.401 | | E(NOE )=415.048 E(PLAN)=35.680 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.990502 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 8.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.876016 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.871114E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9283 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10732.088 E(kin)=5296.889 temperature=2624.831 | | Etotal =5435.199 grad(E)=197.484 E(BOND)=1755.808 E(ANGL)=2457.593 | | E(DIHE)=0.000 E(IMPR)=624.459 E(VDW )=91.209 E(CDIH)=55.401 | | E(NOE )=415.048 E(PLAN)=35.680 | ------------------------------------------------------------------------------- NBONDS: found 9265 intra-atom interactions NBONDS: found 9246 intra-atom interactions NBONDS: found 9239 intra-atom interactions NBONDS: found 9257 intra-atom interactions NBONDS: found 9287 intra-atom interactions NBONDS: found 9301 intra-atom interactions NBONDS: found 9269 intra-atom interactions NBONDS: found 9289 intra-atom interactions NBONDS: found 9296 intra-atom interactions NBONDS: found 9324 intra-atom interactions NBONDS: found 9325 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10403.220 E(kin)=5577.035 temperature=2763.655 | | Etotal =4826.185 grad(E)=181.854 E(BOND)=1625.079 E(ANGL)=2094.590 | | E(DIHE)=0.000 E(IMPR)=629.827 E(VDW )=78.861 E(CDIH)=51.558 | | E(NOE )=323.637 E(PLAN)=22.633 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.06294 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 9.00000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.873063 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.995278E-02 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9306 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10411.757 E(kin)=5577.035 temperature=2763.655 | | Etotal =4834.722 grad(E)=181.855 E(BOND)=1625.079 E(ANGL)=2094.590 | | E(DIHE)=0.000 E(IMPR)=629.827 E(VDW )=87.398 E(CDIH)=51.558 | | E(NOE )=323.637 E(PLAN)=22.633 | ------------------------------------------------------------------------------- NBONDS: found 9282 intra-atom interactions NBONDS: found 9254 intra-atom interactions NBONDS: found 9245 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9277 intra-atom interactions NBONDS: found 9236 intra-atom interactions NBONDS: found 9212 intra-atom interactions NBONDS: found 9197 intra-atom interactions NBONDS: found 9256 intra-atom interactions NBONDS: found 9289 intra-atom interactions NBONDS: found 9318 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=10085.365 E(kin)=5139.823 temperature=2546.998 | | Etotal =4945.541 grad(E)=187.771 E(BOND)=1566.520 E(ANGL)=2290.794 | | E(DIHE)=0.000 E(IMPR)=565.813 E(VDW )=94.499 E(CDIH)=25.437 | | E(NOE )=378.794 E(PLAN)=23.684 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998823 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 10.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.870120 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.113714E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9344 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=10095.707 E(kin)=5139.823 temperature=2546.998 | | Etotal =4955.884 grad(E)=187.772 E(BOND)=1566.520 E(ANGL)=2290.794 | | E(DIHE)=0.000 E(IMPR)=565.813 E(VDW )=104.841 E(CDIH)=25.437 | | E(NOE )=378.794 E(PLAN)=23.684 | ------------------------------------------------------------------------------- NBONDS: found 9325 intra-atom interactions NBONDS: found 9252 intra-atom interactions NBONDS: found 9310 intra-atom interactions NBONDS: found 9302 intra-atom interactions NBONDS: found 9344 intra-atom interactions NBONDS: found 9365 intra-atom interactions NBONDS: found 9366 intra-atom interactions NBONDS: found 9364 intra-atom interactions NBONDS: found 9363 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9379 intra-atom interactions NBONDS: found 9402 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9987.311 E(kin)=4979.846 temperature=2467.723 | | Etotal =5007.465 grad(E)=186.940 E(BOND)=1414.982 E(ANGL)=2407.944 | | E(DIHE)=0.000 E(IMPR)=627.453 E(VDW )=95.669 E(CDIH)=48.643 | | E(NOE )=390.066 E(PLAN)=22.708 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.987089 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 11.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.867187 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.129922E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9386 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9997.613 E(kin)=4979.846 temperature=2467.723 | | Etotal =5017.767 grad(E)=186.940 E(BOND)=1414.982 E(ANGL)=2407.944 | | E(DIHE)=0.000 E(IMPR)=627.453 E(VDW )=105.971 E(CDIH)=48.643 | | E(NOE )=390.066 E(PLAN)=22.708 | ------------------------------------------------------------------------------- NBONDS: found 9416 intra-atom interactions NBONDS: found 9399 intra-atom interactions NBONDS: found 9405 intra-atom interactions NBONDS: found 9413 intra-atom interactions NBONDS: found 9435 intra-atom interactions NBONDS: found 9440 intra-atom interactions NBONDS: found 9420 intra-atom interactions NBONDS: found 9427 intra-atom interactions NBONDS: found 9445 intra-atom interactions NBONDS: found 9437 intra-atom interactions NBONDS: found 9405 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9811.034 E(kin)=5057.012 temperature=2505.962 | | Etotal =4754.022 grad(E)=181.084 E(BOND)=1691.541 E(ANGL)=1985.266 | | E(DIHE)=0.000 E(IMPR)=593.124 E(VDW )=113.069 E(CDIH)=15.370 | | E(NOE )=328.744 E(PLAN)=26.909 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02284 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 12.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.864265 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.148440E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9428 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9823.320 E(kin)=5057.012 temperature=2505.962 | | Etotal =4766.308 grad(E)=181.084 E(BOND)=1691.541 E(ANGL)=1985.266 | | E(DIHE)=0.000 E(IMPR)=593.124 E(VDW )=125.355 E(CDIH)=15.370 | | E(NOE )=328.744 E(PLAN)=26.909 | ------------------------------------------------------------------------------- NBONDS: found 9456 intra-atom interactions NBONDS: found 9485 intra-atom interactions NBONDS: found 9532 intra-atom interactions NBONDS: found 9555 intra-atom interactions NBONDS: found 9595 intra-atom interactions NBONDS: found 9593 intra-atom interactions NBONDS: found 9681 intra-atom interactions NBONDS: found 9757 intra-atom interactions NBONDS: found 9728 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9660.781 E(kin)=4774.561 temperature=2365.996 | | Etotal =4886.219 grad(E)=186.173 E(BOND)=1553.621 E(ANGL)=2077.790 | | E(DIHE)=0.000 E(IMPR)=710.654 E(VDW )=156.662 E(CDIH)=21.244 | | E(NOE )=339.531 E(PLAN)=26.717 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985831 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 13.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.861351 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.169598E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9737 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9678.114 E(kin)=4774.561 temperature=2365.996 | | Etotal =4903.553 grad(E)=186.174 E(BOND)=1553.621 E(ANGL)=2077.790 | | E(DIHE)=0.000 E(IMPR)=710.654 E(VDW )=173.995 E(CDIH)=21.244 | | E(NOE )=339.531 E(PLAN)=26.717 | ------------------------------------------------------------------------------- NBONDS: found 9699 intra-atom interactions NBONDS: found 9770 intra-atom interactions NBONDS: found 9802 intra-atom interactions NBONDS: found 9799 intra-atom interactions NBONDS: found 9822 intra-atom interactions NBONDS: found 9792 intra-atom interactions NBONDS: found 9864 intra-atom interactions NBONDS: found 9884 intra-atom interactions NBONDS: found 9856 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9413.536 E(kin)=4667.342 temperature=2312.864 | | Etotal =4746.194 grad(E)=175.600 E(BOND)=1700.086 E(ANGL)=1898.849 | | E(DIHE)=0.000 E(IMPR)=651.910 E(VDW )=166.507 E(CDIH)=8.091 | | E(NOE )=298.088 E(PLAN)=22.663 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.984197 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 14.