XPLOR-NIH version 2.19 C.D. Schwieters, J.J. Kuszewski, Progr. NMR Spectr. 48, 47-62 (2006). N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih based on X-PLOR 3.851 by A.T. Brunger User: schwitrs on: tan (x86_64/Linux ) at: 24-Jan-08 17:14:33 X-PLOR>remarks MRIGID X-PLOR>remarks test rigid body minimization X-PLOR> X-PLOR>rtf @TOPPAR:toph11.pro end ASSFIL: file /home/schwitrs/xplor/toppar/toph11.pro opened. RTFRDR>REMARKS TOPH11.PRO ( from TOPH10.INP) RTFRDR>REMARKS ============================= RTFRDR>REMARKS Charges and atom order modified for neutral GROUPs. RTFRDR>REMARKS Histidine charges set to Del Bene and Cohen sto-3g calculations. RTFRDR>REMARKS Amide charges set to match the experimental dipole moment. RTFRDR>REMARKS DNA/RNA atoms appended . RTFRDR>REMARKS few atoms never referenced switched off. RTFRDR>REMARKS Default for HIStidines is the doubly protonated state RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @TOPPAR:param11.pro end ASSFIL: file /home/schwitrs/xplor/toppar/param11.pro opened. PARRDR>REMARKS PARAM11.PRO ( from PARAM6A ) PARRDR>REMARKS =========== PARRDR>REMARKS PROTEIN PARAMETERS: PARRDR>REMARKS PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) PARRDR>REMARKS TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) PARRDR>REMARKS LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 PARRDR>REMARKS CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. PARRDR>REMARKS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 PARRDR>REMARKS PARRDR>set echo=false end PARRDR> end X-PLOR> X-PLOR> X-PLOR>segment SEGMENT> name=tryp SEGMENT> setup=true SEGMENT> chain CHAIN> @TOPPAR:toph11.pep ASSFIL: file /home/schwitrs/xplor/toppar/toph11.pep opened. CHAIN>REMARKS TOPH11-MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> TRP MAPIC: Atom numbers being modified SEQUence-element (terminate with END) = end MAPIC: Atom numbers being modified CHAIN> end SEGMENT>end SEGMNT: 1 residues were inserted into segment "TRYP" XPLOR: current counts (number in parenthesis is maximum) NATOM= 19(MAXA= 200) NBOND= 20(MAXB= 100) NTHETA= 28(MAXT= 100) NGRP= 6(MAXGRP= 100) NPHI= 10(MAXP= 100) NIMPHI= 15(MAXIMP= 100) NDON= 4(MAXPAD= 100) NACC= 2(MAXPAD= 100) NNB= 36(MAXNB= 100) X-PLOR> X-PLOR>coor COOR> remarks AND CG 50 STEPS COOR> remarks EPS=R POTENTIAL COOR> natoms 19 COOR> 1 TRP HT1 0.10124 0.57409 -1.38529 TRYP 1 0.00000 X-PLOR> X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR>flags exclude * include xref end X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> atom cdie shift eps=1.0 NBDSET> cutnb=30.0 ctonnb=99.0 ctofnb=99.0 NBDSET> nbxmod=5 vswitch NBDSET> end %NBDSET-ERR: inconsistent CTONNB, CTOFNB given. Reset. %NBDSET-ERR: inconsistent CUTNB, TOLErance, CTOFNB given. Reset. PARRDR>end X-PLOR> X-PLOR> X-PLOR>{* =================================================== *} X-PLOR>{* test rigid body refinement against diffraction data *} X-PLOR>{* =================================================== *} X-PLOR>vector do ( b = 20.0 ) ( all ) SELRPN: 19 atoms have been selected out of 19 X-PLOR> X-PLOR>xrefin XREFINE> a=10.0 b=10.0 c=10.0 alpha=90. beta=90. gamma=90. XREFINE> XREFINE> resolution_limits= 10.0 3.0 XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-x,y+1/2,-z) XREFINE> XREFINE> !! scattering tables, from SCATT input XREFINE> !! XREFINE> SCATter ( chemical C* ) SELRPN: 11 atoms have been selected out of 19 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> XREFINE> SCATter ( chemical N* ) SELRPN: 2 atoms have been selected out of 19 SCATTER_A1= 12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529 XREFINE> XREFINE> SCATter ( chemical O* ) SELRPN: 2 atoms have been selected out of 19 SCATTER_A1= 3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800 XREFINE> XREFINE> SCATter ( chemical S* ) SELRPN: 0 atoms have been selected out of 19 SCATTER_A1= 6.90530 1.46790 5.20340 22.2151 1.43790 .253600 1.58630 56.1720 .866900 XREFINE> XREFINE> nreflections=1000 XREFIN: allocating space for 1000 reflections. XREFINE> reflections REFLection> index -3 -1 0 fobs 678.838 XRRR2: 102 new reflections have been added. XREFINE> XREFINE> method=direct XREFINE> wa=10000 XREFINE> tolerance=0.0 XREFINE> update XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 51 reflections have been deleted. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 XREFINE> do (fobs=fcalc) ( all ) Total of 51 structure factor elements were selected. XREFINE>end X-PLOR> X-PLOR>{* now misorient structure *} X-PLOR>coor translate vector=( 0.3 0.0 0.3 ) end !! this is probably the COOR: translation vector =( 0.300000 0.000000 0.300000 ) COOR: selected coordinates translated X-PLOR>coor rotate vector=( 3. 4. 2. ) angle=2. end !! radius of convergence Rotation matrix = 0.999580 0.013213 -0.025797 -0.012709 0.999727 0.019610 0.026049 -0.019274 0.999475 Corresp. Eulerian angles (theta1,theta2,theta3) 53.5015 1.8569 307.2413 Corresp. spherical polar angles (psi,phi,kappa) 137.9689 146.3099 358.0000 Corresp. rotation angle 2.0000 about axis 0.5571 0.7428 0.3714 Corresp. quaternions 0.9998 0.0097 0.0130 0.0065 COOR: rotation center = 0.000000 0.000000 0.000000 COOR: selected coordinates rotated X-PLOR> !! of the method X-PLOR>minimize rigid nstep=25 drop=1.0 nprint=5 end XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.017 R= 0.202 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.017 R= 0.202 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.017 R= 0.200 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.019 R= 0.187 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.013 R= 0.070 --------------- cycle= 5 -------------------------------------------------- | group= 1 rot/tran=( -0.01 0.00 0.00 -0.27 0.00 -0.27) | | Etotal =59.974 grad(E)=38.544 E(XREF)=59.974 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.005 R= 0.056 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.005 R= 0.054 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.005 R= 0.054 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.006 R= 0.054 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.007 R= 0.054 --------------- cycle= 10 -------------------------------------------------- | group= 1 rot/tran=( -0.04 0.02 -0.02 -0.30 0.00 -0.35) | | Etotal =32.069 grad(E)=31.495 E(XREF)=32.069 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.006 R= 0.052 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.005 R= 0.042 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.001 R= 0.025 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 0.998 R= 0.033 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.025 --------------- cycle= 15 -------------------------------------------------- | group= 1 rot/tran=( -1.06 0.70 -0.71 -0.34 0.00 -0.36) | | Etotal =5.771 grad(E)=13.737 E(XREF)=5.771 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.024 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.002 R= 0.021 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.001 R= 0.010 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.001 R= 0.004 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.004 --------------- cycle= 20 -------------------------------------------------- | group= 1 rot/tran=( -0.86 1.51 -0.88 -0.33 0.00 -0.38) | | Etotal =0.178 grad(E)=2.270 E(XREF)=0.178 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.004 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.004 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.004 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.004 XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.004 --------------- cycle= 25 -------------------------------------------------- | group= 1 rot/tran=( -0.86 1.51 -0.89 -0.33 0.00 -0.37) | | Etotal =0.141 grad(E)=1.933 E(XREF)=0.141 | ------------------------------------------------------------------------------- ZXCGR: NSTEP limit reached XRTEST: number of selected reflections 49 XRFILL: #scatt.