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 16:49:22 X-PLOR>remarks TESTCONS X-PLOR>remarks TEST CASE FOR VARIOUS HARMONIC CONSTRAINTS X-PLOR>remarks 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>segment SEGMENT> name=main 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 "MAIN" 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 TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, COOR> remarks AND CG 50 STEPS COOR> remarks EPS=R POTENTIAL COOR> natoms 19 COOR> 1 TRP HT1 0.10124 0.57409 -1.38529 MAIN 1 0.00000 X-PLOR> X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR> X-PLOR>parameter PARRDR> hbonds HBDSET> acce=t don=4.7 doff=5.2 dcut=5.7 aon=50.0 aoff=70.0 acut=90.0 HBDSET> end %HBDSET-ERR: inconsistent DCUT, TOLErance, DOFF given. Reset. 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>{* test fixed atom constraints *} X-PLOR>{* =========================== *} X-PLOR> X-PLOR>{* fix mode or *} X-PLOR>constraints CONS> fix=( not name O* ) SELRPN: 17 atoms have been selected out of 19 CONS> interaction=( name O* )=( prev ) SELRPN: 2 atoms have been selected out of 19 SELRPN: 2 atoms have been selected out of 19 CONS>end X-PLOR> X-PLOR>energy end MAKINB: mode 5 found 1 exclusions, 0 interactions(1-4) and 1 GB exclusions HBONDS: allocating space for 8 h-bond interactions. HBONDS: 0 distance exclusions and 0 angle exclusions HBONDS: 8 fixed h-bonds, currently 0 h-bonds present --------------- cycle= 1 -------------------------------------------------- | Etotal =0.000 grad(E)=0.000 E(BOND)=0.000 E(ANGL)=0.000 | | E(DIHE)=0.000 E(IMPR)=0.000 E(VDW )=0.000 E(ELEC)=0.000 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>{* fix mode and *} X-PLOR>constraints CONS> fix=( not name O* ) SELRPN: 17 atoms have been selected out of 19 CONS> interaction=( name O* )=( all ) SELRPN: 2 atoms have been selected out of 19 SELRPN: 19 atoms have been selected out of 19 CONS>end X-PLOR> X-PLOR> X-PLOR>energy end MAKINB: mode 5 found 9 exclusions, 4 interactions(1-4) and 5 GB exclusions HBONDS: allocating space for 8 h-bond interactions. HBONDS: 2 distance exclusions and 5 angle exclusions HBONDS: 0 fixed h-bonds, currently 1 h-bonds present --------------- cycle= 2 -------------------------------------------------- | Etotal =-89.551 grad(E)=7.134 E(BOND)=0.158 E(ANGL)=0.014 | | E(DIHE)=0.000 E(IMPR)=2.415 E(VDW )=-0.181 E(ELEC)=-91.957 | | E(HBON)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>constraints CONS> fix=( not all ) SELRPN: 0 atoms have been selected out of 19 CONS> interaction=( all )=( all ) SELRPN: 19 atoms have been selected out of 19 SELRPN: 19 atoms have been selected out of 19 CONS>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>{* test harmonic point constraints *} X-PLOR>{* =============================== *} X-PLOR> X-PLOR>flags exclude * include harm end X-PLOR> X-PLOR>restraints harmonic reference=main exponent 2 end RSTRAN: reference coordinates set to main ( REF:=MAIN ) X-PLOR> X-PLOR>vector do ( HARM = 40.0 ) ( type C* ) SELRPN: 11 atoms have been selected out of 19 X-PLOR>vector show element ( HARM ) ( all ) SELRPN: 19 atoms have been selected out of 19 ( MAIN TRP 1 HT1 ) 0.0000 ( MAIN TRP 1 HT2 ) 0.0000 ( MAIN TRP 1 N ) 0.0000 ( MAIN TRP 1 HT3 ) 0.0000 ( MAIN TRP 1 CA ) 40.000 ( MAIN TRP 1 CB ) 40.000 ( MAIN TRP 1 CG ) 40.000 ( MAIN TRP 1 CD2 ) 40.000 ( MAIN TRP 1 CE2 ) 40.000 ( MAIN TRP 1 CE3 ) 40.000 ( MAIN TRP 1 CD1 ) 40.000 ( MAIN TRP 1 NE1 ) 0.0000 ( MAIN TRP 1 HE1 ) 0.0000 ( MAIN TRP 1 CZ2 ) 40.000 ( MAIN TRP 1 CZ3 ) 40.000 ( MAIN TRP 1 CH2 ) 40.000 ( MAIN TRP 1 C ) 40.000 ( MAIN TRP 1 OT1 ) 0.0000 ( MAIN TRP 1 OT2 ) 0.0000 X-PLOR> X-PLOR> X-PLOR>test first tol=0.0 sele=( type c ) end SELRPN: 1 atoms have been selected out of 19 TESTFD: Parameters: STEP= 0.00500 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 17 X ( MAIN 1 TRP C ) 0.000000 0.000000 0.000000 17 Y ( MAIN 1 TRP C ) 0.000000 0.000000 0.000000 17 Z ( MAIN 1 TRP C ) 0.000000 0.000000 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor trans vector=(1.0 0.5 1.0 ) end COOR: translation vector =( 1.000000 0.500000 1.000000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first tol=0.0 sele=( type c ) end SELRPN: 1 atoms have been selected out of 19 TESTFD: Parameters: STEP= 0.00500 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 17 X ( MAIN 1 TRP C ) 80.000000 80.000000 0.000000 17 Y ( MAIN 1 TRP C ) 40.000000 40.000000 0.000000 17 Z ( MAIN 1 TRP C ) 80.000000 80.000000 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR>energy end --------------- cycle= 3 -------------------------------------------------- | Etotal =990.000 grad(E)=52.716 E(HARM)=990.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> 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> X-PLOR> X-PLOR> X-PLOR>coor trans vector= ( 0.1 0.1 0.1 ) sele=( atom main 1 CB ) end SELRPN: 1 atoms have been selected out of 19 COOR: using atom subset. COOR: translation vector =( 0.100000 0.100000 0.100000 ) COOR: selected coordinates translated X-PLOR> X-PLOR> X-PLOR>{* ================================================================= *} X-PLOR>{* now test the dihedral angle constraints *} X-PLOR> X-PLOR> X-PLOR>flags exclude * include cdih end X-PLOR> X-PLOR>restraints RESTraints> dihedral DIHEDRAL> assign ( name ca ) ( name cb ) ( name cd2 ) ( name ne1 ) 20.0 120.0 0. 2 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 DIHEDRAL> assign ( name ht2 ) ( name cd1 ) ( name ce3 ) ( name cz2 ) 10.0 80.0 0. 2 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 DIHEDRAL> assign ( name cg ) ( name ht2 ) ( name ch2 ) ( name ca ) 5.0 40.0 0. 2 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 DIHEDRAL>end X-PLOR> X-PLOR>restraints dihedral ? end Total number of dihedral angle restraints= 3 overall scale = 1.0000 ======================================== MAIN 1 TRP CA MAIN 1 TRP CB MAIN 1 TRP CD2 MAIN 1 TRP NE1 Dihedral= -103.110 Energy= 114.163 C= 20.000 Equil= 120.000 Delta= -136.890 Range= 0.000 Exponent= 2 ======================================== MAIN 1 TRP HT2 MAIN 1 TRP CD1 MAIN 1 TRP CE3 MAIN 1 TRP CZ2 Dihedral= -137.062 Energy= 62.237 C= 10.000 Equil= 80.000 Delta= -142.938 Range= 0.000 Exponent= 2 ======================================== MAIN 1 TRP CG MAIN 1 TRP HT2 MAIN 1 TRP CH2 MAIN 1 TRP CA Dihedral= 9.938 Energy= 1.376 C= 5.000 Equil= 40.000 Delta= 30.062 Range= 0.000 Exponent= 2 Number of dihedral angle restraints= 3 RMS deviation= 115.577 X-PLOR> X-PLOR>print cdih Total number of dihedral angle restraints= 3 overall scale = 1.0000 ======================================== MAIN 1 TRP CA MAIN 1 TRP CB MAIN 1 TRP CD2 MAIN 1 TRP NE1 Dihedral= -103.110 Energy= 114.163 C= 20.000 Equil= 120.000 Delta= -136.890 Range= 0.000 Exponent= 2 ======================================== MAIN 1 TRP HT2 MAIN 1 TRP CD1 MAIN 1 TRP CE3 MAIN 1 TRP CZ2 Dihedral= -137.062 Energy= 62.237 C= 10.000 Equil= 80.000 Delta= -142.938 Range= 0.000 Exponent= 2 ======================================== MAIN 1 TRP CG MAIN 1 TRP HT2 MAIN 1 TRP CH2 MAIN 1 TRP CA Dihedral= 9.938 Energy= 1.376 C= 5.000 Equil= 40.000 Delta= 30.062 Range= 0.000 Exponent= 2 Number of dihedral angle restraints= 3 RMS deviation= 115.577 X-PLOR>display $rms $violations 115.577 3 X-PLOR>print threshold=40. cdih Total number of dihedral angle restraints= 3 overall scale = 1.0000 ======================================== MAIN 1 TRP CA MAIN 1 TRP CB MAIN 1 TRP CD2 MAIN 1 TRP NE1 Dihedral= -103.110 Energy= 114.163 C= 20.000 Equil= 120.000 Delta= -136.890 Range= 0.000 Exponent= 2 ======================================== MAIN 1 TRP HT2 MAIN 1 TRP CD1 MAIN 1 TRP CE3 MAIN 1 TRP CZ2 Dihedral= -137.062 Energy= 62.237 C= 10.000 Equil= 80.000 Delta= -142.938 Range= 0.000 Exponent= 2 Number of dihedral angle restraints= 3 Number of violations greater than 40.000: 2 RMS deviation= 115.577 X-PLOR>display $rms $violations 115.577 2 X-PLOR> X-PLOR>energy end --------------- cycle= 4 -------------------------------------------------- | Etotal =177.777 grad(E)=15.575 E(CDIH)=177.777 