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.858448 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.193772E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9895 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9431.879 E(kin)=4667.342 temperature=2312.864 | | Etotal =4764.538 grad(E)=175.598 E(BOND)=1700.086 E(ANGL)=1898.849 | | E(DIHE)=0.000 E(IMPR)=651.910 E(VDW )=184.851 E(CDIH)=8.091 | | E(NOE )=298.088 E(PLAN)=22.663 | ------------------------------------------------------------------------------- NBONDS: found 9895 intra-atom interactions NBONDS: found 9980 intra-atom interactions NBONDS: found 9987 intra-atom interactions NBONDS: found 9983 intra-atom interactions NBONDS: found 9992 intra-atom interactions NBONDS: found 9924 intra-atom interactions NBONDS: found 9962 intra-atom interactions NBONDS: found 9923 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=9189.977 E(kin)=4646.130 temperature=2302.353 | | Etotal =4543.846 grad(E)=179.774 E(BOND)=1567.490 E(ANGL)=1989.055 | | E(DIHE)=0.000 E(IMPR)=468.954 E(VDW )=190.835 E(CDIH)=19.428 | | E(NOE )=294.390 E(PLAN)=13.694 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00102 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 15.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.855555 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.221391E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9943 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=9211.104 E(kin)=4646.130 temperature=2302.353 | | Etotal =4564.974 grad(E)=179.775 E(BOND)=1567.490 E(ANGL)=1989.055 | | E(DIHE)=0.000 E(IMPR)=468.954 E(VDW )=211.963 E(CDIH)=19.428 | | E(NOE )=294.390 E(PLAN)=13.694 | ------------------------------------------------------------------------------- NBONDS: found 9924 intra-atom interactions NBONDS: found 9956 intra-atom interactions NBONDS: found 9976 intra-atom interactions NBONDS: found 9973 intra-atom interactions NBONDS: found 9926 intra-atom interactions NBONDS: found 9968 intra-atom interactions NBONDS: found 9897 intra-atom interactions NBONDS: found 9874 intra-atom interactions NBONDS: found 9850 intra-atom interactions NBONDS: found 9787 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8954.296 E(kin)=4478.691 temperature=2219.379 | | Etotal =4475.605 grad(E)=174.004 E(BOND)=1464.366 E(ANGL)=1991.223 | | E(DIHE)=0.000 E(IMPR)=528.567 E(VDW )=181.657 E(CDIH)=12.835 | | E(NOE )=274.096 E(PLAN)=22.862 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.986391 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 16.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.852671 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.252947E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9773 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8974.277 E(kin)=4478.691 temperature=2219.379 | | Etotal =4495.586 grad(E)=174.005 E(BOND)=1464.366 E(ANGL)=1991.223 | | E(DIHE)=0.000 E(IMPR)=528.567 E(VDW )=201.639 E(CDIH)=12.835 | | E(NOE )=274.096 E(PLAN)=22.862 | ------------------------------------------------------------------------------- NBONDS: found 9676 intra-atom interactions NBONDS: found 9569 intra-atom interactions NBONDS: found 9515 intra-atom interactions NBONDS: found 9539 intra-atom interactions NBONDS: found 9531 intra-atom interactions NBONDS: found 9468 intra-atom interactions NBONDS: found 9457 intra-atom interactions NBONDS: found 9389 intra-atom interactions NBONDS: found 9343 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8898.861 E(kin)=4409.816 temperature=2185.249 | | Etotal =4489.045 grad(E)=171.301 E(BOND)=1404.920 E(ANGL)=1894.195 | | E(DIHE)=0.000 E(IMPR)=642.154 E(VDW )=185.285 E(CDIH)=29.169 | | E(NOE )=299.073 E(PLAN)=34.248 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993295 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 17.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.849797 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.289000E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 9287 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8919.334 E(kin)=4409.816 temperature=2185.249 | | Etotal =4509.518 grad(E)=171.302 E(BOND)=1404.920 E(ANGL)=1894.195 | | E(DIHE)=0.000 E(IMPR)=642.154 E(VDW )=205.758 E(CDIH)=29.169 | | E(NOE )=299.073 E(PLAN)=34.248 | ------------------------------------------------------------------------------- NBONDS: found 9233 intra-atom interactions NBONDS: found 9207 intra-atom interactions NBONDS: found 9219 intra-atom interactions NBONDS: found 9116 intra-atom interactions NBONDS: found 9054 intra-atom interactions NBONDS: found 9027 intra-atom interactions NBONDS: found 8925 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8711.866 E(kin)=4361.574 temperature=2161.343 | | Etotal =4350.292 grad(E)=164.824 E(BOND)=1426.417 E(ANGL)=1886.520 | | E(DIHE)=0.000 E(IMPR)=485.706 E(VDW )=175.098 E(CDIH)=22.010 | | E(NOE )=321.995 E(PLAN)=32.546 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00528 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 18.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.846932 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.330193E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8942 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8730.983 E(kin)=4361.574 temperature=2161.343 | | Etotal =4369.409 grad(E)=164.825 E(BOND)=1426.417 E(ANGL)=1886.520 | | E(DIHE)=0.000 E(IMPR)=485.706 E(VDW )=194.215 E(CDIH)=22.010 | | E(NOE )=321.995 E(PLAN)=32.546 | ------------------------------------------------------------------------------- NBONDS: found 8901 intra-atom interactions NBONDS: found 8836 intra-atom interactions NBONDS: found 8843 intra-atom interactions NBONDS: found 8841 intra-atom interactions NBONDS: found 8828 intra-atom interactions NBONDS: found 8850 intra-atom interactions NBONDS: found 8836 intra-atom interactions NBONDS: found 8804 intra-atom interactions NBONDS: found 8816 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8469.295 E(kin)=4134.352 temperature=2048.745 | | Etotal =4334.943 grad(E)=170.820 E(BOND)=1558.824 E(ANGL)=1721.403 | | E(DIHE)=0.000 E(IMPR)=542.203 E(VDW )=147.720 E(CDIH)=38.450 | | E(NOE )=286.645 E(PLAN)=39.699 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.975593 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 19.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.844078 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.377257E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8824 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8485.062 E(kin)=4134.352 temperature=2048.745 | | Etotal =4350.710 grad(E)=170.822 E(BOND)=1558.824 E(ANGL)=1721.403 | | E(DIHE)=0.000 E(IMPR)=542.203 E(VDW )=163.487 E(CDIH)=38.450 | | E(NOE )=286.645 E(PLAN)=39.699 | ------------------------------------------------------------------------------- NBONDS: found 8810 intra-atom interactions NBONDS: found 8766 intra-atom interactions NBONDS: found 8815 intra-atom interactions NBONDS: found 8810 intra-atom interactions NBONDS: found 8845 intra-atom interactions NBONDS: found 8841 intra-atom interactions NBONDS: found 8808 intra-atom interactions NBONDS: found 8851 intra-atom interactions NBONDS: found 8867 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8230.568 E(kin)=4059.547 temperature=2011.676 | | Etotal =4171.021 grad(E)=165.075 E(BOND)=1306.105 E(ANGL)=1909.793 | | E(DIHE)=0.000 E(IMPR)=467.231 E(VDW )=162.399 E(CDIH)=11.140 | | E(NOE )=290.480 E(PLAN)=23.873 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981305 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 20.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 2000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.841233 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.431028E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8871 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8247.901 E(kin)=4059.547 temperature=2011.676 | | Etotal =4188.354 grad(E)=165.076 E(BOND)=1306.105 E(ANGL)=1909.793 | | E(DIHE)=0.000 E(IMPR)=467.231 E(VDW )=179.733 E(CDIH)=11.140 | | E(NOE )=290.480 E(PLAN)=23.873 | ------------------------------------------------------------------------------- NBONDS: found 8846 intra-atom interactions NBONDS: found 8786 intra-atom interactions NBONDS: found 8738 intra-atom interactions NBONDS: found 8692 intra-atom interactions NBONDS: found 8686 intra-atom interactions NBONDS: found 8699 intra-atom interactions NBONDS: found 8720 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8043.264 E(kin)=4053.668 temperature=2008.762 | | Etotal =3989.597 grad(E)=167.284 E(BOND)=1299.886 E(ANGL)=1630.983 | | E(DIHE)=0.000 E(IMPR)=530.041 E(VDW )=170.088 E(CDIH)=48.169 | | E(NOE )=288.805 E(PLAN)=21.624 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00438 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 21.