= 15 #anomalous= 0 #special pos.= 0 occupancies=1 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.004 RIGID: main coordinates set to best minimum X-PLOR> X-PLOR>coor fit end Fitted coordinate set r' related to original set r by r'=R*r + T This transformation is applied to all coordinates. Translation vector T = ( -0.0020 0.0610 -0.0070) Rotation matrix = 0.999998 0.001922 -0.000560 -0.001925 0.999990 -0.004128 0.000552 0.004129 0.999991 Corresp. Eulerian angles (theta1,theta2,theta3) 172.3905 0.2387 187.7197 Corresp. spherical polar angles (psi,phi,kappa) 96.9549 24.9818 359.7371 Corresp. rotation angle 0.2629 about axis -0.8998 0.1211 0.4192 Corresp. quaternions 1.0000 -0.0021 0.0003 0.0010 R.m.s. diff. between fitted set and comp. set for selected atoms = 0.0000 X-PLOR>coor swap end COOR: selected coordinates swaped (main<->comp) X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR> X-PLOR>{* ====================================================== *} X-PLOR>{* test rigid body refinement against a harmonic gradient *} X-PLOR>{* ====================================================== *} X-PLOR> X-PLOR>constraint fix=( id 4:6 or id 10 ) end SELRPN: 4 atoms have been selected out of 19 X-PLOR>coor rotate vector=( 2. 3. 5. ) angle=100. sele=( not ( id 4:6 or id 10 )) end SELRPN: 15 atoms have been selected out of 19 COOR: using atom subset. Rotation matrix = -0.050106 0.984097 -0.170416 -0.613472 0.104321 0.782796 0.788126 0.143768 0.598489 Corresp. Eulerian angles (theta1,theta2,theta3) 100.3381 53.2383 347.7183 Corresp. spherical polar angles (psi,phi,kappa) 119.1216 111.8014 260.0000 Corresp. rotation angle 100.0000 about axis 0.3244 0.4867 0.8111 Corresp. quaternions 0.6428 0.2485 0.3728 0.6213 COOR: rotation center = 0.000000 0.000000 0.000000 COOR: selected coordinates rotated X-PLOR>coor translate vector=( 3. 20. 10. ) selection=( not ( id 4:6 or id 10 )) end SELRPN: 15 atoms have been selected out of 19 COOR: using atom subset. COOR: translation vector =( 3.000000 20.000000 10.000000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>flags exclude * include bond angle dihedral improper end X-PLOR> X-PLOR>minimize rigid nstep=50 drop=1.0 end --------------- cycle= 1 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =978640.484 grad(E)=9359.029 E(BOND)=976370.847 E(ANGL)=1274.120 | | E(DIHE)=4.124 E(IMPR)=991.393 | ------------------------------------------------------------------------------- --------------- cycle= 2 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =978639.484 grad(E)=9359.024 E(BOND)=976369.847 E(ANGL)=1274.120 | | E(DIHE)=4.124 E(IMPR)=991.393 | ------------------------------------------------------------------------------- --------------- cycle= 3 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =978630.484 grad(E)=9358.981 E(BOND)=976360.848 E(ANGL)=1274.119 | | E(DIHE)=4.124 E(IMPR)=991.392 | ------------------------------------------------------------------------------- --------------- cycle= 4 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =978540.486 grad(E)=9358.549 E(BOND)=976270.860 E(ANGL)=1274.117 | | E(DIHE)=4.124 E(IMPR)=991.385 | ------------------------------------------------------------------------------- --------------- cycle= 5 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 -0.01 -0.01) | | Etotal =977640.746 grad(E)=9354.236 E(BOND)=975371.213 E(ANGL)=1274.095 | | E(DIHE)=4.123 E(IMPR)=991.314 | ------------------------------------------------------------------------------- --------------- cycle= 6 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 -0.01 -0.08 -0.06) | | Etotal =968666.689 grad(E)=9311.104 E(BOND)=966398.095 E(ANGL)=1273.875 | | E(DIHE)=4.118 E(IMPR)=990.600 | ------------------------------------------------------------------------------- --------------- cycle= 7 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.01 -0.07 -0.81 -0.61) | | Etotal =881260.765 grad(E)=8880.043 E(BOND)=879002.156 E(ANGL)=1271.564 | | E(DIHE)=4.064 E(IMPR)=982.981 | ------------------------------------------------------------------------------- --------------- cycle= 8 -------------------------------------------------- | group= 1 rot/tran=( 0.01 0.04 0.11 -0.71 -8.08 -6.13) | | Etotal =240262.998 grad(E)=4618.889 E(BOND)=238248.857 E(ANGL)=1228.682 | | E(DIHE)=2.702 E(IMPR)=782.757 | ------------------------------------------------------------------------------- --------------- cycle= 9 -------------------------------------------------- | group= 1 rot/tran=( 0.02 0.07 0.21 -1.36 -15.49 -11.76) | | Etotal =13477.325 grad(E)=1023.248 E(BOND)=12462.200 E(ANGL)=938.887 | | E(DIHE)=5.675 E(IMPR)=70.563 | ------------------------------------------------------------------------------- --------------- cycle= 10 -------------------------------------------------- | group= 1 rot/tran=( 0.02 0.08 0.22 -1.42 -16.28 -12.36) | | Etotal =10958.703 grad(E)=935.612 E(BOND)=10042.114 E(ANGL)=842.568 | | E(DIHE)=6.575 E(IMPR)=67.445 | ------------------------------------------------------------------------------- --------------- cycle= 11 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.08 0.20 -1.44 -16.49 -12.47) | | Etotal =10764.514 grad(E)=935.460 E(BOND)=9839.294 E(ANGL)=828.793 | | E(DIHE)=9.233 E(IMPR)=87.194 | ------------------------------------------------------------------------------- --------------- cycle= 12 -------------------------------------------------- | group= 1 rot/tran=( -0.02 0.09 0.19 -1.46 -16.61 -12.52) | | Etotal =10737.508 grad(E)=939.261 E(BOND)=9802.557 E(ANGL)=820.847 | | E(DIHE)=10.296 E(IMPR)=103.808 | ------------------------------------------------------------------------------- --------------- cycle= 13 -------------------------------------------------- | group= 1 rot/tran=( -0.06 0.10 0.14 -1.43 -16.59 -12.59) | | Etotal =10721.572 grad(E)=939.120 E(BOND)=9787.311 E(ANGL)=818.778 | | E(DIHE)=10.330 E(IMPR)=105.153 | ------------------------------------------------------------------------------- --------------- cycle= 14 -------------------------------------------------- | group= 1 rot/tran=( -0.07 0.10 0.13 -1.43 -16.59 -12.61) | | Etotal =10720.812 grad(E)=939.262 E(BOND)=9786.694 E(ANGL)=818.241 | | E(DIHE)=10.334 E(IMPR)=105.543 | ------------------------------------------------------------------------------- --------------- cycle= 15 -------------------------------------------------- | group= 1 rot/tran=( -0.17 0.12 0.03 -1.42 -16.59 -12.61) | | Etotal =10694.694 grad(E)=937.933 E(BOND)=9761.876 E(ANGL)=817.379 | | E(DIHE)=10.328 E(IMPR)=105.111 | ------------------------------------------------------------------------------- --------------- cycle= 16 -------------------------------------------------- | group= 1 rot/tran=( -1.05 0.28 -0.86 -1.38 -16.62 -12.61) | | Etotal =10462.261 grad(E)=926.069 E(BOND)=9540.834 E(ANGL)=809.600 | | E(DIHE)=10.248 E(IMPR)=101.579 | ------------------------------------------------------------------------------- --------------- cycle= 17 -------------------------------------------------- | group= 1 rot/tran=( -9.85 1.89 -9.75 -0.97 -16.87 -12.59) | | Etotal =8400.868 