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first tol=0.0 sele=( type CB) step=0.00001 end SELRPN: 1 atoms have been selected out of 19 TESTFD: Parameters: STEP= 0.00001 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 6 X ( MAIN 1 TRP CB ) -33.381948 -33.381948 0.000000 6 Y ( MAIN 1 TRP CB ) 26.531975 26.531975 0.000000 6 Z ( MAIN 1 TRP CB ) -53.835681 -53.835681 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>pick dihedral ( name ca ) ( name cb ) ( name cd2 ) ( name ne1 ) geom SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 GEOM= -103.110478 X-PLOR>pick dihedral ( name ht2 ) ( name cd1 ) ( name ce3 ) ( name cz2 ) geom SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 GEOM= -137.061725 X-PLOR>pick dihedral ( name cg ) ( name ht2 ) ( name ch2 ) ( name ca ) geom SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 GEOM= 9.938070 X-PLOR> X-PLOR>minimize powell nstep=20 step=20 end POWELL: number of degrees of freedom= 57 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =177.777 grad(E)=15.575 E(CDIH)=177.777 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =158.770 grad(E)=14.109 E(CDIH)=158.770 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0126 ----------------------- | Etotal =65.301 grad(E)=6.709 E(CDIH)=65.301 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0102 ----------------------- | Etotal =31.891 grad(E)=4.132 E(CDIH)=31.891 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0080 ----------------------- | Etotal =19.108 grad(E)=2.948 E(CDIH)=19.108 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0322 ----------------------- | Etotal =8.058 grad(E)=1.757 E(CDIH)=8.058 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0447 ----------------------- | Etotal =3.103 grad(E)=2.162 E(CDIH)=3.103 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.6922 ----------------------- | Etotal =64.000 grad(E)=12.166 E(CDIH)=64.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.2951 ----------------------- | Etotal =8.684 grad(E)=0.936 E(CDIH)=8.684 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0860 ----------------------- | Etotal =1.696 grad(E)=0.588 E(CDIH)=1.696 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.1629 ----------------------- | Etotal =1.324 grad(E)=0.613 E(CDIH)=1.324 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0730 ----------------------- | Etotal =0.906 grad(E)=0.332 E(CDIH)=0.906 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0899 ----------------------- | Etotal =0.455 grad(E)=0.222 E(CDIH)=0.455 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.1213 ----------------------- | Etotal =0.240 grad(E)=0.264 E(CDIH)=0.240 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.2112 ----------------------- | Etotal =0.146 grad(E)=0.207 E(CDIH)=0.146 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0913 ----------------------- | Etotal =0.009 grad(E)=0.061 E(CDIH)=0.009 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.1199 ----------------------- | Etotal =0.003 grad(E)=0.039 E(CDIH)=0.003 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0418 ----------------------- | Etotal =0.001 grad(E)=0.015 E(CDIH)=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0781 ----------------------- | Etotal =0.000 grad(E)=0.005 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0503 ----------------------- | Etotal =0.000 grad(E)=0.004 E(CDIH)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>restraints dihe reset DIHEDRAL> assign ( name ht2 ) ( name cd1 ) ( name ce3 ) ( name cz2 ) SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 force-constant= 1000.0 180.0 20. 