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1950.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.838397 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.492465E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8712 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8061.612 E(kin)=4053.668 temperature=2008.762 | | Etotal =4007.945 grad(E)=167.287 E(BOND)=1299.886 E(ANGL)=1630.983 | | E(DIHE)=0.000 E(IMPR)=530.041 E(VDW )=188.437 E(CDIH)=48.169 | | E(NOE )=288.805 E(PLAN)=21.624 | ------------------------------------------------------------------------------- NBONDS: found 8698 intra-atom interactions NBONDS: found 8675 intra-atom interactions NBONDS: found 8629 intra-atom interactions NBONDS: found 8579 intra-atom interactions NBONDS: found 8541 intra-atom interactions NBONDS: found 8467 intra-atom interactions NBONDS: found 8458 intra-atom interactions NBONDS: found 8425 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=8001.355 E(kin)=3998.866 temperature=1981.606 | | Etotal =4002.489 grad(E)=162.724 E(BOND)=1359.034 E(ANGL)=1714.021 | | E(DIHE)=0.000 E(IMPR)=416.221 E(VDW )=149.001 E(CDIH)=3.999 | | E(NOE )=341.117 E(PLAN)=19.096 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01621 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 22.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1900.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.835571 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.562658E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8432 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=8016.941 E(kin)=3998.866 temperature=1981.606 | | Etotal =4018.075 grad(E)=162.725 E(BOND)=1359.034 E(ANGL)=1714.021 | | E(DIHE)=0.000 E(IMPR)=416.221 E(VDW )=164.588 E(CDIH)=3.999 | | E(NOE )=341.117 E(PLAN)=19.096 | ------------------------------------------------------------------------------- NBONDS: found 8431 intra-atom interactions NBONDS: found 8399 intra-atom interactions NBONDS: found 8363 intra-atom interactions NBONDS: found 8371 intra-atom interactions NBONDS: found 8369 intra-atom interactions NBONDS: found 8368 intra-atom interactions NBONDS: found 8332 intra-atom interactions NBONDS: found 8296 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7625.924 E(kin)=3879.371 temperature=1922.391 | | Etotal =3746.553 grad(E)=160.929 E(BOND)=1218.065 E(ANGL)=1664.531 | | E(DIHE)=0.000 E(IMPR)=408.228 E(VDW )=99.878 E(CDIH)=14.778 | | E(NOE )=320.152 E(PLAN)=20.921 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01178 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 23.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1850.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.832755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.642856E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8299 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7635.630 E(kin)=3879.371 temperature=1922.391 | | Etotal =3756.259 grad(E)=160.930 E(BOND)=1218.065 E(ANGL)=1664.531 | | E(DIHE)=0.000 E(IMPR)=408.228 E(VDW )=109.583 E(CDIH)=14.778 | | E(NOE )=320.152 E(PLAN)=20.921 | ------------------------------------------------------------------------------- NBONDS: found 8220 intra-atom interactions NBONDS: found 8223 intra-atom interactions NBONDS: found 8209 intra-atom interactions NBONDS: found 8163 intra-atom interactions NBONDS: found 8203 intra-atom interactions NBONDS: found 8164 intra-atom interactions NBONDS: found 8110 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7391.456 E(kin)=3668.900 temperature=1818.094 | | Etotal =3722.556 grad(E)=159.538 E(BOND)=1181.540 E(ANGL)=1662.694 | | E(DIHE)=0.000 E(IMPR)=450.672 E(VDW )=133.638 E(CDIH)=13.562 | | E(NOE )=248.740 E(PLAN)=31.709 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.982753 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 24.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1800.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.829948 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.734485E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8079 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7404.891 E(kin)=3668.900 temperature=1818.094 | | Etotal =3735.991 grad(E)=159.543 E(BOND)=1181.540 E(ANGL)=1662.694 | | E(DIHE)=0.000 E(IMPR)=450.672 E(VDW )=147.073 E(CDIH)=13.562 | | E(NOE )=248.740 E(PLAN)=31.709 | ------------------------------------------------------------------------------- NBONDS: found 8099 intra-atom interactions NBONDS: found 8137 intra-atom interactions NBONDS: found 8085 intra-atom interactions NBONDS: found 8030 intra-atom interactions NBONDS: found 8066 intra-atom interactions NBONDS: found 8038 intra-atom interactions NBONDS: found 8044 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7321.785 E(kin)=3761.688 temperature=1864.074 | | Etotal =3560.097 grad(E)=154.990 E(BOND)=1129.318 E(ANGL)=1536.441 | | E(DIHE)=0.000 E(IMPR)=440.216 E(VDW )=137.858 E(CDIH)=42.616 | | E(NOE )=258.211 E(PLAN)=15.437 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03560 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 25.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1750.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.827150 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.839174E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 8037 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7335.463 E(kin)=3761.688 temperature=1864.074 | | Etotal =3573.775 grad(E)=154.993 E(BOND)=1129.318 E(ANGL)=1536.441 | | E(DIHE)=0.000 E(IMPR)=440.216 E(VDW )=151.536 E(CDIH)=42.616 | | E(NOE )=258.211 E(PLAN)=15.437 | ------------------------------------------------------------------------------- NBONDS: found 8038 intra-atom interactions NBONDS: found 8052 intra-atom interactions NBONDS: found 8095 intra-atom interactions NBONDS: found 8058 intra-atom interactions NBONDS: found 8064 intra-atom interactions NBONDS: found 8031 intra-atom interactions NBONDS: found 7996 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7224.823 E(kin)=3512.387 temperature=1740.535 | | Etotal =3712.436 grad(E)=153.627 E(BOND)=1163.880 E(ANGL)=1639.577 | | E(DIHE)=0.000 E(IMPR)=416.256 E(VDW )=156.915 E(CDIH)=4.626 | | E(NOE )=306.384 E(PLAN)=24.798 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.994591 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 26.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1700.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.824362 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.958785E-01 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7991 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7240.723 E(kin)=3512.387 temperature=1740.535 | | Etotal =3728.336 grad(E)=153.631 E(BOND)=1163.880 E(ANGL)=1639.577 | | E(DIHE)=0.000 E(IMPR)=416.256 E(VDW )=172.815 E(CDIH)=4.626 | | E(NOE )=306.384 E(PLAN)=24.798 | ------------------------------------------------------------------------------- NBONDS: found 7991 intra-atom interactions NBONDS: found 7994 intra-atom interactions NBONDS: found 7970 intra-atom interactions NBONDS: found 7918 intra-atom interactions NBONDS: found 7933 intra-atom interactions NBONDS: found 7896 intra-atom interactions NBONDS: found 7880 intra-atom interactions NBONDS: found 7923 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=7011.983 E(kin)=3513.389 temperature=1741.032 | | Etotal =3498.595 grad(E)=148.319 E(BOND)=1137.912 E(ANGL)=1574.199 | | E(DIHE)=0.000 E(IMPR)=349.266 E(VDW )=162.394 E(CDIH)=23.846 | | E(NOE )=229.434 E(PLAN)=21.544 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02414 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 27.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1650.