grad(E)=814.804 E(BOND)=7574.254 E(ANGL)=730.782 | | E(DIHE)=8.023 E(IMPR)=87.809 | ------------------------------------------------------------------------------- --------------- cycle= 18 -------------------------------------------------- | group= 1 rot/tran=( -41.03 7.60 -41.23 0.51 -17.76 -12.55) | | Etotal =6307.040 grad(E)=648.741 E(BOND)=5481.638 E(ANGL)=540.424 | | E(DIHE)=2.922 E(IMPR)=282.056 | ------------------------------------------------------------------------------- --------------- cycle= 19 -------------------------------------------------- | group= 1 rot/tran=( -32.50 6.03 -32.62 0.10 -17.52 -12.56) | | Etotal =5828.817 grad(E)=646.479 E(BOND)=5168.799 E(ANGL)=560.495 | | E(DIHE)=4.114 E(IMPR)=95.409 | ------------------------------------------------------------------------------- --------------- cycle= 20 -------------------------------------------------- | group= 1 rot/tran=( -69.28 12.75 -69.72 -0.17 -17.95 -13.58) | | Etotal =3669.126 grad(E)=455.112 E(BOND)=2719.623 E(ANGL)=343.586 | | E(DIHE)=8.020 E(IMPR)=597.897 | ------------------------------------------------------------------------------- --------------- cycle= 21 -------------------------------------------------- | group= 1 rot/tran=( -56.96 10.50 -57.29 -0.08 -17.80 -13.24) | | Etotal =3158.548 grad(E)=460.224 E(BOND)=2417.841 E(ANGL)=342.979 | | E(DIHE)=3.614 E(IMPR)=394.113 | ------------------------------------------------------------------------------- --------------- cycle= 22 -------------------------------------------------- | group= 1 rot/tran=( -61.18 11.25 -61.52 -0.73 -16.52 -13.40) | | Etotal =1281.527 grad(E)=269.948 E(BOND)=1053.680 E(ANGL)=139.061 | | E(DIHE)=5.968 E(IMPR)=82.817 | ------------------------------------------------------------------------------- --------------- cycle= 23 -------------------------------------------------- | group= 1 rot/tran=( -60.13 11.07 -60.48 -0.57 -16.83 -13.36) | | Etotal =1069.166 grad(E)=247.301 E(BOND)=838.194 E(ANGL)=144.993 | | E(DIHE)=4.779 E(IMPR)=81.201 | ------------------------------------------------------------------------------- --------------- cycle= 24 -------------------------------------------------- | group= 1 rot/tran=( -60.30 11.08 -60.62 -0.70 -16.86 -13.26) | | Etotal =991.374 grad(E)=238.729 E(BOND)=766.032 E(ANGL)=133.324 | | E(DIHE)=5.974 E(IMPR)=86.045 | ------------------------------------------------------------------------------- --------------- cycle= 25 -------------------------------------------------- | group= 1 rot/tran=( -60.48 11.10 -60.78 -0.85 -16.90 -13.15) | | Etotal =960.686 grad(E)=234.955 E(BOND)=726.578 E(ANGL)=134.780 | | E(DIHE)=7.261 E(IMPR)=92.068 | ------------------------------------------------------------------------------- --------------- cycle= 26 -------------------------------------------------- | group= 1 rot/tran=( -60.54 11.08 -60.79 -0.86 -17.00 -13.18) | | Etotal =957.745 grad(E)=236.376 E(BOND)=715.218 E(ANGL)=140.606 | | E(DIHE)=7.087 E(IMPR)=94.834 | ------------------------------------------------------------------------------- --------------- cycle= 27 -------------------------------------------------- | group= 1 rot/tran=( -60.52 11.09 -60.79 -0.85 -16.96 -13.17) | | Etotal =954.083 grad(E)=235.178 E(BOND)=715.596 E(ANGL)=137.736 | | E(DIHE)=7.166 E(IMPR)=93.585 | ------------------------------------------------------------------------------- --------------- cycle= 28 -------------------------------------------------- | group= 1 rot/tran=( -60.55 11.07 -60.79 -0.86 -16.96 -13.17) | | Etotal =951.758 grad(E)=234.836 E(BOND)=713.494 E(ANGL)=137.500 | | E(DIHE)=7.166 E(IMPR)=93.598 | ------------------------------------------------------------------------------- --------------- cycle= 29 -------------------------------------------------- | group= 1 rot/tran=( -60.86 10.93 -60.81 -0.87 -16.96 -13.18) | | Etotal =931.459 grad(E)=231.833 E(BOND)=695.117 E(ANGL)=135.422 | | E(DIHE)=7.174 E(IMPR)=93.746 | ------------------------------------------------------------------------------- --------------- cycle= 30 -------------------------------------------------- | group= 1 rot/tran=( -63.95 9.55 -61.00 -0.97 -16.92 -13.30) | | Etotal =789.603 grad(E)=209.668 E(BOND)=563.558 E(ANGL)=120.285 | | E(DIHE)=7.202 E(IMPR)=98.558 | ------------------------------------------------------------------------------- --------------- cycle= 31 -------------------------------------------------- | group= 1 rot/tran=( -66.46 8.43 -61.16 -1.05 -16.89 -13.40) | | Etotal =753.250 grad(E)=203.451 E(BOND)=523.063 E(ANGL)=116.370 | | E(DIHE)=7.183 E(IMPR)=106.634 | ------------------------------------------------------------------------------- --------------- cycle= 32 -------------------------------------------------- | group= 1 rot/tran=( -72.31 5.76 -61.47 -0.90 -16.89 -13.33) | | Etotal =423.209 grad(E)=146.728 E(BOND)=258.580 E(ANGL)=70.840 | | E(DIHE)=6.000 E(IMPR)=87.789 | ------------------------------------------------------------------------------- --------------- cycle= 33 -------------------------------------------------- | group= 1 rot/tran=( -82.86 0.97 -62.03 -0.65 -16.88 -13.20) | | Etotal =180.438 grad(E)=82.563 E(BOND)=65.518 E(ANGL)=53.265 | | E(DIHE)=3.617 E(IMPR)=58.038 | ------------------------------------------------------------------------------- --------------- cycle= 34 -------------------------------------------------- | group= 1 rot/tran=( -82.15 1.30 -61.97 -0.55 -16.63 -13.08) | | Etotal =237.605 grad(E)=114.902 E(BOND)=128.108 E(ANGL)=71.430 | | E(DIHE)=3.688 E(IMPR)=34.380 | ------------------------------------------------------------------------------- --------------- cycle= 35 -------------------------------------------------- | group= 1 rot/tran=( -82.67 1.06 -62.01 -0.62 -16.81 -13.17) | | Etotal =171.833 grad(E)=82.139 E(BOND)=61.440 E(ANGL)=55.230 | | E(DIHE)=3.526 E(IMPR)=51.637 | ------------------------------------------------------------------------------- --------------- cycle= 36 -------------------------------------------------- | group= 1 rot/tran=( -82.65 1.07 -62.00 -0.59 -16.81 -13.18) | | Etotal =169.611 grad(E)=83.539 E(BOND)=68.376 E(ANGL)=52.115 | | E(DIHE)=3.509 E(IMPR)=45.611 | ------------------------------------------------------------------------------- --------------- cycle= 37 -------------------------------------------------- | group= 1 rot/tran=( -82.63 1.08 -62.00 -0.56 -16.80 -13.19) | | Etotal =169.055 grad(E)=84.914 E(BOND)=74.557 E(ANGL)=49.936 | | E(DIHE)=3.496 E(IMPR)=41.066 | ------------------------------------------------------------------------------- --------------- cycle= 38 -------------------------------------------------- | group= 1 rot/tran=( -82.65 1.07 -61.98 -0.56 -16.79 -13.20) | | Etotal =168.565 grad(E)=85.603 E(BOND)=76.479 E(ANGL)=48.554 | | E(DIHE)=3.540 E(IMPR)=39.992 | ------------------------------------------------------------------------------- --------------- cycle= 39 -------------------------------------------------- | group= 1 rot/tran=( -82.66 1.07 -61.97 -0.56 -16.79 -13.21) | | Etotal =168.506 grad(E)=86.002 E(BOND)=77.545 E(ANGL)=47.925 | | E(DIHE)=3.560 E(IMPR)=39.477 | ------------------------------------------------------------------------------- --------------- cycle= 40 -------------------------------------------------- | group= 1 rot/tran=( -82.72 1.06 -61.94 -0.56 -16.79 -13.21) | | Etotal =167.415 grad(E)=85.671 E(BOND)=76.861 E(ANGL)=47.851 | | E(DIHE)=3.554 E(IMPR)=39.149 | ------------------------------------------------------------------------------- --------------- cycle= 