XPLOR-NIH version 2.9.5 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: [unknown] on: x86/Linux at: 04-Jun-04 10:27:36 X-PLOR>remarks test NOE restraints facility 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=mol1 SEGMENT> molecule name=lys number=1 end SEGMENT>end SEGMNT: 1 residues were inserted into segment "MOL1" XPLOR: current counts (number in parenthesis is maximum) NATOM= 13(MAXA= 200) NBOND= 12(MAXB= 100) NTHETA= 15(MAXT= 100) NGRP= 4(MAXGRP= 100) NPHI= 7(MAXP= 100) NIMPHI= 1(MAXIMP= 100) NDON= 4(MAXPAD= 100) NACC= 1(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR>segment SEGMENT> name=mol2 SEGMENT> molecule name=lys number=1 end SEGMENT>end SEGMNT: 1 residues were inserted into segment "MOL2" XPLOR: current counts (number in parenthesis is maximum) NATOM= 26(MAXA= 200) NBOND= 24(MAXB= 100) NTHETA= 30(MAXT= 100) NGRP= 8(MAXGRP= 100) NPHI= 14(MAXP= 100) NIMPHI= 2(MAXIMP= 100) NDON= 8(MAXPAD= 100) NACC= 2(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR>delete selection=( not ( name nz or name hz* or name ce )) end SELRPN: 16 atoms have been selected out of 26 MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 10(MAXA= 200) NBOND= 8(MAXB= 100) NTHETA= 12(MAXT= 100) NGRP= 2(MAXGRP= 100) NPHI= 0(MAXP= 100) NIMPHI= 0(MAXIMP= 100) NDON= 6(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR>coor COOR> natom=10 COOR> 1 LYS CE -0.48402 1.36680 0.00000 MOL1 1 0.00000 X-PLOR> X-PLOR>coor rotate angle=180.0 selection=( segid mol2 ) vector=( 0.0 0.0 1.0) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. Rotation matrix = -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 Corresp. Eulerian angles (theta1,theta2,theta3) 180.0000 0.0000 0.0000 Corresp. spherical polar angles (psi,phi,kappa) 90.0000 90.0000 180.0000 Corresp. rotation angle 180.0000 about axis 0.0000 0.0000 1.0000 Corresp. quaternions 0.0000 0.0000 0.0000 1.0000 COOR: rotation center = 0.000000 0.000000 0.000000 COOR: selected coordinates rotated X-PLOR> X-PLOR>coor translate vector=( 1.0 0.0 0.0 ) dist=3.0 selection=( segid mol2 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( 3.000000 0.000000 0.000000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>write coor end REMARK FILENAME="OUTPUT" REMARK PARAM11.PRO ( from PARAM6A ) REMARK =========== REMARK PROTEIN PARAMETERS: REMARK PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) REMARK TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) REMARK LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 REMARK CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. REMARK JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 REMARK DATE:04-Jun-04 10:27:36 created by user: [unknown] ATOM 1 CE LYS 1 -0.484 1.367 0.000 1.00 0.00 MOL1 ATOM 2 NZ LYS 1 0.000 0.000 0.000 1.00 0.00 MOL1 ATOM 3 HZ1 LYS 1 1.040 0.000 0.000 1.00 0.00 MOL1 ATOM 4 HZ2 LYS 1 -0.346 -0.491 0.849 1.00 0.00 MOL1 ATOM 5 HZ3 LYS 1 -0.346 -0.491 -0.849 1.00 0.00 MOL1 ATOM 6 CE LYS 1 3.484 -1.367 0.000 1.00 0.00 MOL2 ATOM 7 NZ LYS 1 3.000 0.000 0.000 1.00 0.00 MOL2 ATOM 8 HZ1 LYS 1 1.960 0.000 0.000 1.00 0.00 MOL2 ATOM 9 HZ2 LYS 1 3.346 0.491 0.849 1.00 0.00 MOL2 ATOM 10 HZ3 LYS 1 3.346 0.491 -0.849 1.00 0.00 MOL2 END X-PLOR> X-PLOR>flags exclude * include noe end X-PLOR> X-PLOR>{* generate one NOE constraint among groups of hydrogens *} X-PLOR>{* ===================================================== *} X-PLOR> X-PLOR>noe NOE> reset NOE> nrestraints=100 NOE: allocating space for 100 restraints. NOE> temperature=300.0 NOE> class one NOE> assign ( atom mol1 1 hz* ) ( atom mol2 1 hz*) 4.0 0.08 0.17 SELRPN: 3 atoms have been selected out of 10 SELRPN: 3 atoms have been selected out of 10 NOE> ? NOE: total number of restraints: 1 partitioned into 1 classes NOE: ceiling= 30.000 current allocation= 100 NOE>end X-PLOR> X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 MOL2 1 LYS HZ3 R= 1.325 NOE= 4.00 (- 0.08/+ 0.17) Delta= 2.675 E(NOE)= 214.736 NOEPRI: RMS diff. = 2.675, #(violat.