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.821584 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.109545 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7936 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=7028.640 E(kin)=3513.389 temperature=1741.032 | | Etotal =3515.252 grad(E)=148.327 E(BOND)=1137.912 E(ANGL)=1574.199 | | E(DIHE)=0.000 E(IMPR)=349.266 E(VDW )=179.051 E(CDIH)=23.846 | | E(NOE )=229.434 E(PLAN)=21.544 | ------------------------------------------------------------------------------- NBONDS: found 7938 intra-atom interactions NBONDS: found 7920 intra-atom interactions NBONDS: found 7875 intra-atom interactions NBONDS: found 7913 intra-atom interactions NBONDS: found 7917 intra-atom interactions NBONDS: found 7885 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6850.901 E(kin)=3330.891 temperature=1650.596 | | Etotal =3520.010 grad(E)=155.503 E(BOND)=1114.394 E(ANGL)=1550.941 | | E(DIHE)=0.000 E(IMPR)=406.467 E(VDW )=189.892 E(CDIH)=33.700 | | E(NOE )=204.410 E(PLAN)=20.205 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00036 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 28.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1600.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.818815 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.125158 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7897 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6870.324 E(kin)=3330.891 temperature=1650.596 | | Etotal =3539.433 grad(E)=155.514 E(BOND)=1114.394 E(ANGL)=1550.941 | | E(DIHE)=0.000 E(IMPR)=406.467 E(VDW )=209.315 E(CDIH)=33.700 | | E(NOE )=204.410 E(PLAN)=20.205 | ------------------------------------------------------------------------------- NBONDS: found 7865 intra-atom interactions NBONDS: found 7841 intra-atom interactions NBONDS: found 7861 intra-atom interactions NBONDS: found 7865 intra-atom interactions NBONDS: found 7830 intra-atom interactions NBONDS: found 7900 intra-atom interactions NBONDS: found 7899 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6541.570 E(kin)=3241.824 temperature=1606.460 | | Etotal =3299.746 grad(E)=147.746 E(BOND)=1077.423 E(ANGL)=1428.614 | | E(DIHE)=0.000 E(IMPR)=376.487 E(VDW )=139.284 E(CDIH)=15.997 | | E(NOE )=239.622 E(PLAN)=22.318 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00404 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 29.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1550.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.816055 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.142998 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7888 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6555.006 E(kin)=3241.824 temperature=1606.460 | | Etotal =3313.181 grad(E)=147.748 E(BOND)=1077.423 E(ANGL)=1428.614 | | E(DIHE)=0.000 E(IMPR)=376.487 E(VDW )=152.719 E(CDIH)=15.997 | | E(NOE )=239.622 E(PLAN)=22.318 | ------------------------------------------------------------------------------- NBONDS: found 7867 intra-atom interactions NBONDS: found 7844 intra-atom interactions NBONDS: found 7773 intra-atom interactions NBONDS: found 7700 intra-atom interactions NBONDS: found 7715 intra-atom interactions NBONDS: found 7704 intra-atom interactions NBONDS: found 7693 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6406.519 E(kin)=3108.681 temperature=1540.482 | | Etotal =3297.838 grad(E)=148.612 E(BOND)=1108.917 E(ANGL)=1380.068 | | E(DIHE)=0.000 E(IMPR)=351.681 E(VDW )=118.945 E(CDIH)=22.630 | | E(NOE )=290.287 E(PLAN)=25.309 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.993859 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 30.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1500.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.813304 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.163380 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7715 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6417.587 E(kin)=3108.681 temperature=1540.482 | | Etotal =3308.906 grad(E)=148.613 E(BOND)=1108.917 E(ANGL)=1380.068 | | E(DIHE)=0.000 E(IMPR)=351.681 E(VDW )=130.013 E(CDIH)=22.630 | | E(NOE )=290.287 E(PLAN)=25.309 | ------------------------------------------------------------------------------- NBONDS: found 7697 intra-atom interactions NBONDS: found 7656 intra-atom interactions NBONDS: found 7700 intra-atom interactions NBONDS: found 7651 intra-atom interactions NBONDS: found 7629 intra-atom interactions NBONDS: found 7610 intra-atom interactions NBONDS: found 7635 intra-atom interactions NBONDS: found 7637 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=6203.185 E(kin)=3119.114 temperature=1545.652 | | Etotal =3084.071 grad(E)=143.166 E(BOND)=1007.477 E(ANGL)=1311.293 | | E(DIHE)=0.000 E(IMPR)=364.859 E(VDW )=115.527 E(CDIH)=22.388 | | E(NOE )=237.465 E(PLAN)=25.062 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03043 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 31.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1450.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.810563 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.186667 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7647 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6213.811 E(kin)=3119.114 temperature=1545.652 | | Etotal =3094.696 grad(E)=143.166 E(BOND)=1007.477 E(ANGL)=1311.293 | | E(DIHE)=0.000 E(IMPR)=364.859 E(VDW )=126.152 E(CDIH)=22.388 | | E(NOE )=237.465 E(PLAN)=25.062 | ------------------------------------------------------------------------------- NBONDS: found 7663 intra-atom interactions NBONDS: found 7694 intra-atom interactions NBONDS: found 7731 intra-atom interactions NBONDS: found 7747 intra-atom interactions NBONDS: found 7716 intra-atom interactions NBONDS: found 7724 intra-atom interactions NBONDS: found 7739 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5987.080 E(kin)=3033.193 temperature=1503.075 | | Etotal =2953.886 grad(E)=135.205 E(BOND)=881.649 E(ANGL)=1345.397 | | E(DIHE)=0.000 E(IMPR)=333.934 E(VDW )=159.341 E(CDIH)=2.519 | | E(NOE )=208.914 E(PLAN)=22.133 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.03660 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 32.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1400.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.807831 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.213273 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7740 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=6002.302 E(kin)=3033.193 temperature=1503.075 | | Etotal =2969.109 grad(E)=135.204 E(BOND)=881.649 E(ANGL)=1345.397 | | E(DIHE)=0.000 E(IMPR)=333.934 E(VDW )=174.563 E(CDIH)=2.519 | | E(NOE )=208.914 E(PLAN)=22.133 | ------------------------------------------------------------------------------- NBONDS: found 7751 intra-atom interactions NBONDS: found 7745 intra-atom interactions NBONDS: found 7773 intra-atom interactions NBONDS: found 7795 intra-atom interactions NBONDS: found 7767 intra-atom interactions NBONDS: found 7746 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5833.515 E(kin)=2678.429 temperature=1327.274 | | Etotal =3155.086 grad(E)=143.482 E(BOND)=1016.636 E(ANGL)=1350.697 | | E(DIHE)=0.000 E(IMPR)=360.341 E(VDW )=133.943 E(CDIH)=13.941 | | E(NOE )=255.435 E(PLAN)=24.092 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.948053 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 33.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1350.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.805108 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.243672 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7775 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5845.552 E(kin)=2678.429 temperature=1327.274 | | Etotal =3167.123 grad(E)=143.485 E(BOND)=1016.636 E(ANGL)=1350.697 | | E(DIHE)=0.000 E(IMPR)=360.341 E(VDW )=145.979 E(CDIH)=13.941 | | E(NOE )=255.435 E(PLAN)=24.092 | ------------------------------------------------------------------------------- NBONDS: found 7770 intra-atom interactions NBONDS: found 7784 intra-atom interactions NBONDS: found 7791 intra-atom interactions NBONDS: found 7794 intra-atom interactions NBONDS: found 7804 intra-atom interactions NBONDS: found 7835 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5610.660 E(kin)=2786.675 temperature=1380.914 | | Etotal =2823.985 grad(E)=129.145 E(BOND)=889.100 E(ANGL)=1186.913 | | E(DIHE)=0.000 E(IMPR)=300.749 E(VDW )=133.482 E(CDIH)=24.055 | | E(NOE )=265.297 E(PLAN)=24.390 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02290 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 34.