41 -------------------------------------------------- | group= 1 rot/tran=( -83.25 0.90 -61.61 -0.56 -16.77 -13.21) | | Etotal =158.085 grad(E)=82.806 E(BOND)=71.041 E(ANGL)=47.371 | | E(DIHE)=3.508 E(IMPR)=36.165 | ------------------------------------------------------------------------------- --------------- cycle= 42 -------------------------------------------------- | group= 1 rot/tran=( -88.60 -0.67 -58.37 -0.53 -16.63 -13.24) | | Etotal =107.090 grad(E)=62.629 E(BOND)=39.430 E(ANGL)=55.371 | | E(DIHE)=3.218 E(IMPR)=9.071 | ------------------------------------------------------------------------------- --------------- cycle= 43 -------------------------------------------------- | group= 1 rot/tran=( -94.24 -2.32 -54.95 -0.16 -16.59 -13.12) | | Etotal =138.999 grad(E)=75.615 E(BOND)=62.808 E(ANGL)=41.870 | | E(DIHE)=1.962 E(IMPR)=32.359 | ------------------------------------------------------------------------------- --------------- cycle= 44 -------------------------------------------------- | group= 1 rot/tran=( -90.80 -1.31 -57.03 -0.38 -16.62 -13.20) | | Etotal =86.708 grad(E)=55.396 E(BOND)=33.552 E(ANGL)=37.065 | | E(DIHE)=2.858 E(IMPR)=13.233 | ------------------------------------------------------------------------------- --------------- cycle= 45 -------------------------------------------------- | group= 1 rot/tran=( -91.13 -1.40 -56.83 -0.37 -16.57 -13.19) | | Etotal =85.191 grad(E)=54.123 E(BOND)=28.845 E(ANGL)=35.470 | | E(DIHE)=3.001 E(IMPR)=17.875 | ------------------------------------------------------------------------------- --------------- cycle= 46 -------------------------------------------------- | group= 1 rot/tran=( -91.14 -1.41 -56.82 -0.36 -16.57 -13.19) | | Etotal =85.188 grad(E)=54.093 E(BOND)=28.655 E(ANGL)=35.388 | | E(DIHE)=3.008 E(IMPR)=18.137 | ------------------------------------------------------------------------------- --------------- cycle= 47 -------------------------------------------------- | group= 1 rot/tran=( -91.31 -1.45 -56.71 -0.36 -16.56 -13.21) | | Etotal =84.876 grad(E)=54.316 E(BOND)=29.249 E(ANGL)=33.181 | | E(DIHE)=3.061 E(IMPR)=19.385 | ------------------------------------------------------------------------------- --------------- cycle= 48 -------------------------------------------------- | group= 1 rot/tran=( -91.29 -1.44 -56.72 -0.36 -16.56 -13.21) | | Etotal =84.871 grad(E)=54.270 E(BOND)=29.156 E(ANGL)=33.416 | | E(DIHE)=3.055 E(IMPR)=19.243 | ------------------------------------------------------------------------------- --------------- cycle= 49 -------------------------------------------------- | group= 1 rot/tran=( -91.39 -1.46 -56.65 -0.36 -16.56 -13.21) | | Etotal =84.622 grad(E)=54.132 E(BOND)=28.638 E(ANGL)=33.401 | | E(DIHE)=3.053 E(IMPR)=19.530 | ------------------------------------------------------------------------------- --------------- cycle= 50 -------------------------------------------------- | group= 1 rot/tran=( -92.02 -1.60 -56.20 -0.37 -16.55 -13.21) | | Etotal =83.852 grad(E)=53.684 E(BOND)=25.772 E(ANGL)=33.452 | | E(DIHE)=3.042 E(IMPR)=21.586 | ------------------------------------------------------------------------------- ZXCGR: NSTEP limit reached --------------- cycle= 51 -------------------------------------------------- | group= 1 rot/tran=( -92.02 -1.60 -56.20 -0.37 -16.55 -13.21) | | Etotal =83.852 grad(E)=53.684 E(BOND)=25.772 E(ANGL)=33.452 | | E(DIHE)=3.042 E(IMPR)=21.586 | ------------------------------------------------------------------------------- RIGID: main coordinates set to best minimum X-PLOR>coor fit end Fitted coordinate set r' related to original set r by r'=R*r + T This transformation is applied to all coordinates. Translation vector T = ( -0.0548 0.1561 -0.0895) Rotation matrix = 0.997179 -0.011388 -0.074196 0.023373 0.986393 0.162732 0.071333 -0.164007 0.983877 Corresp. Eulerian angles (theta1,theta2,theta3) 23.5062 10.3027 335.4898 Corresp. spherical polar angles (psi,phi,kappa) 66.1114 6.0728 10.3514 Corresp. rotation angle 10.3514 about axis 0.9092 0.4050 -0.0967 Corresp. quaternions 0.9959 0.0820 0.0365 -0.0087 R.m.s. diff. between fitted set and comp. set for selected atoms = 0.1300 X-PLOR> X-PLOR> X-PLOR>{* now test first derivatives *} X-PLOR>minimize rigid debug= 0.5 1.0 20.0 3.0 2.0 1.0 0.0001 end List of group selections ------ GROUP 1 ----------- TRYP 1 TRP HT1 TRYP 1 TRP HT2 TRYP 1 TRP N TRYP 1 TRP CG TRYP 1 TRP CD2 TRYP 1 TRP CE2 TRYP 1 TRP CD1 TRYP 1 TRP NE1 TRYP 1 TRP HE1 TRYP 1 TRP CZ2 TRYP 1 TRP CZ3 TRYP 1 TRP CH2 TRYP 1 TRP C TRYP 1 TRP OT1 TRYP 1 TRP OT2 Performing finite difference test Group 1 fin.dif.= 126.6220 -56.5543 -6.9363 10234.7397 6045.6593 2869.4896 analyt. = 126.6220 -56.5543 -6.9363 10234.7397 6045.6593 2869.4896 X-PLOR> X-PLOR>{* now test multiple groups *} X-PLOR>constraint fix=( not all ) end SELRPN: 0 atoms have been selected out of 19 X-PLOR>minimize rigid RIGID> group=( id 1:4 ) SELRPN: 4 atoms have been selected out of 19 RIGID> group=( id 5:6 ) SELRPN: 2 atoms have been selected out of 19 RIGID> group=( id 7:12 ) SELRPN: 6 atoms have been selected out of 19 RIGID> debug List of group selections ------ GROUP 1 ----------- TRYP 1 TRP HT1 TRYP 1 TRP HT2 TRYP 1 TRP N TRYP 1 TRP HT3 ------ GROUP 2 ----------- TRYP 1 TRP CA TRYP 1 TRP CB ------ GROUP 3 ----------- TRYP 1 TRP CG TRYP 1 TRP CD2 TRYP 1 TRP CE2 TRYP 1 TRP CE3 TRYP 1 TRP CD1 TRYP 1 TRP NE1 Performing finite difference test thetaz= 0.5 1.0 20.0 3.0 2.0 1.0 thetaz= 0.5 1.0 20.0 3.0 2.0 1.0 thetaz= 0.5 1.0 20.0 3.0 2.0 1.0 0.0001 Group 1 fin.dif.= -0.0169 0.3574 0.6847 -58.5177 -91.8900 -124.5779 analyt. = -0.0169 0.3574 0.6847 -58.5177 -91.8900 -124.5779 Group 2 fin.dif.= -1.0042 16.6458 7.5947 2230.2556 839.0768 469.8244 analyt. = -1.0042 16.6458 7.5947 2230.2556 839.0768 469.8244 Group 3 fin.dif.= -88.4407 -22.8276 47.2000 4480.5322 4158.8694 3062.1776 analyt. = -88.4407 -22.8276 47.2000 4480.5322 4158.8694 3062.1776 RIGID>end X-PLOR> X-PLOR>coor rotate COOR-ROTA> angle=10. sele=( id 1:10 ) vector=( 2. 3. 5. ) end SELRPN: 10 atoms have been selected out of 19 COOR: using atom subset. Rotation matrix = 0.986407 0.143246 -0.080510 -0.138448 0.988406 0.062336 0.088506 -0.050342 0.994803 Corresp. Eulerian angles (theta1,theta2,theta3) 60.3690 5.8441 307.7491 Corresp. spherical polar angles (psi,phi,kappa) 119.1216 111.8014 350.0000 Corresp. rotation angle 10.0000 about axis 0.3244 0.4867 0.8111 Corresp. quaternions 0.9962 0.0283 0.0424 0.0707 COOR: rotation center = 0.000000 0.000000 0.000000 COOR: selected coordinates rotated X-PLOR>coor rotate COOR-ROTA> angle=50. sele=( id 11:19 ) vector=( 2. 3. 