4 DIHEDRAL>end X-PLOR> X-PLOR>minimize powell nstep=30 step=20 end POWELL: number of degrees of freedom= 57 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =3786.037 grad(E)=592.926 E(CDIH)=3786.037 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =3221.621 grad(E)=536.296 E(CDIH)=3221.621 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =417.802 grad(E)=134.689 E(CDIH)=417.802 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =114.368 grad(E)=52.625 E(CDIH)=114.368 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =29.276 grad(E)=19.149 E(CDIH)=29.276 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =20.385 grad(E)=14.712 E(CDIH)=20.385 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0017 ----------------------- | Etotal =3.947 grad(E)=4.397 E(CDIH)=3.947 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =1.001 grad(E)=1.587 E(CDIH)=1.001 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =0.246 grad(E)=0.557 E(CDIH)=0.246 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0038 ----------------------- | Etotal =0.185 grad(E)=0.451 E(CDIH)=0.185 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0169 ----------------------- | Etotal =0.038 grad(E)=0.137 E(CDIH)=0.038 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0100 ----------------------- | Etotal =0.010 grad(E)=0.050 E(CDIH)=0.010 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0072 ----------------------- | Etotal =0.002 grad(E)=0.017 E(CDIH)=0.002 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0379 ----------------------- | Etotal =0.002 grad(E)=0.014 E(CDIH)=0.002 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.1672 ----------------------- | Etotal =0.000 grad(E)=0.004 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0992 ----------------------- | Etotal =0.000 grad(E)=0.002 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0723 ----------------------- | Etotal =0.000 grad(E)=0.001 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.3766 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 1.6673 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.9918 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>restraints dihe ? reset Total number of dihedral angle restraints= 1 overall scale = 1.0000 ======================================== MAIN 1 TRP HT2 MAIN 1 TRP CD1 MAIN 1 TRP CE3 MAIN 1 TRP CZ2 Dihedral= 159.681 Energy= 0.000 C= 1000.000 Equil= 180.000 Delta= 0.319 Range= 20.000 Exponent= 4 Number of dihedral angle restraints= 1 RMS deviation= 0.319 DIHEDRAL> assign ( name ht2 ) ( name cd1 ) ( name ce3 ) ( name cz2 ) SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 force-constant= 1000.0 -100.0 10. 4 DIHEDRAL>end X-PLOR> X-PLOR>minimize powell nstep=30 step=20 end POWELL: number of degrees of freedom= 57 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =6174.721 grad(E)=1127.775 E(CDIH)=6174.721 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =5118.460 grad(E)=986.441 E(CDIH)=5118.460 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =984.351 grad(E)=280.456 E(CDIH)=984.351 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =320.820 grad(E)=114.700 E(CDIH)=320.820 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =99.814 grad(E)=44.957 E(CDIH)=99.814 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =75.774 grad(E)=36.300 E(CDIH)=75.774 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =17.422 grad(E)=11.606 E(CDIH)=17.422 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =4.880 grad(E)=4.343 E(CDIH)=4.880 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =1.308 grad(E)=1.579 E(CDIH)=1.308 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0024 ----------------------- | Etotal =0.998 grad(E)=1.285 E(CDIH)=0.998 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0110 ----------------------- | Etotal =0.216 grad(E)=0.402 E(CDIH)=0.216 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0068 ----------------------- | Etotal =0.057 grad(E)=0.147 E(CDIH)=0.057 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0051 ----------------------- | Etotal =0.015 grad(E)=0.052 E(CDIH)=0.015 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0253 ----------------------- | Etotal =0.011 grad(E)=0.042 E(CDIH)=0.011 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.1134 ----------------------- | Etotal =0.002 grad(E)=0.013 E(CDIH)=0.002 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0683 ----------------------- | Etotal =0.001 grad(E)=0.005 