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1300.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.802394 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.278404 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7840 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5622.302 E(kin)=2786.675 temperature=1380.914 | | Etotal =2835.628 grad(E)=129.144 E(BOND)=889.100 E(ANGL)=1186.913 | | E(DIHE)=0.000 E(IMPR)=300.749 E(VDW )=145.125 E(CDIH)=24.055 | | E(NOE )=265.297 E(PLAN)=24.390 | ------------------------------------------------------------------------------- NBONDS: found 7904 intra-atom interactions NBONDS: found 7903 intra-atom interactions NBONDS: found 7892 intra-atom interactions NBONDS: found 7932 intra-atom interactions NBONDS: found 7962 intra-atom interactions NBONDS: found 7978 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5430.456 E(kin)=2648.411 temperature=1312.399 | | Etotal =2782.045 grad(E)=133.045 E(BOND)=834.112 E(ANGL)=1203.600 | | E(DIHE)=0.000 E(IMPR)=328.759 E(VDW )=173.613 E(CDIH)=24.608 | | E(NOE )=184.369 E(PLAN)=32.983 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00954 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 35.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1250.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.799689 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.318086 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7961 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5446.323 E(kin)=2648.411 temperature=1312.399 | | Etotal =2797.912 grad(E)=133.060 E(BOND)=834.112 E(ANGL)=1203.600 | | E(DIHE)=0.000 E(IMPR)=328.759 E(VDW )=189.481 E(CDIH)=24.608 | | E(NOE )=184.369 E(PLAN)=32.983 | ------------------------------------------------------------------------------- NBONDS: found 7923 intra-atom interactions NBONDS: found 7961 intra-atom interactions NBONDS: found 7941 intra-atom interactions NBONDS: found 7889 intra-atom interactions NBONDS: found 7855 intra-atom interactions NBONDS: found 7828 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=5141.565 E(kin)=2565.289 temperature=1271.209 | | Etotal =2576.276 grad(E)=129.725 E(BOND)=814.803 E(ANGL)=1104.670 | | E(DIHE)=0.000 E(IMPR)=307.110 E(VDW )=141.722 E(CDIH)=8.417 | | E(NOE )=172.308 E(PLAN)=27.246 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01697 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 36.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1200.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.796994 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.363424 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7818 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=5154.124 E(kin)=2565.289 temperature=1271.209 | | Etotal =2588.835 grad(E)=129.731 E(BOND)=814.803 E(ANGL)=1104.670 | | E(DIHE)=0.000 E(IMPR)=307.110 E(VDW )=154.281 E(CDIH)=8.417 | | E(NOE )=172.308 E(PLAN)=27.246 | ------------------------------------------------------------------------------- NBONDS: found 7837 intra-atom interactions NBONDS: found 7852 intra-atom interactions NBONDS: found 7851 intra-atom interactions NBONDS: found 7850 intra-atom interactions NBONDS: found 7869 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4985.493 E(kin)=2475.736 temperature=1226.831 | | Etotal =2509.756 grad(E)=127.978 E(BOND)=808.180 E(ANGL)=1020.272 | | E(DIHE)=0.000 E(IMPR)=296.526 E(VDW )=138.072 E(CDIH)=16.969 | | E(NOE )=211.511 E(PLAN)=18.227 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02236 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 37.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1150.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.794308 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.415225 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7870 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4997.062 E(kin)=2475.736 temperature=1226.831 | | Etotal =2521.325 grad(E)=127.981 E(BOND)=808.180 E(ANGL)=1020.272 | | E(DIHE)=0.000 E(IMPR)=296.526 E(VDW )=149.641 E(CDIH)=16.969 | | E(NOE )=211.511 E(PLAN)=18.227 | ------------------------------------------------------------------------------- NBONDS: found 7830 intra-atom interactions NBONDS: found 7812 intra-atom interactions NBONDS: found 7763 intra-atom interactions NBONDS: found 7748 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4823.475 E(kin)=2367.917 temperature=1173.402 | | Etotal =2455.559 grad(E)=123.274 E(BOND)=805.465 E(ANGL)=1003.625 | | E(DIHE)=0.000 E(IMPR)=295.453 E(VDW )=120.770 E(CDIH)=19.139 | | E(NOE )=189.140 E(PLAN)=21.967 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02035 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 38.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1100.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.791630 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.474408 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7766 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4833.170 E(kin)=2367.917 temperature=1173.402 | | Etotal =2465.253 grad(E)=123.276 E(BOND)=805.465 E(ANGL)=1003.625 | | E(DIHE)=0.000 E(IMPR)=295.453 E(VDW )=130.465 E(CDIH)=19.139 | | E(NOE )=189.140 E(PLAN)=21.967 | ------------------------------------------------------------------------------- NBONDS: found 7756 intra-atom interactions NBONDS: found 7767 intra-atom interactions NBONDS: found 7775 intra-atom interactions NBONDS: found 7757 intra-atom interactions NBONDS: found 7757 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4563.719 E(kin)=2216.347 temperature=1098.293 | | Etotal =2347.372 grad(E)=121.404 E(BOND)=730.732 E(ANGL)=993.379 | | E(DIHE)=0.000 E(IMPR)=277.063 E(VDW )=121.994 E(CDIH)=6.272 | | E(NOE )=201.543 E(PLAN)=16.390 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.998448 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 39.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1050.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.788962 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.542028 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7751 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4573.419 E(kin)=2216.347 temperature=1098.293 | | Etotal =2357.073 grad(E)=121.412 E(BOND)=730.732 E(ANGL)=993.379 | | E(DIHE)=0.000 E(IMPR)=277.063 E(VDW )=131.694 E(CDIH)=6.272 | | E(NOE )=201.543 E(PLAN)=16.390 | ------------------------------------------------------------------------------- NBONDS: found 7686 intra-atom interactions NBONDS: found 7629 intra-atom interactions NBONDS: found 7662 intra-atom interactions NBONDS: found 7619 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4419.546 E(kin)=2080.191 temperature=1030.822 | | Etotal =2339.355 grad(E)=120.835 E(BOND)=736.041 E(ANGL)=997.164 | | E(DIHE)=0.000 E(IMPR)=273.931 E(VDW )=112.460 E(CDIH)=10.271 | | E(NOE )=189.625 E(PLAN)=19.863 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981735 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 40.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 1000.00 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.786303 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.619285 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7618 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4428.132 E(kin)=2080.191 temperature=1030.822 | | Etotal =2347.941 grad(E)=120.847 E(BOND)=736.041 E(ANGL)=997.164 | | E(DIHE)=0.000 E(IMPR)=273.931 E(VDW )=121.046 E(CDIH)=10.271 | | E(NOE )=189.625 E(PLAN)=19.863 | ------------------------------------------------------------------------------- NBONDS: found 7647 intra-atom interactions NBONDS: found 7657 intra-atom interactions NBONDS: found 7644 intra-atom interactions NBONDS: found 7700 intra-atom interactions NBONDS: found 7694 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4271.806 E(kin)=2071.559 temperature=1026.544 | | Etotal =2200.248 grad(E)=113.202 E(BOND)=646.907 E(ANGL)=906.295 | | E(DIHE)=0.000 E(IMPR)=306.777 E(VDW )=141.144 E(CDIH)=9.429 | | E(NOE )=165.389 E(PLAN)=24.308 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02654 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 41.