5. ) end SELRPN: 9 atoms have been selected out of 19 COOR: using atom subset. Rotation matrix = 0.680389 0.677746 -0.278803 -0.564942 0.727391 0.389543 0.466810 -0.107533 0.877796 Corresp. Eulerian angles (theta1,theta2,theta3) 77.0278 28.6224 324.4080 Corresp. spherical polar angles (psi,phi,kappa) 119.1216 111.8014 310.0000 Corresp. rotation angle 50.0000 about axis 0.3244 0.4867 0.8111 Corresp. quaternions 0.9063 0.1371 0.2057 0.3428 COOR: rotation center = 0.000000 0.000000 0.000000 COOR: selected coordinates rotated X-PLOR> X-PLOR>minimize rigid RIGID> group=( id 1:10 ) SELRPN: 10 atoms have been selected out of 19 RIGID> group=( id 11:19 ) SELRPN: 9 atoms have been selected out of 19 RIGID> nstep=50 drop=1.0 RIGID>end --------------- cycle= 1 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =16444.128 grad(E)=1283.752 E(BOND)=15590.043 E(ANGL)=376.014 | | E(DIHE)=26.854 E(IMPR)=451.218 | ------------------------------------------------------------------------------- --------------- cycle= 2 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =16443.128 grad(E)=1283.563 E(BOND)=15589.239 E(ANGL)=375.979 | | E(DIHE)=26.856 E(IMPR)=451.054 | ------------------------------------------------------------------------------- --------------- cycle= 3 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =16434.136 grad(E)=1281.868 E(BOND)=15582.003 E(ANGL)=375.671 | | E(DIHE)=26.872 E(IMPR)=449.590 | ------------------------------------------------------------------------------- --------------- cycle= 4 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =16344.948 grad(E)=1265.606 E(BOND)=15509.700 E(ANGL)=372.567 | | E(DIHE)=27.044 E(IMPR)=435.637 | ------------------------------------------------------------------------------- --------------- cycle= 5 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 -0.03 0.02) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.03 -0.02) | | Etotal =15511.481 grad(E)=1161.774 E(BOND)=14792.166 E(ANGL)=341.089 | | E(DIHE)=28.787 E(IMPR)=349.438 | ------------------------------------------------------------------------------- --------------- cycle= 6 -------------------------------------------------- | group= 1 rot/tran=( 0.01 -0.01 0.00 -0.04 -0.33 0.22) | | group= 2 rot/tran=( -0.01 0.00 0.00 0.04 0.33 -0.22) | | Etotal =8983.456 grad(E)=862.317 E(BOND)=8455.905 E(ANGL)=220.575 | | E(DIHE)=28.207 E(IMPR)=278.768 | ------------------------------------------------------------------------------- --------------- cycle= 7 -------------------------------------------------- | group= 1 rot/tran=( 0.03 -0.02 0.01 -0.15 -1.22 0.83) | | group= 2 rot/tran=( -0.02 0.01 -0.01 0.15 1.22 -0.83) | | Etotal =1793.523 grad(E)=331.627 E(BOND)=1457.291 E(ANGL)=148.220 | | E(DIHE)=15.382 E(IMPR)=172.630 | ------------------------------------------------------------------------------- --------------- cycle= 8 -------------------------------------------------- | group= 1 rot/tran=( 0.03 -0.02 0.00 -0.15 -1.15 0.78) | | group= 2 rot/tran=( -0.02 0.01 -0.01 0.15 1.15 -0.78) | | Etotal =1730.935 grad(E)=336.006 E(BOND)=1390.369 E(ANGL)=140.916 | | E(DIHE)=17.727 E(IMPR)=181.923 | ------------------------------------------------------------------------------- --------------- cycle= 9 -------------------------------------------------- | group= 1 rot/tran=( 0.04 -0.03 0.01 -0.22 -1.12 0.82) | | group= 2 rot/tran=( -0.03 0.02 -0.02 0.22 1.12 -0.82) | | Etotal =1626.580 grad(E)=321.427 E(BOND)=1305.399 E(ANGL)=133.370 | | E(DIHE)=16.319 E(IMPR)=171.493 | ------------------------------------------------------------------------------- --------------- cycle= 10 -------------------------------------------------- | group= 1 rot/tran=( 0.05 -0.03 0.02 -0.29 -1.09 0.86) | | group= 2 rot/tran=( -0.03 0.02 -0.02 0.29 1.09 -0.86) | | Etotal =1592.048 grad(E)=314.886 E(BOND)=1276.767 E(ANGL)=133.445 | | E(DIHE)=14.949 E(IMPR)=166.887 | ------------------------------------------------------------------------------- --------------- cycle= 11 -------------------------------------------------- | group= 1 rot/tran=( 0.07 -0.04 0.03 -0.32 -1.08 0.82) | | group= 2 rot/tran=( -0.05 0.03 -0.03 0.32 1.08 -0.82) | | Etotal =1579.936 grad(E)=314.862 E(BOND)=1257.784 E(ANGL)=137.687 | | E(DIHE)=14.942 E(IMPR)=169.522 | ------------------------------------------------------------------------------- --------------- cycle= 12 -------------------------------------------------- | group= 1 rot/tran=( 0.07 -0.05 0.03 -0.32 -1.08 0.82) | | group= 2 rot/tran=( -0.05 0.03 -0.03 0.32 1.08 -0.82) | | Etotal =1579.848 grad(E)=314.968 E(BOND)=1256.937 E(ANGL)=138.151 | | E(DIHE)=14.943 E(IMPR)=169.817 | ------------------------------------------------------------------------------- --------------- cycle= 13 -------------------------------------------------- | group= 1 rot/tran=( 0.09 -0.06 0.04 -0.33 -1.09 0.82) | | group= 2 rot/tran=( -0.08 0.05 -0.05 0.33 1.09 -0.82) | | Etotal =1573.246 grad(E)=313.039 E(BOND)=1251.562 E(ANGL)=137.641 | | E(DIHE)=14.500 E(IMPR)=169.544 | ------------------------------------------------------------------------------- --------------- cycle= 14 -------------------------------------------------- | group= 1 rot/tran=( 0.16 -0.10 0.09 -0.35 -1.12 0.81) | | group= 2 rot/tran=( -0.15 0.09 -0.10 0.35 1.12 -0.81) | | Etotal =1565.008 grad(E)=308.813 E(BOND)=1245.249 E(ANGL)=136.670 | | E(DIHE)=13.234 E(IMPR)=169.855 | ------------------------------------------------------------------------------- --------------- cycle= 15 -------------------------------------------------- | group= 1 rot/tran=( 0.27 -0.17 0.17 -0.35 -1.12 0.81) | | group= 2 rot/tran=( -0.26 0.16 -0.17 0.35 1.12 -0.81) | | Etotal =1535.588 grad(E)=305.665 E(BOND)=1219.028 E(ANGL)=135.040 | | E(DIHE)=13.117 E(IMPR)=168.403 | ------------------------------------------------------------------------------- --------------- cycle= 16 -------------------------------------------------- | group= 1 rot/tran=( 1.27 -0.77 0.84 -0.33 -1.11 0.81) | | group= 2 rot/tran=( -1.25 0.76 -0.85 0.33 1.11 -0.81) | | Etotal =1285.830 grad(E)=277.667 E(BOND)=997.701 E(ANGL)=120.690 | | E(DIHE)=12.075 E(IMPR)=155.364 | ------------------------------------------------------------------------------- --------------- cycle= 17 -------------------------------------------------- | group= 1 rot/tran=( 9.99 -6.05 6.76 -0.22 -1.01 0.79) | | group= 2 rot/tran=( -9.98 6.02 -6.77 0.22 1.01 -0.79) | | Etotal =192.458 grad(E)=93.052 E(BOND)=77.074 E(ANGL)=48.389 | | E(DIHE)=5.994 E(IMPR)=61.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 -------------------------------------------------- | group= 1 rot/tran=( 19.93 -11.99 13.46 -1.12 0.23 -1.30) | | group= 2 rot/tran=( -19.94 11.97 -13.44 1.12 -0.23 1.30) | | Etotal =34118.198 grad(E)=1604.113 E(BOND)=32687.878 E(ANGL)=740.991 | | E(DIHE)=15.946 E(IMPR)=673.383 | ------------------------------------------------------------------------------- --------------- cycle= 19 -------------------------------------------------- | group= 1 rot/tran=( 10.41 -6.30 7.05 -0.26 -0.96 0.71) | | group= 2 rot/tran=( -10.40 6.27 -7.05 0.26 0.96 -0.71) | | Etotal =134.180 grad(E)=71.278 E(BOND)=34.045 E(ANGL)=38.678 | | E(DIHE)=6.138 E(IMPR)=55.319 | ------------------------------------------------------------------------------- --------------- cycle= 20 -------------------------------------------------- | group= 1 rot/tran=( 10.44 -6.32 7.06 -0.26 -0.98 0.69) | | group= 2 rot/tran=( -10.43 6.29 -7.07 0.26 0.98 -0.69) | | Etotal =131.922 grad(E)=69.458 E(BOND)=35.016 E(ANGL)=36.483 | | E(DIHE)=5.907 E(IMPR)=54.516 | ------------------------------------------------------------------------------- --------------- cycle= 21 -------------------------------------------------- | group= 1 rot/tran=( 10.44 -6.32 7.06 -0.26 -0.98 0.69) | | group= 2 rot/tran=( -10.43 6.29 -7.07 0.26 0.98 -0.69) | | Etotal =131.922 grad(E)=69.464 E(BOND)=34.992 E(ANGL)=36.499 | | E(DIHE)=5.909 E(IMPR)=54.522 | ------------------------------------------------------------------------------- --------------- cycle= 22 -------------------------------------------------- | group= 1 rot/tran=( 10.45 -6.32 7.07 -0.27 -0.98 0.70) | | group= 2 rot/tran=( -10.44 6.29 -7.07 0.27 0.98 -0.70) | | Etotal =131.221 grad(E)=68.786 E(BOND)=34.241 E(ANGL)=37.008 | | E(DIHE)=5.679 E(IMPR)=54.294 | ------------------------------------------------------------------------------- --------------- cycle= 