E(CDIH)=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0501 ----------------------- | Etotal =0.000 grad(E)=0.002 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.2571 ----------------------- | Etotal =0.000 grad(E)=0.001 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 1.1435 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.6835 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.4996 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>restraints dihe ? reset Total number of dihedral angle restraints= 1 overall scale = 1.0000 ======================================== MAIN 1 TRP HT2 MAIN 1 TRP CD1 MAIN 1 TRP CE3 MAIN 1 TRP CZ2 Dihedral= -110.359 Energy= 0.000 C= 1000.000 Equil= -100.000 Delta= 0.359 Range= 10.000 Exponent= 4 Number of dihedral angle restraints= 1 RMS deviation= 0.359 DIHEDRAL> assign ( name ht2 ) ( name cd1 ) ( name ce3 ) ( name cz2 ) SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 force-constant= 1000.0 +20.0 10. 4 DIHEDRAL>end X-PLOR> X-PLOR>minimize powell nstep=30 step=20 end POWELL: number of degrees of freedom= 57 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =19472.393 grad(E)=2016.795 E(CDIH)=19472.393 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =17548.224 grad(E)=1834.325 E(CDIH)=17548.224 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =6696.383 grad(E)=747.813 E(CDIH)=6696.383 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =2812.127 grad(E)=331.266 E(CDIH)=2812.127 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =1212.588 grad(E)=152.055 E(CDIH)=1212.588 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =943.819 grad(E)=123.170 E(CDIH)=943.819 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =266.767 grad(E)=43.192 E(CDIH)=266.767 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =88.121 grad(E)=17.567 E(CDIH)=88.121 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =27.805 grad(E)=6.992 E(CDIH)=27.805 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0026 ----------------------- | Etotal =21.179 grad(E)=5.683 E(CDIH)=21.179 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0120 ----------------------- | Etotal =4.603 grad(E)=1.784 E(CDIH)=4.603 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0074 ----------------------- | Etotal =1.235 grad(E)=0.659 E(CDIH)=1.235 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0055 ----------------------- | Etotal =0.318 grad(E)=0.237 E(CDIH)=0.318 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0275 ----------------------- | Etotal =0.239 grad(E)=0.191 E(CDIH)=0.239 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.1207 ----------------------- | Etotal =0.049 grad(E)=0.059 E(CDIH)=0.049 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0717 ----------------------- | Etotal =0.013 grad(E)=0.021 E(CDIH)=0.013 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0524 ----------------------- | Etotal =0.003 grad(E)=0.007 E(CDIH)=0.003 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.2722 ----------------------- | Etotal =0.002 grad(E)=0.006 E(CDIH)=0.002 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 1.2035 ----------------------- | Etotal =0.000 grad(E)=0.002 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.7153 ----------------------- | Etotal =0.000 grad(E)=0.001 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.5214 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 2.7124 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 12.0075 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>restraints dihe ? reset Total number of dihedral angle restraints= 1 overall scale = 1.0000 ======================================== MAIN 1 TRP HT2 MAIN 1 TRP CD1 MAIN 1 TRP CE3 MAIN 1 TRP CZ2 Dihedral= 9.520 Energy= 0.000 C= 1000.000 Equil= 20.000 Delta= 0.480 Range= 10.000 Exponent= 4 Number of dihedral angle restraints= 1 RMS deviation= 0.480 DIHEDRAL> assign ( name ht2 ) ( name cd1 ) ( name ce3 ) ( name cz2 ) SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 SELRPN: 1 atoms have been selected out of 19 force-constant= 1000.0 +180.0 100. 