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 950.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.783652 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.707555 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7694 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4282.797 E(kin)=2071.559 temperature=1026.544 | | Etotal =2211.238 grad(E)=113.205 E(BOND)=646.907 E(ANGL)=906.295 | | E(DIHE)=0.000 E(IMPR)=306.777 E(VDW )=152.134 E(CDIH)=9.429 | | E(NOE )=165.389 E(PLAN)=24.308 | ------------------------------------------------------------------------------- NBONDS: found 7708 intra-atom interactions NBONDS: found 7712 intra-atom interactions NBONDS: found 7724 intra-atom interactions NBONDS: found 7717 intra-atom interactions NBONDS: found 7719 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=4038.984 E(kin)=1881.886 temperature=932.553 | | Etotal =2157.098 grad(E)=114.493 E(BOND)=646.809 E(ANGL)=871.599 | | E(DIHE)=0.000 E(IMPR)=316.493 E(VDW )=159.666 E(CDIH)=13.494 | | E(NOE )=132.479 E(PLAN)=16.557 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.981635 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 42.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 900.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.781011 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.808405 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7718 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=4052.096 E(kin)=1881.886 temperature=932.553 | | Etotal =2170.210 grad(E)=114.503 E(BOND)=646.809 E(ANGL)=871.599 | | E(DIHE)=0.000 E(IMPR)=316.493 E(VDW )=172.778 E(CDIH)=13.494 | | E(NOE )=132.479 E(PLAN)=16.557 | ------------------------------------------------------------------------------- NBONDS: found 7678 intra-atom interactions NBONDS: found 7593 intra-atom interactions NBONDS: found 7599 intra-atom interactions NBONDS: found 7563 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3818.412 E(kin)=1749.539 temperature=866.970 | | Etotal =2068.873 grad(E)=111.302 E(BOND)=647.381 E(ANGL)=840.704 | | E(DIHE)=0.000 E(IMPR)=261.357 E(VDW )=128.277 E(CDIH)=16.463 | | E(NOE )=163.690 E(PLAN)=11.001 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.963300 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 43.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 850.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.778378 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 0.923631 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7556 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3828.425 E(kin)=1749.539 temperature=866.970 | | Etotal =2078.886 grad(E)=111.307 E(BOND)=647.381 E(ANGL)=840.704 | | E(DIHE)=0.000 E(IMPR)=261.357 E(VDW )=138.290 E(CDIH)=16.463 | | E(NOE )=163.690 E(PLAN)=11.001 | ------------------------------------------------------------------------------- NBONDS: found 7563 intra-atom interactions NBONDS: found 7548 intra-atom interactions NBONDS: found 7545 intra-atom interactions NBONDS: found 7522 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3579.147 E(kin)=1745.821 temperature=865.128 | | Etotal =1833.326 grad(E)=105.942 E(BOND)=546.718 E(ANGL)=767.567 | | E(DIHE)=0.000 E(IMPR)=225.436 E(VDW )=131.256 E(CDIH)=5.506 | | E(NOE )=137.916 E(PLAN)=18.928 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01780 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 44.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 800.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.775755 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.05528 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7525 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3588.922 E(kin)=1745.821 temperature=865.128 | | Etotal =1843.101 grad(E)=105.946 E(BOND)=546.718 E(ANGL)=767.567 | | E(DIHE)=0.000 E(IMPR)=225.436 E(VDW )=141.032 E(CDIH)=5.506 | | E(NOE )=137.916 E(PLAN)=18.928 | ------------------------------------------------------------------------------- NBONDS: found 7495 intra-atom interactions NBONDS: found 7500 intra-atom interactions NBONDS: found 7531 intra-atom interactions NBONDS: found 7541 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3400.644 E(kin)=1627.030 temperature=806.262 | | Etotal =1773.614 grad(E)=102.786 E(BOND)=496.635 E(ANGL)=786.122 | | E(DIHE)=0.000 E(IMPR)=214.909 E(VDW )=152.926 E(CDIH)=5.126 | | E(NOE )=102.886 E(PLAN)=15.011 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00783 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 45.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 750.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.773140 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.20569 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7541 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3412.432 E(kin)=1627.030 temperature=806.262 | | Etotal =1785.402 grad(E)=102.800 E(BOND)=496.635 E(ANGL)=786.122 | | E(DIHE)=0.000 E(IMPR)=214.909 E(VDW )=164.713 E(CDIH)=5.126 | | E(NOE )=102.886 E(PLAN)=15.011 | ------------------------------------------------------------------------------- NBONDS: found 7524 intra-atom interactions NBONDS: found 7521 intra-atom interactions NBONDS: found 7559 intra-atom interactions NBONDS: found 7563 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3224.599 E(kin)=1533.697 temperature=760.011 | | Etotal =1690.902 grad(E)=100.148 E(BOND)=515.711 E(ANGL)=652.622 | | E(DIHE)=0.000 E(IMPR)=230.314 E(VDW )=141.122 E(CDIH)=1.385 | | E(NOE )=130.039 E(PLAN)=19.709 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01335 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 46.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 700.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.770534 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.37755 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7575 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3234.777 E(kin)=1533.697 temperature=760.011 | | Etotal =1701.080 grad(E)=100.155 E(BOND)=515.711 E(ANGL)=652.622 | | E(DIHE)=0.000 E(IMPR)=230.314 E(VDW )=151.300 E(CDIH)=1.385 | | E(NOE )=130.039 E(PLAN)=19.709 | ------------------------------------------------------------------------------- NBONDS: found 7615 intra-atom interactions NBONDS: found 7613 intra-atom interactions NBONDS: found 7609 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=3085.857 E(kin)=1445.985 temperature=716.546 | | Etotal =1639.872 grad(E)=100.110 E(BOND)=481.719 E(ANGL)=647.248 | | E(DIHE)=0.000 E(IMPR)=203.549 E(VDW )=140.179 E(CDIH)=10.995 | | E(NOE )=131.330 E(PLAN)=24.852 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02364 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 47.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 650.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.767937 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.57389 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7616 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=3095.910 E(kin)=1445.985 temperature=716.546 | | Etotal =1649.925 grad(E)=100.124 E(BOND)=481.719 E(ANGL)=647.248 | | E(DIHE)=0.000 E(IMPR)=203.549 E(VDW )=150.232 E(CDIH)=10.995 | | E(NOE )=131.330 E(PLAN)=24.852 | ------------------------------------------------------------------------------- NBONDS: found 7587 intra-atom interactions NBONDS: found 7567 intra-atom interactions NBONDS: found 7537 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2911.577 E(kin)=1305.510 temperature=646.935 | | Etotal =1606.067 grad(E)=94.459 E(BOND)=430.031 E(ANGL)=684.265 | | E(DIHE)=0.000 E(IMPR)=207.757 E(VDW )=151.427 E(CDIH)=4.848 | | E(NOE )=109.032 E(PLAN)=18.707 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.995285 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 48.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 600.