23 -------------------------------------------------- | group= 1 rot/tran=( 10.46 -6.33 7.07 -0.27 -0.99 0.70) | | group= 2 rot/tran=( -10.45 6.30 -7.08 0.27 0.99 -0.70) | | Etotal =131.082 grad(E)=68.492 E(BOND)=33.995 E(ANGL)=37.386 | | E(DIHE)=5.525 E(IMPR)=54.176 | ------------------------------------------------------------------------------- --------------- cycle= 24 -------------------------------------------------- | group= 1 rot/tran=( 10.49 -6.34 7.09 -0.28 -0.99 0.70) | | group= 2 rot/tran=( -10.48 6.31 -7.09 0.28 0.99 -0.70) | | Etotal =130.170 grad(E)=67.591 E(BOND)=33.280 E(ANGL)=37.773 | | E(DIHE)=5.305 E(IMPR)=53.812 | ------------------------------------------------------------------------------- --------------- cycle= 25 -------------------------------------------------- | group= 1 rot/tran=( 10.56 -6.37 7.11 -0.30 -0.99 0.70) | | group= 2 rot/tran=( -10.55 6.34 -7.11 0.30 0.99 -0.70) | | Etotal =129.384 grad(E)=66.078 E(BOND)=32.304 E(ANGL)=38.837 | | E(DIHE)=4.860 E(IMPR)=53.383 | ------------------------------------------------------------------------------- --------------- cycle= 26 -------------------------------------------------- | group= 1 rot/tran=( 10.69 -6.42 7.16 -0.30 -0.99 0.70) | | group= 2 rot/tran=( -10.68 6.40 -7.15 0.30 0.99 -0.70) | | Etotal =126.060 grad(E)=64.751 E(BOND)=30.546 E(ANGL)=38.219 | | E(DIHE)=4.827 E(IMPR)=52.468 | ------------------------------------------------------------------------------- --------------- cycle= 27 -------------------------------------------------- | group= 1 rot/tran=( 11.80 -6.88 7.55 -0.29 -0.98 0.70) | | group= 2 rot/tran=( -11.79 6.89 -7.47 0.29 0.98 -0.70) | | Etotal =104.112 grad(E)=55.841 E(BOND)=19.975 E(ANGL)=33.793 | | E(DIHE)=4.556 E(IMPR)=45.788 | ------------------------------------------------------------------------------- --------------- cycle= 28 -------------------------------------------------- | group= 1 rot/tran=( 13.03 -7.39 7.98 -0.27 -0.97 0.70) | | group= 2 rot/tran=( -13.02 7.44 -7.82 0.27 0.97 -0.70) | | Etotal =95.271 grad(E)=53.297 E(BOND)=17.303 E(ANGL)=31.642 | | E(DIHE)=4.269 E(IMPR)=42.058 | ------------------------------------------------------------------------------- --------------- cycle= 29 -------------------------------------------------- | group= 1 rot/tran=( 15.62 -8.41 8.84 -0.18 -0.79 0.48) | | group= 2 rot/tran=( -15.62 8.57 -8.50 0.18 0.79 -0.48) | | Etotal =292.789 grad(E)=116.242 E(BOND)=178.978 E(ANGL)=77.363 | | E(DIHE)=3.180 E(IMPR)=33.268 | ------------------------------------------------------------------------------- --------------- cycle= 30 -------------------------------------------------- | group= 1 rot/tran=( 13.35 -7.51 8.09 -0.26 -0.95 0.67) | | group= 2 rot/tran=( -13.34 7.58 -7.91 0.26 0.95 -0.67) | | Etotal =91.322 grad(E)=50.695 E(BOND)=18.300 E(ANGL)=29.666 | | E(DIHE)=4.382 E(IMPR)=38.975 | ------------------------------------------------------------------------------- --------------- cycle= 31 -------------------------------------------------- | group= 1 rot/tran=( 13.40 -7.53 8.10 -0.25 -0.96 0.67) | | group= 2 rot/tran=( -13.39 7.60 -7.92 0.25 0.96 -0.67) | | Etotal =90.927 grad(E)=50.768 E(BOND)=18.598 E(ANGL)=29.087 | | E(DIHE)=4.420 E(IMPR)=38.822 | ------------------------------------------------------------------------------- --------------- cycle= 32 -------------------------------------------------- | group= 1 rot/tran=( 13.39 -7.53 8.10 -0.25 -0.95 0.67) | | group= 2 rot/tran=( -13.38 7.60 -7.91 0.25 0.95 -0.67) | | Etotal =90.910 grad(E)=50.707 E(BOND)=18.486 E(ANGL)=29.167 | | E(DIHE)=4.414 E(IMPR)=38.843 | ------------------------------------------------------------------------------- --------------- cycle= 33 -------------------------------------------------- | group= 1 rot/tran=( 13.45 -7.55 8.12 -0.25 -0.95 0.67) | | group= 2 rot/tran=( -13.44 7.62 -7.93 0.25 0.95 -0.67) | | Etotal =90.683 grad(E)=50.953 E(BOND)=18.561 E(ANGL)=29.332 | | E(DIHE)=4.452 E(IMPR)=38.338 | ------------------------------------------------------------------------------- --------------- cycle= 34 -------------------------------------------------- | group= 1 rot/tran=( 13.51 -7.57 8.13 -0.24 -0.95 0.67) | | group= 2 rot/tran=( -13.50 7.65 -7.94 0.24 0.95 -0.67) | | Etotal =90.601 grad(E)=51.294 E(BOND)=18.695 E(ANGL)=29.562 | | E(DIHE)=4.495 E(IMPR)=37.849 | ------------------------------------------------------------------------------- --------------- cycle= 35 -------------------------------------------------- | group= 1 rot/tran=( 13.53 -7.57 8.14 -0.24 -0.95 0.67) | | group= 2 rot/tran=( -13.53 7.66 -7.94 0.24 0.95 -0.67) | | Etotal =90.444 grad(E)=51.231 E(BOND)=18.472 E(ANGL)=29.553 | | E(DIHE)=4.458 E(IMPR)=37.961 | ------------------------------------------------------------------------------- --------------- cycle= 36 -------------------------------------------------- | group= 1 rot/tran=( 13.60 -7.59 8.14 -0.25 -0.95 0.68) | | group= 2 rot/tran=( -13.59 7.68 -7.94 0.25 0.95 -0.68) | | Etotal =90.256 grad(E)=51.213 E(BOND)=17.995 E(ANGL)=29.556 | | E(DIHE)=4.361 E(IMPR)=38.344 | ------------------------------------------------------------------------------- --------------- cycle= 37 -------------------------------------------------- | group= 1 rot/tran=( 13.74 -7.62 8.16 -0.25 -0.95 0.68) | | group= 2 rot/tran=( -13.73 7.74 -7.94 0.25 0.95 -0.68) | | Etotal =89.651 grad(E)=50.886 E(BOND)=18.117 E(ANGL)=29.228 | | E(DIHE)=4.281 E(IMPR)=38.025 | ------------------------------------------------------------------------------- --------------- cycle= 38 -------------------------------------------------- | group= 1 rot/tran=( 14.16 -7.73 8.21 -0.25 -0.95 0.67) | | group= 2 rot/tran=( -14.15 7.90 -7.95 0.25 0.95 -0.67) | | Etotal =88.838 grad(E)=50.432 E(BOND)=18.946 E(ANGL)=28.393 | | E(DIHE)=4.052 E(IMPR)=37.447 | ------------------------------------------------------------------------------- --------------- cycle= 39 -------------------------------------------------- | group= 1 rot/tran=( 14.46 -7.80 8.24 -0.23 -0.95 0.66) | | group= 2 rot/tran=( -14.46 8.02 -7.93 0.23 0.95 -0.66) | | Etotal =89.773 grad(E)=51.486 E(BOND)=21.354 E(ANGL)=27.901 | | E(DIHE)=3.976 E(IMPR)=36.543 | ------------------------------------------------------------------------------- --------------- cycle= 40 -------------------------------------------------- | group= 1 rot/tran=( 14.25 -7.76 8.22 -0.25 -0.95 0.67) | | group= 2 rot/tran=( -14.25 7.94 -7.94 0.25 0.95 -0.67) | | Etotal =88.585 grad(E)=50.447 E(BOND)=19.335 E(ANGL)=28.097 | | E(DIHE)=4.031 E(IMPR)=37.123 | ------------------------------------------------------------------------------- --------------- cycle= 41 -------------------------------------------------- | group= 1 rot/tran=( 14.27 -7.75 8.20 -0.25 -0.95 0.67) | | group= 2 rot/tran=( -14.26 7.94 -7.92 0.25 0.95 -0.67) | | Etotal =88.083 grad(E)=50.290 E(BOND)=19.255 E(ANGL)=27.873 | | E(DIHE)=4.030 E(IMPR)=36.925 | ------------------------------------------------------------------------------- --------------- cycle= 42 -------------------------------------------------- | group= 1 rot/tran=( 14.39 -7.65 8.03 -0.24 -0.94 0.67) | | group= 2 rot/tran=( -14.38 7.95 -7.69 0.24 0.94 -0.67) | | Etotal =83.828 grad(E)=48.998 E(BOND)=18.641 E(ANGL)=25.963 | | E(DIHE)=4.020 E(IMPR)=35.205 | ------------------------------------------------------------------------------- --------------- cycle= 43 -------------------------------------------------- | group= 