4 DIHEDRAL>end X-PLOR> X-PLOR>minimize powell nstep=30 step=20 end POWELL: number of degrees of freedom= 57 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =2289.682 grad(E)=185.851 E(CDIH)=2289.682 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =2109.240 grad(E)=175.115 E(CDIH)=2109.240 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =919.435 grad(E)=95.658 E(CDIH)=919.435 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0011 ----------------------- | Etotal =218.972 grad(E)=33.251 E(CDIH)=218.972 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =62.301 grad(E)=13.044 E(CDIH)=62.301 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0028 ----------------------- | Etotal =39.070 grad(E)=9.362 E(CDIH)=39.070 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0076 ----------------------- | Etotal =7.195 grad(E)=2.761 E(CDIH)=7.195 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0041 ----------------------- | Etotal =1.779 grad(E)=0.992 E(CDIH)=1.779 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0029 ----------------------- | Etotal =0.430 grad(E)=0.347 E(CDIH)=0.430 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0174 ----------------------- | Etotal =0.321 grad(E)=0.281 E(CDIH)=0.321 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0766 ----------------------- | Etotal =0.063 grad(E)=0.084 E(CDIH)=0.063 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0439 ----------------------- | Etotal =0.016 grad(E)=0.030 E(CDIH)=0.016 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0315 ----------------------- | Etotal =0.004 grad(E)=0.011 E(CDIH)=0.004 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.1695 ----------------------- | Etotal =0.003 grad(E)=0.009 E(CDIH)=0.003 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.7391 ----------------------- | Etotal =0.001 grad(E)=0.003 E(CDIH)=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.4351 ----------------------- | Etotal =0.000 grad(E)=0.001 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.3156 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 1.6593 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 7.3256 ----------------------- | Etotal =0.000 grad(E)=0.000 E(CDIH)=0.000 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>restraints dihe ? end Total number of dihedral angle restraints= 1 overall scale = 1.0000 ======================================== MAIN 1 TRP HT2 MAIN 1 TRP CD1 MAIN 1 TRP CE3 MAIN 1 TRP CZ2 Dihedral= 79.499 Energy= 0.000 C= 1000.000 Equil= 180.000 Delta= 0.501 Range= 100.000 Exponent= 4 Number of dihedral angle restraints= 1 RMS deviation= 0.501 X-PLOR> X-PLOR> X-PLOR>{* now test the planarity restraints *} X-PLOR> X-PLOR>flags exclude * include plan bond angle end X-PLOR> X-PLOR>restraints plane PLANe> group PLANe-GROUp> selection=( name ca or name n or name ht* ) SELRPN: 5 atoms have been selected out of 19 PLANe-GROUp> weight=500. PLANe-GROUp> end PLANe> group PLANe-GROUp> selection=( not ( name ca or name n or name ht* ) ) SELRPN: 14 atoms have been selected out of 19 PLANe-GROUp> weight=400. PLANe-GROUp> end PLANe>end X-PLOR> X-PLOR>mini powell nstep=20 end POWELL: number of degrees of freedom= 57 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =68040.088 grad(E)=2286.260 E(BOND)=60976.791 E(ANGL)=1362.765 | | E(PLAN)=5700.532 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =65776.694 grad(E)=2240.612 E(BOND)=58846.139 E(ANGL)=1348.780 | | E(PLAN)=5581.776 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =47448.661 grad(E)=1836.753 E(BOND)=41667.651 E(ANGL)=1220.522 | | E(PLAN)=4560.488 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =9868.525 grad(E)=603.334 E(BOND)=7580.268 E(ANGL)=956.484 | | E(PLAN)=1331.773 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =4208.390 grad(E)=302.839 E(BOND)=2805.135 E(ANGL)=972.405 | | E(PLAN)=430.849 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =2851.535 grad(E)=302.347 E(BOND)=1742.368 E(ANGL)=945.293 | | E(PLAN)=163.875 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =1586.643 grad(E)=210.480 E(BOND)=472.345 E(ANGL)=1029.666 | | E(PLAN)=84.631 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =1511.649 grad(E)=165.198 E(BOND)=412.628 E(ANGL)=1006.862 | | E(PLAN)=92.160 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =1076.740 grad(E)=68.969 E(BOND)=109.416 E(ANGL)=916.724 | | E(PLAN)=50.600 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =1076.330 grad(E)=70.912 E(BOND)=111.488 E(ANGL)=914.932 | | E(PLAN)=49.910 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =989.397 grad(E)=39.555 E(BOND)=109.086 E(ANGL)=843.272 | | E(PLAN)=37.039 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =988.660 grad(E)=42.984 E(BOND)=114.523 E(ANGL)=837.916 | | E(PLAN)=36.221 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =942.953 grad(E)=27.897 E(BOND)=76.994 E(ANGL)=837.893 | | E(PLAN)=28.065 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =934.806 grad(E)=36.137 E(BOND)=65.880 E(ANGL)=843.657 | | E(PLAN)=25.270 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =915.988 grad(E)=41.524 E(BOND)=72.205 E(ANGL)=829.879 | | E(PLAN)=13.904 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =909.884 grad(E)=26.140 E(BOND)=60.610 E(ANGL)=832.767 | | E(PLAN)=16.507 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0007 ----------------------- | Etotal =892.713 grad(E)=19.464 E(BOND)=65.430 E(ANGL)=818.674 | | E(PLAN)=8.608 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =891.224 grad(E)=24.659 E(BOND)=70.363 E(ANGL)=814.178 | | E(PLAN)=6.684 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =882.298 grad(E)=30.178 E(BOND)=63.855 E(ANGL)=814.488 | | E(PLAN)=3.956 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0003 ----------------------- | Etotal =880.073 grad(E)=20.404 E(BOND)=62.624 E(ANGL)=813.685 | | E(PLAN)=3.763 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>display $planx[F10.4] $plany[F10.4] $planz[F10.4] -0.2374 -0.9418 0.2379 X-PLOR> X-PLOR>write coordinates end REMARK FILENAME="stdout" REMARK TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP, REMARK AND CG 50 STEPS REMARK EPS=R POTENTIAL REMARK DATE:24-Jan-08 16:49:22 created by user: schwitrs ATOM 1 HT1 TRP 1 1.327 -0.115 -0.982 1.00 0.00 MAIN ATOM 2 HT2 TRP 1 3.378 -0.279 -0.538 1.00 0.00 MAIN ATOM 3 N TRP 1 2.326 0.073 -0.680 1.00 0.00 MAIN ATOM 4 HT3 TRP 1 2.199 -0.888 -1.027 1.00 0.00 MAIN ATOM 5 CA TRP 1 1.911 1.402 -0.408 1.00 0.00 MAIN ATOM 6 CB TRP 1 3.185 1.352 0.201 1.00 0.00 MAIN ATOM 7 CG TRP 1 3.629 0.815 -1.192 1.00 0.00 MAIN ATOM 8 CD2 TRP 1 3.391 0.616 -2.396 1.00 0.00 MAIN ATOM 9 CE2 TRP 1 4.379 0.654 -1.159 1.00 0.00 MAIN ATOM 10 CE3 TRP 1 3.279 0.269 -3.739 1.00 0.00 MAIN ATOM 11 CD1 TRP 1 4.802 0.372 -1.913 1.00 0.00 MAIN ATOM 12 NE1 TRP 1 5.739 0.304 -1.146 1.00 0.00 MAIN ATOM 13 HE1 TRP 1 6.070 0.431 -0.226 1.00 0.00 MAIN ATOM 14 CZ2 TRP 1 3.217 0.783 -1.588 1.00 0.00 MAIN ATOM 15 CZ3 TRP 1 4.494 -0.031 -3.711 1.00 0.00 MAIN ATOM 16 CH2 TRP 1 4.363 0.322 -2.392 1.00 0.00 MAIN ATOM 17 C TRP 1 0.548 1.921 0.161 1.00 0.00 MAIN ATOM 18 OT1 TRP 1 -0.374 1.978 -0.686 1.00 0.00 MAIN ATOM 19 OT2 TRP 1 0.424 2.265 1.358 1.00 0.00 MAIN END X-PLOR> X-PLOR>{* exercise re-initialization *} X-PLOR> X-PLOR>restraints plane PLANe> init PLANe> group PLANe-GROUp> selection=( name ca or name n or name ht* ) SELRPN: 5 atoms have been selected out of 19 PLANe-GROUp> weight=500. PLANe-GROUp> end PLANe> group PLANe-GROUp> selection=( not ( name ca or name n or name ht* ) ) SELRPN: 14 atoms have been selected out of 19 PLANe-GROUp> weight=400. PLANe-GROUp> end PLANe>end X-PLOR> X-PLOR>energy end --------------- cycle= 5 -------------------------------------------------- | Etotal =880.073 grad(E)=20.404 E(BOND)=62.624 E(ANGL)=813.685 | | E(PLAN)=3.763 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>stop HEAP: maximum use= 1036922 current use= 894360 X-PLOR: total CPU time= 0.0900 s X-PLOR: entry time at 16:49:22 24-Jan-08 X-PLOR: exit time at 16:49:22 24-Jan-08