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.765348 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 1.79823 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7580 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2922.306 E(kin)=1305.510 temperature=646.935 | | Etotal =1616.796 grad(E)=94.467 E(BOND)=430.031 E(ANGL)=684.265 | | E(DIHE)=0.000 E(IMPR)=207.757 E(VDW )=162.156 E(CDIH)=4.848 | | E(NOE )=109.032 E(PLAN)=18.707 | ------------------------------------------------------------------------------- NBONDS: found 7563 intra-atom interactions NBONDS: found 7500 intra-atom interactions NBONDS: found 7511 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2708.685 E(kin)=1192.782 temperature=591.074 | | Etotal =1515.902 grad(E)=94.850 E(BOND)=431.790 E(ANGL)=629.334 | | E(DIHE)=0.000 E(IMPR)=164.229 E(VDW )=160.653 E(CDIH)=9.895 | | E(NOE )=101.463 E(PLAN)=18.539 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.985123 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 49.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 550.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.762769 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.05454 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7509 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2719.948 E(kin)=1192.782 temperature=591.074 | | Etotal =1527.165 grad(E)=94.863 E(BOND)=431.790 E(ANGL)=629.334 | | E(DIHE)=0.000 E(IMPR)=164.229 E(VDW )=171.916 E(CDIH)=9.895 | | E(NOE )=101.463 E(PLAN)=18.539 | ------------------------------------------------------------------------------- NBONDS: found 7522 intra-atom interactions NBONDS: found 7463 intra-atom interactions NBONDS: found 7512 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2518.439 E(kin)=1102.116 temperature=546.145 | | Etotal =1416.323 grad(E)=89.492 E(BOND)=399.647 E(ANGL)=532.332 | | E(DIHE)=0.000 E(IMPR)=177.432 E(VDW )=155.292 E(CDIH)=7.503 | | E(NOE )=132.178 E(PLAN)=11.940 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 0.992990 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 50.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.760198 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.34738 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7515 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2529.219 E(kin)=1102.116 temperature=546.145 | | Etotal =1427.103 grad(E)=89.501 E(BOND)=399.647 E(ANGL)=532.332 | | E(DIHE)=0.000 E(IMPR)=177.432 E(VDW )=166.072 E(CDIH)=7.503 | | E(NOE )=132.178 E(PLAN)=11.940 | ------------------------------------------------------------------------------- NBONDS: found 7533 intra-atom interactions NBONDS: found 7561 intra-atom interactions NBONDS: found 7554 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2301.128 E(kin)=1032.889 temperature=511.840 | | Etotal =1268.238 grad(E)=82.933 E(BOND)=334.313 E(ANGL)=520.150 | | E(DIHE)=0.000 E(IMPR)=141.005 E(VDW )=156.481 E(CDIH)=7.022 | | E(NOE )=95.851 E(PLAN)=13.414 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02368 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 51.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.757635 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 2.68196 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7528 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2311.850 E(kin)=1032.889 temperature=511.840 | | Etotal =1278.960 grad(E)=82.936 E(BOND)=334.313 E(ANGL)=520.150 | | E(DIHE)=0.000 E(IMPR)=141.005 E(VDW )=167.203 E(CDIH)=7.022 | | E(NOE )=95.851 E(PLAN)=13.414 | ------------------------------------------------------------------------------- NBONDS: found 7452 intra-atom interactions NBONDS: found 7463 intra-atom interactions NBONDS: found 7478 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=2096.603 E(kin)=926.472 temperature=459.106 | | Etotal =1170.131 grad(E)=79.011 E(BOND)=312.265 E(ANGL)=477.409 | | E(DIHE)=0.000 E(IMPR)=117.298 E(VDW )=151.176 E(CDIH)=5.471 | | E(NOE )=91.749 E(PLAN)=14.763 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.02024 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 52.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.755082 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.06423 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7480 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=2107.420 E(kin)=926.472 temperature=459.106 | | Etotal =1180.948 grad(E)=79.018 E(BOND)=312.265 E(ANGL)=477.409 | | E(DIHE)=0.000 E(IMPR)=117.298 E(VDW )=161.993 E(CDIH)=5.471 | | E(NOE )=91.749 E(PLAN)=14.763 | ------------------------------------------------------------------------------- NBONDS: found 7478 intra-atom interactions NBONDS: found 7487 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1920.078 E(kin)=813.949 temperature=403.346 | | Etotal =1106.128 grad(E)=75.100 E(BOND)=273.061 E(ANGL)=440.102 | | E(DIHE)=0.000 E(IMPR)=136.982 E(VDW )=154.213 E(CDIH)=2.142 | | E(NOE )=84.034 E(PLAN)=15.594 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00837 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 53.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.752537 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 3.50099 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7489 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1930.705 E(kin)=813.949 temperature=403.346 | | Etotal =1116.756 grad(E)=75.109 E(BOND)=273.061 E(ANGL)=440.102 | | E(DIHE)=0.000 E(IMPR)=136.982 E(VDW )=164.841 E(CDIH)=2.142 | | E(NOE )=84.034 E(PLAN)=15.594 | ------------------------------------------------------------------------------- NBONDS: found 7489 intra-atom interactions NBONDS: found 7474 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1721.099 E(kin)=708.664 temperature=351.173 | | Etotal =1012.435 grad(E)=72.954 E(BOND)=263.902 E(ANGL)=367.729 | | E(DIHE)=0.000 E(IMPR)=102.525 E(VDW )=154.414 E(CDIH)=5.468 | | E(NOE )=106.741 E(PLAN)=11.656 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.00335 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> stop X-PLOR> end if X-PLOR> X-PLOR>end loop cool X-PLOR>while ($i_cool < $ncycle) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($i_cool=$i_cool+1) EVALUATE: symbol $I_COOL set to 54.0000 (real) X-PLOR> evaluate ($bath=$bath - $tempstep) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> evaluate ($radius=max($fin_rad,$radius*$radfact)) EVALUATE: symbol $RADIUS set to 0.750000 (real) X-PLOR> evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) EVALUATE: symbol $K_VDW set to 4.00000 (real) X-PLOR> X-PLOR> parameter nbonds repel=$radius end end X-PLOR> constraints interaction (all) (all) weights * 1 vdw $k_vdw end end SELRPN: 677 atoms have been selected out of 677 SELRPN: 677 atoms have been selected out of 677 X-PLOR> dynamics verlet DYNAmics> nstep=$nstep time=$cool_timestep iasvel=current firstt=$bath DYNAmics> tcoup=true tbath=$bath nprint=$nstep iprfrq=0 DYNAmics> end DYNAMC: number of degrees of freedom= 2031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CODBON: bond type-based parameters retrieved CODANG: angle type-based parameters retrieved CODIMP: improper type-based parameters retrieved NBUPDA: type-based van der Waals parameters retrieved. NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2027 exclusions and 0 interactions(1-4) NBONDS: found 7482 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=1731.948 E(kin)=708.664 temperature=351.173 | | Etotal =1023.284 grad(E)=72.985 E(BOND)=263.902 E(ANGL)=367.729 | | E(DIHE)=0.000 E(IMPR)=102.525 E(VDW )=165.263 E(CDIH)=5.468 | | E(NOE )=106.741 E(PLAN)=11.656 | ------------------------------------------------------------------------------- NBONDS: found 7518 intra-atom interactions --------------- step= 138 at 0.27600 ps -------------------------------- | E(kin)+E(total)=1520.928 E(kin)=637.074 temperature=315.697 | | Etotal =883.854 grad(E)=62.150 E(BOND)=182.686 E(ANGL)=356.209 | | E(DIHE)=0.000 E(IMPR)=91.308 E(VDW )=159.800 E(CDIH)=3.542 | | E(NOE )=79.285 E(PLAN)=11.023 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00001 0.00001 0.00000 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> ! Abort condition. X-PLOR> X-PLOR> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.05232 (real) X-PLOR> if ($critical > 10) then NEXTCD: condition evaluated as false X-PLOR> display Rerun job with smaller timestep (i.e., 0.003) X-PLOR> 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 =381.692 grad(E)=8.961 E(BOND)=14.347 E(ANGL)=111.245 | | E(DIHE)=0.000 E(IMPR)=26.887 E(VDW )=152.075 E(CDIH)=1.876 | | E(NOE )=64.083 E(PLAN)=11.178 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =347.479 grad(E)=5.134 E(BOND)=9.137 E(ANGL)=96.819 | | E(DIHE)=0.000 