1 rot/tran=( 15.44 -6.81 6.55 -0.23 -0.92 0.70) | | group= 2 rot/tran=( -15.43 8.03 -5.74 0.23 0.92 -0.70) | | Etotal =66.349 grad(E)=47.789 E(BOND)=20.624 E(ANGL)=17.689 | | E(DIHE)=3.918 E(IMPR)=24.119 | ------------------------------------------------------------------------------- --------------- cycle= 44 -------------------------------------------------- | group= 1 rot/tran=( 16.01 -6.34 5.58 0.43 -0.52 0.79) | | group= 2 rot/tran=( -16.01 8.15 -4.54 -0.43 0.52 -0.79) | | Etotal =1323.884 grad(E)=297.992 E(BOND)=890.938 E(ANGL)=115.481 | | E(DIHE)=26.702 E(IMPR)=290.762 | ------------------------------------------------------------------------------- --------------- cycle= 45 -------------------------------------------------- | group= 1 rot/tran=( 15.46 -6.79 6.52 -0.21 -0.90 0.70) | | group= 2 rot/tran=( -15.45 8.03 -5.71 0.21 0.90 -0.70) | | Etotal =65.718 grad(E)=47.439 E(BOND)=20.459 E(ANGL)=18.677 | | E(DIHE)=4.043 E(IMPR)=22.540 | ------------------------------------------------------------------------------- --------------- cycle= 46 -------------------------------------------------- | group= 1 rot/tran=( 15.46 -6.79 6.52 -0.21 -0.90 0.69) | | group= 2 rot/tran=( -15.45 8.03 -5.70 0.21 0.90 -0.69) | | Etotal =65.812 grad(E)=47.585 E(BOND)=21.008 E(ANGL)=18.464 | | E(DIHE)=4.068 E(IMPR)=22.274 | ------------------------------------------------------------------------------- --------------- cycle= 47 -------------------------------------------------- | group= 1 rot/tran=( 15.46 -6.79 6.52 -0.21 -0.90 0.70) | | group= 2 rot/tran=( -15.45 8.03 -5.71 0.21 0.90 -0.70) | | Etotal =65.690 grad(E)=47.445 E(BOND)=20.591 E(ANGL)=18.598 | | E(DIHE)=4.051 E(IMPR)=22.451 | ------------------------------------------------------------------------------- --------------- cycle= 48 -------------------------------------------------- | group= 1 rot/tran=( 15.46 -6.79 6.52 -0.21 -0.90 0.70) | | group= 2 rot/tran=( -15.45 8.03 -5.71 0.21 0.90 -0.70) | | Etotal =65.682 grad(E)=47.422 E(BOND)=20.589 E(ANGL)=18.629 | | E(DIHE)=4.054 E(IMPR)=22.410 | ------------------------------------------------------------------------------- --------------- cycle= 49 -------------------------------------------------- | group= 1 rot/tran=( 15.46 -6.80 6.52 -0.21 -0.90 0.70) | | group= 2 rot/tran=( -15.45 8.04 -5.70 0.21 0.90 -0.70) | | Etotal =65.666 grad(E)=47.344 E(BOND)=20.594 E(ANGL)=18.753 | | E(DIHE)=4.068 E(IMPR)=22.252 | ------------------------------------------------------------------------------- --------------- cycle= 50 -------------------------------------------------- | group= 1 rot/tran=( 15.45 -6.80 6.51 -0.21 -0.90 0.70) | | group= 2 rot/tran=( -15.45 8.04 -5.70 0.21 0.90 -0.70) | | Etotal =65.622 grad(E)=47.349 E(BOND)=20.559 E(ANGL)=18.822 | | E(DIHE)=4.081 E(IMPR)=22.161 | ------------------------------------------------------------------------------- ZXCGR: NSTEP limit reached --------------- cycle= 51 -------------------------------------------------- | group= 1 rot/tran=( 15.45 -6.80 6.51 -0.21 -0.90 0.70) | | group= 2 rot/tran=( -15.45 8.04 -5.70 0.21 0.90 -0.70) | | Etotal =65.622 grad(E)=47.349 E(BOND)=20.559 E(ANGL)=18.822 | | E(DIHE)=4.081 E(IMPR)=22.161 | ------------------------------------------------------------------------------- RIGID: main coordinates set to best minimum X-PLOR> X-PLOR>coor fit end Fitted coordinate set r' related to original set r by r'=R*r + T This transformation is applied to all coordinates. Translation vector T = ( 0.2001 0.1178 -0.2229) Rotation matrix = 0.882111 -0.383535 0.273462 0.434675 0.886467 -0.158852 -0.181490 0.258992 0.948675 Corresp. Eulerian angles (theta1,theta2,theta3) 215.0210 18.4364 120.1520 Corresp. spherical polar angles (psi,phi,kappa) 116.3445 117.0525 30.8373 Corresp. rotation angle 30.8373 about axis -0.4076 -0.4438 -0.7981 Corresp. quaternions 0.9640 -0.1084 -0.1180 -0.2122 R.m.s. diff. between fitted set and comp. set for selected atoms = 0.1504 X-PLOR> X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR>vector do (refx=x) ( all ) SELRPN: 19 atoms have been selected out of 19 X-PLOR>vector do (refy=y) ( all ) SELRPN: 19 atoms have been selected out of 19 X-PLOR>vector do (refz=z) ( all ) SELRPN: 19 atoms have been selected out of 19 X-PLOR>vector do (harmonic=10. ) ( all ) SELRPN: 19 atoms have been selected out of 19 X-PLOR>flags exclude * include harm end X-PLOR> X-PLOR>vector do (mass=1. ) ( all ) SELRPN: 19 atoms have been selected out of 19 X-PLOR>coor rotate COOR-ROTA> angle=5. vector=( 2. 3. 5. ) center=( head=( all ) ) SELRPN: 19 atoms have been selected out of 19 COOR-ROTA>end Rotation matrix = 0.996595 0.071293 -0.041414 -0.070092 0.997096 0.029779 0.043417 -0.026775 0.998698 Corresp. Eulerian angles (theta1,theta2,theta3) 58.3381 2.9239 305.7183 Corresp. spherical polar angles (psi,phi,kappa) 119.1216 111.8014 355.0000 Corresp. rotation angle 5.0000 about axis 0.3244 0.4867 0.8111 Corresp. quaternions 0.9990 0.0142 0.0212 0.0354 COOR: rotation center = 3.062503 0.639082 -1.166603 COOR: selected coordinates rotated X-PLOR> X-PLOR>minimize rigid RIGID> translation=false RIGID> nstep=8 drop=1.0 RIGID>end --------------- cycle= 1 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =9.751 grad(E)=2.616 E(HARM)=9.751 | ------------------------------------------------------------------------------- --------------- cycle= 2 -------------------------------------------------- | group= 1 rot/tran=( -0.19 0.13 -0.11 0.00 0.00 0.00) | | Etotal =8.777 grad(E)=2.482 E(HARM)=8.777 | ------------------------------------------------------------------------------- --------------- cycle= 3 -------------------------------------------------- | group= 1 rot/tran=( -1.92 1.28 -1.08 0.00 0.00 0.00) | | Etotal =2.349 grad(E)=1.284 E(HARM)=2.349 | ------------------------------------------------------------------------------- --------------- cycle= 4 -------------------------------------------------- | group= 1 rot/tran=( -3.71 2.48 -2.10 0.00 0.00 0.00) | | Etotal =0.074 grad(E)=0.228 E(HARM)=0.074 | ------------------------------------------------------------------------------- --------------- cycle= 5 -------------------------------------------------- | group= 1 rot/tran=( -4.00 2.23 -1.96 0.00 0.00 0.00) | | Etotal =0.011 grad(E)=0.088 E(HARM)=0.011 | ------------------------------------------------------------------------------- --------------- cycle= 6 -------------------------------------------------- | group= 1 rot/tran=( -4.00 2.23 -1.96 0.00 0.00 0.00) | | Etotal =0.011 grad(E)=0.088 E(HARM)=0.011 | ------------------------------------------------------------------------------- --------------- cycle= 7 -------------------------------------------------- | group= 1 rot/tran=( -4.02 2.27 -1.87 0.00 0.00 0.00) | | Etotal =0.005 grad(E)=0.061 E(HARM)=0.005 | ------------------------------------------------------------------------------- --------------- cycle= 8 -------------------------------------------------- | group= 1 rot/tran=( -4.07 2.36 -1.70 0.00 0.00 0.00) | | Etotal =0.000 grad(E)=0.016 E(HARM)=0.000 | ------------------------------------------------------------------------------- ZXCGR: gradient converged --------------- cycle= 9 -------------------------------------------------- | group= 1 rot/tran=( -4.07 2.36 -1.70 0.00 0.00 0.00) | | Etotal =0.000 grad(E)=0.016 E(HARM)=0.000 | ------------------------------------------------------------------------------- RIGID: main coordinates set to best minimum X-PLOR> X-PLOR>coor fit end Fitted coordinate set r' related to original set r by r'=R*r + T This transformation is applied to all coordinates. Translation vector T = ( 0.0006 -0.0014 0.0007) Rotation matrix = 1.000000 -0.000384 0.000285 0.000384 1.000000 -0.000193 -0.000285 0.000193 1.000000 Corresp. Eulerian angles (theta1,theta2,theta3) 235.9003 0.0197 124.0777 Corresp. spherical polar angles (psi,phi,kappa) 123.5453 116.6609 0.0295 Corresp. rotation angle 0.0295 about axis -0.3740 -0.5526 -0.7448 Corresp. quaternions 1.0000 -0.0001 -0.0001 -0.0002 R.m.s. diff. between fitted set and comp. set for selected atoms = 0.0000 X-PLOR> X-PLOR>coor rotate COOR-ROTA> angle=5. sele=( id 1:10 ) vector=( 2. 