E(IMPR)=19.911 E(VDW )=148.801 E(CDIH)=1.172 | | E(NOE )=61.009 E(PLAN)=10.629 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =336.484 grad(E)=2.918 E(BOND)=8.244 E(ANGL)=93.874 | | E(DIHE)=0.000 E(IMPR)=17.473 E(VDW )=145.999 E(CDIH)=1.046 | | E(NOE )=59.560 E(PLAN)=10.287 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =329.868 grad(E)=2.973 E(BOND)=8.232 E(ANGL)=90.711 | | E(DIHE)=0.000 E(IMPR)=16.314 E(VDW )=145.876 E(CDIH)=0.924 | | E(NOE )=58.003 E(PLAN)=9.808 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =325.245 grad(E)=1.948 E(BOND)=7.799 E(ANGL)=88.654 | | E(DIHE)=0.000 E(IMPR)=15.826 E(VDW )=143.701 E(CDIH)=0.926 | | E(NOE )=58.917 E(PLAN)=9.422 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =321.408 grad(E)=1.467 E(BOND)=7.570 E(ANGL)=86.672 | | E(DIHE)=0.000 E(IMPR)=15.677 E(VDW )=142.917 E(CDIH)=1.031 | | E(NOE )=58.410 E(PLAN)=9.132 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =318.847 grad(E)=1.637 E(BOND)=7.490 E(ANGL)=86.303 | | E(DIHE)=0.000 E(IMPR)=15.769 E(VDW )=141.114 E(CDIH)=1.207 | | E(NOE )=57.927 E(PLAN)=9.037 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =316.655 grad(E)=1.278 E(BOND)=6.992 E(ANGL)=86.549 | | E(DIHE)=0.000 E(IMPR)=15.874 E(VDW )=140.845 E(CDIH)=1.165 | | E(NOE )=56.213 E(PLAN)=9.015 | ------------------------------------------------------------------------------- --------------- cycle= 225 ------ stepsize= 0.0000 ----------------------- | Etotal =314.782 grad(E)=1.351 E(BOND)=7.340 E(ANGL)=85.956 | | E(DIHE)=0.000 E(IMPR)=15.577 E(VDW )=140.867 E(CDIH)=1.134 | | E(NOE )=54.921 E(PLAN)=8.987 | ------------------------------------------------------------------------------- NBONDS: found 7521 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =312.864 grad(E)=0.937 E(BOND)=7.073 E(ANGL)=84.958 | | E(DIHE)=0.000 E(IMPR)=15.397 E(VDW )=140.805 E(CDIH)=1.079 | | E(NOE )=54.538 E(PLAN)=9.013 | ------------------------------------------------------------------------------- --------------- cycle= 275 ------ stepsize= 0.0000 ----------------------- | Etotal =311.697 grad(E)=1.128 E(BOND)=6.962 E(ANGL)=84.877 | | E(DIHE)=0.000 E(IMPR)=15.799 E(VDW )=139.933 E(CDIH)=1.135 | | E(NOE )=54.018 E(PLAN)=8.974 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =310.706 grad(E)=1.374 E(BOND)=6.845 E(ANGL)=84.749 | | E(DIHE)=0.000 E(IMPR)=15.595 E(VDW )=139.319 E(CDIH)=1.151 | | E(NOE )=53.981 E(PLAN)=9.066 | ------------------------------------------------------------------------------- --------------- cycle= 325 ------ stepsize= 0.0000 ----------------------- | Etotal =309.962 grad(E)=0.930 E(BOND)=6.931 E(ANGL)=84.518 | | E(DIHE)=0.000 E(IMPR)=15.502 E(VDW )=139.253 E(CDIH)=1.097 | | E(NOE )=53.570 E(PLAN)=9.092 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =309.252 grad(E)=0.666 E(BOND)=6.816 E(ANGL)=84.360 | | E(DIHE)=0.000 E(IMPR)=15.528 E(VDW )=139.701 E(CDIH)=1.070 | | E(NOE )=52.773 E(PLAN)=9.003 | ------------------------------------------------------------------------------- --------------- cycle= 375 ------ stepsize= 0.0000 ----------------------- | Etotal =308.602 grad(E)=0.965 E(BOND)=6.693 E(ANGL)=84.342 | | E(DIHE)=0.000 E(IMPR)=15.393 E(VDW )=139.120 E(CDIH)=1.136 | | E(NOE )=53.080 E(PLAN)=8.838 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =307.927 grad(E)=0.856 E(BOND)=6.596 E(ANGL)=84.144 | | E(DIHE)=0.000 E(IMPR)=15.494 E(VDW )=138.363 E(CDIH)=1.207 | | E(NOE )=53.288 E(PLAN)=8.837 | ------------------------------------------------------------------------------- --------------- cycle= 425 ------ stepsize= 0.0000 ----------------------- | Etotal =307.384 grad(E)=0.709 E(BOND)=6.552 E(ANGL)=84.300 | | E(DIHE)=0.000 E(IMPR)=15.465 E(VDW )=138.670 E(CDIH)=1.266 | | E(NOE )=52.258 E(PLAN)=8.874 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =306.913 grad(E)=0.655 E(BOND)=6.647 E(ANGL)=84.247 | | E(DIHE)=0.000 E(IMPR)=15.480 E(VDW )=138.348 E(CDIH)=1.309 | | E(NOE )=52.024 E(PLAN)=8.859 | ------------------------------------------------------------------------------- --------------- cycle= 475 ------ stepsize= 0.0000 ----------------------- | Etotal =306.540 grad(E)=0.597 E(BOND)=6.548 E(ANGL)=84.447 | | E(DIHE)=0.000 E(IMPR)=15.542 E(VDW )=138.217 E(CDIH)=1.362 | | E(NOE )=51.641 E(PLAN)=8.782 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =306.267 grad(E)=0.584 E(BOND)=6.586 E(ANGL)=84.665 | | E(DIHE)=0.000 E(IMPR)=15.535 E(VDW )=137.983 E(CDIH)=1.398 | | E(NOE )=51.341 E(PLAN)=8.760 | ------------------------------------------------------------------------------- --------------- cycle= 525 ------ stepsize= 0.0000 ----------------------- | Etotal =306.026 grad(E)=0.523 E(BOND)=6.595 E(ANGL)=84.675 | | E(DIHE)=0.000 E(IMPR)=15.484 E(VDW )=137.787 E(CDIH)=1.433 | | E(NOE )=51.310 E(PLAN)=8.741 | ------------------------------------------------------------------------------- --------------- cycle= 550 ------ stepsize= 0.0001 ----------------------- | Etotal =305.764 grad(E)=0.542 E(BOND)=6.547 E(ANGL)=84.738 | | E(DIHE)=0.000 E(IMPR)=15.579 E(VDW )=137.601 E(CDIH)=1.433 | | E(NOE )=51.140 E(PLAN)=8.728 | ------------------------------------------------------------------------------- --------------- cycle= 575 ------ stepsize= 0.0000 ----------------------- | Etotal =305.592 grad(E)=0.433 E(BOND)=6.560 E(ANGL)=84.739 | | E(DIHE)=0.000 E(IMPR)=15.560 E(VDW )=137.509 E(CDIH)=1.372 | | E(NOE )=51.087 E(PLAN)=8.764 | ------------------------------------------------------------------------------- --------------- cycle= 600 ------ stepsize= 0.0001 ----------------------- | Etotal =305.443 grad(E)=0.312 E(BOND)=6.532 E(ANGL)=84.721 | | E(DIHE)=0.000 E(IMPR)=15.532 E(VDW )=137.403 E(CDIH)=1.315 | | E(NOE )=51.131 E(PLAN)=8.810 | ------------------------------------------------------------------------------- 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 $RMS_BOND set to 0.199910E-02 (real) X-PLOR>evaluate ($v_bond=$violations) EVALUATE: symbol $V_BOND set to 0.000000E+00 (real) X-PLOR>print threshold=5 angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 C4' |A 9 C3' |A 9 O3' ) 116.570 110.500 6.070 4.994 445.032 Number of violations greater 5.000: 1 RMS deviation= 0.661 X-PLOR>evaluate ($rms_angl=$result) EVALUATE: symbol $RMS_ANGL set to 0.660653 (real) X-PLOR>evaluate ($v_angl=$violations) EVALUATE: symbol $V_ANGL set to 1.00000 (real) X-PLOR>print threshold=15 dihedrals CODDIH: dihedral type-based parameters retrieved (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 15.000: 0 X-PLOR>evaluate ($rms_dihe=$result) EVALUATE: symbol $RMS_DIHE set to 0.000000E+00 (real) X-PLOR>evaluate ($v_dihe=$violations) EVALUATE: symbol $V_DIHE set to 0.000000E+00 (real) X-PLOR>print threshold=5 impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.411 X-PLOR>evaluate ($rms_impr=$result) EVALUATE: symbol $RMS_IMPR set to 0.410605 (real) X-PLOR>evaluate ($v_impr=$violations) EVALUATE: symbol $V_IMPR set to 0.000000E+00 (real) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.307 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.307 E(NOE)= 9.398 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 1 of 928 NOEs NOEPRI: RMS diff. class NIL = 0.023, #(viol.> 0.2)= 1 of 928 NOEs X-PLOR>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.234729E-01 (real) X-PLOR>evaluate ($v_noe=$violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR>print threshold=5 cdih Total number of dihedral angle restraints= 203 overall scale = 800.0000 Number of dihedral angle restraints= 203 Number of violations greater than 5.000: 0 RMS deviation= 0.163 X-PLOR>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.163070 (real) X-PLOR>evaluate ($v_cdih=$violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR>set echo=off message=off end Energy: bond 6.53166, angle 84.7209, dihedral 0, improper 15.532, NOE 51.1307, c-dihedral 1.31549, planar 8.80964, VdW 137.403, total 305.443 RMSD: bond 1.999104E-03, angle 0.660653, dihedral 0, improper 0.410605, NOE 2.347291E-02, c-dihedral 0.16307 Violations: bond 0, angle 1, dihedral 0, improper 0, NOE 1, c-dihedral 0 Handedness -1, enantiomer discrimination 30704:6183.34 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= 495.4000 s X-PLOR: entry time at 17:25:42 17-Aug-96 X-PLOR: exit time at 17:34:07 17-Aug-96