3. 5. ) end SELRPN: 10 atoms have been selected out of 19 COOR: using atom subset. Rotation matrix = 0.996595 0.071293 -0.041414 -0.070092 0.997096 0.029779 0.043417 -0.026775 0.998698 Corresp. Eulerian angles (theta1,theta2,theta3) 58.3381 2.9239 305.7183 Corresp. spherical polar angles (psi,phi,kappa) 119.1216 111.8014 355.0000 Corresp. rotation angle 5.0000 about axis 0.3244 0.4867 0.8111 Corresp. quaternions 0.9990 0.0142 0.0212 0.0354 COOR: rotation center = 0.000000 0.000000 0.000000 COOR: selected coordinates rotated X-PLOR>coor rotate COOR-ROTA> angle=4. sele=( id 11:19 ) vector=( 2. 3. 5. ) end SELRPN: 9 atoms have been selected out of 19 COOR: using atom subset. Rotation matrix = 0.997820 0.056965 -0.033307 -0.056195 0.998141 0.023594 0.034589 -0.021670 0.999167 Corresp. Eulerian angles (theta1,theta2,theta3) 57.9324 2.3393 305.3125 Corresp. spherical polar angles (psi,phi,kappa) 119.1216 111.8014 356.0000 Corresp. rotation angle 4.0000 about axis 0.3244 0.4867 0.8111 Corresp. quaternions 0.9994 0.0113 0.0170 0.0283 COOR: rotation center = 0.000000 0.000000 0.000000 COOR: selected coordinates rotated X-PLOR> X-PLOR>minimize rigid RIGID> group=( id 1:10 ) SELRPN: 10 atoms have been selected out of 19 RIGID> group=( id 11:19 ) SELRPN: 9 atoms have been selected out of 19 RIGID> nstep=14 drop=1.0 RIGID> translation=false RIGID>end --------------- cycle= 1 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =19.652 grad(E)=3.714 E(HARM)=19.652 | ------------------------------------------------------------------------------- --------------- cycle= 2 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 -0.01 0.02 -0.01) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =18.691 grad(E)=3.622 E(HARM)=18.691 | ------------------------------------------------------------------------------- --------------- cycle= 3 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 -0.07 0.17 -0.07) | | group= 2 rot/tran=( -0.01 0.00 0.00 0.00 0.00 0.00) | | Etotal =13.489 grad(E)=3.077 E(HARM)=13.489 | ------------------------------------------------------------------------------- --------------- cycle= 4 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -0.01 0.01 -0.01 0.00 0.00 0.00) | | Etotal =13.136 grad(E)=3.036 E(HARM)=13.136 | ------------------------------------------------------------------------------- --------------- cycle= 5 -------------------------------------------------- | group= 1 rot/tran=( -0.01 0.00 0.00 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -0.02 0.01 -0.01 0.00 0.00 0.00) | | Etotal =13.105 grad(E)=3.033 E(HARM)=13.105 | ------------------------------------------------------------------------------- --------------- cycle= 6 -------------------------------------------------- | group= 1 rot/tran=( -0.05 0.02 -0.01 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -0.09 0.06 -0.06 0.00 0.00 0.00) | | Etotal =12.832 grad(E)=3.001 E(HARM)=12.832 | ------------------------------------------------------------------------------- --------------- cycle= 7 -------------------------------------------------- | group= 1 rot/tran=( -0.42 0.23 -0.13 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -0.81 0.58 -0.58 0.00 0.00 0.00) | | Etotal =10.472 grad(E)=2.711 E(HARM)=10.472 | ------------------------------------------------------------------------------- --------------- cycle= 8 -------------------------------------------------- | group= 1 rot/tran=( -1.55 0.84 -0.48 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -3.01 2.16 -2.13 0.00 0.00 0.00) | | Etotal =7.382 grad(E)=2.276 E(HARM)=7.382 | ------------------------------------------------------------------------------- --------------- cycle= 9 -------------------------------------------------- | group= 1 rot/tran=( -2.63 1.45 -0.84 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -3.34 1.75 -1.85 0.00 0.00 0.00) | | Etotal =6.643 grad(E)=2.159 E(HARM)=6.643 | ------------------------------------------------------------------------------- --------------- cycle= 10 -------------------------------------------------- | group= 1 rot/tran=( -3.58 1.98 -1.15 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -3.64 1.39 -1.60 0.00 0.00 0.00) | | Etotal =6.439 grad(E)=2.126 E(HARM)=6.439 | ------------------------------------------------------------------------------- --------------- cycle= 11 -------------------------------------------------- | group= 1 rot/tran=( -4.55 2.57 -1.54 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -2.98 2.11 -1.40 0.00 0.00 0.00) | | Etotal =6.322 grad(E)=2.106 E(HARM)=6.322 | ------------------------------------------------------------------------------- --------------- cycle= 12 -------------------------------------------------- | group= 1 rot/tran=( -4.20 2.36 -1.40 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -3.21 1.85 -1.47 0.00 0.00 0.00) | | Etotal =6.269 grad(E)=2.097 E(HARM)=6.269 | ------------------------------------------------------------------------------- --------------- cycle= 13 -------------------------------------------------- | group= 1 rot/tran=( -4.18 2.37 -1.44 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -3.23 1.87 -1.43 0.00 0.00 0.00) | | Etotal =6.269 grad(E)=2.097 E(HARM)=6.269 | ------------------------------------------------------------------------------- --------------- cycle= 14 -------------------------------------------------- | group= 1 rot/tran=( -4.19 2.37 -1.42 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -3.22 1.86 -1.45 0.00 0.00 0.00) | | Etotal =6.268 grad(E)=2.097 E(HARM)=6.268 | ------------------------------------------------------------------------------- ZXCGR: NSTEP limit reached --------------- cycle= 15 -------------------------------------------------- | group= 1 rot/tran=( -4.19 2.37 -1.42 -0.09 0.22 -0.10) | | group= 2 rot/tran=( -3.22 1.86 -1.45 0.00 0.00 0.00) | | Etotal =6.268 grad(E)=2.097 E(HARM)=6.268 | ------------------------------------------------------------------------------- RIGID: main coordinates set to best minimum X-PLOR> X-PLOR>coor fit end Fitted coordinate set r' related to original set r by r'=R*r + T This transformation is applied to all coordinates. Translation vector T = ( -0.0138 0.0806 -0.0226) Rotation matrix = 0.999882 -0.013320 0.007616 0.013228 0.999840 0.012066 -0.007775 -0.011964 0.999898 Corresp. Eulerian angles (theta1,theta2,theta3) 326.9808 0.8175 32.2586 Corresp. spherical polar angles (psi,phi,kappa) 113.2585 47.8502 1.1166 Corresp. rotation angle 1.1166 about axis 0.6165 -0.3949 -0.6811 Corresp. quaternions 1.0000 0.0060 -0.0038 -0.0066 R.m.s. diff. between fitted set and comp. set for selected atoms = 0.1288 X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 1036922 current use= 894280 X-PLOR: total CPU time= 0.1400 s X-PLOR: entry time at 17:14:33 24-Jan-08 X-PLOR: exit time at 17:14:33 24-Jan-08