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 2.675, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR>noe scale one 0.5 end X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 0.500 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 MOL2 1 LYS HZ3 R= 1.325 NOE= 4.00 (- 0.08/+ 0.17) Delta= 2.675 E(NOE)= 166.688 NOEPRI: RMS diff. = 2.675, #(violat.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 2.675, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR>noe scale one 0.8 end X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 0.800 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 MOL2 1 LYS HZ3 R= 1.325 NOE= 4.00 (- 0.08/+ 0.17) Delta= 2.675 E(NOE)= 214.736 NOEPRI: RMS diff. = 2.675, #(violat.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 2.675, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR>noe scale one 1.0 end X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 MOL2 1 LYS HZ3 R= 1.325 NOE= 4.00 (- 0.08/+ 0.17) Delta= 2.675 E(NOE)= 214.736 NOEPRI: RMS diff. = 2.675, #(violat.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 2.675, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR> X-PLOR>pick bond ( atom mol1 1 hz1 ) ( atom mol2 1 hz1 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 0.920000 X-PLOR>pick bond ( atom mol1 1 hz1 ) ( atom mol2 1 hz2 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 2.506031 X-PLOR>pick bond ( atom mol1 1 hz1 ) ( atom mol2 1 hz3 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 2.506031 X-PLOR>pick bond ( atom mol1 1 hz2 ) ( atom mol2 1 hz1 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 2.506031 X-PLOR>pick bond ( atom mol1 1 hz2 ) ( atom mol2 1 hz2 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 3.820627 X-PLOR>pick bond ( atom mol1 1 hz2 ) ( atom mol2 1 hz3 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 4.180964 X-PLOR>pick bond ( atom mol1 1 hz3 ) ( atom mol2 1 hz1 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 2.506031 X-PLOR>pick bond ( atom mol1 1 hz3 ) ( atom mol2 1 hz2 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 4.180964 X-PLOR>pick bond ( atom mol1 1 hz3 ) ( atom mol2 1 hz3 ) geometry SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 GEOM= 3.820627 X-PLOR> X-PLOR>energy end --------------- cycle= 1 -------------------------------------------------- | Etotal =214.736 grad(E)=59.157 E(NOE )=214.736 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first step=0.0001 tol=0.0 selection=( hydrogen ) end SELRPN: 6 atoms have been selected out of 10 TESTFD: Parameters: STEP= 0.00010 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 3 X ( MOL1 1 LYS HZ1 ) 229.115488 229.115488 0.000000 3 Y ( MOL1 1 LYS HZ1 ) 0.080530 0.080530 0.000000 3 Z ( MOL1 1 LYS HZ1 ) 0.000000 0.000000 0.000000 4 X ( MOL1 1 LYS HZ2 ) 0.204593 0.204593 0.000000 4 Y ( MOL1 1 LYS HZ2 ) 0.044366 0.044366 0.000000 4 Z ( MOL1 1 LYS HZ2 ) -0.071963 -0.071963 0.000000 5 X ( MOL1 1 LYS HZ3 ) 0.204593 0.204593 0.000000 5 Y ( MOL1 1 LYS HZ3 ) 0.044366 0.044366 0.000000 5 Z ( MOL1 1 LYS HZ3 ) 0.071963 0.071963 0.000000 8 X ( MOL2 1 LYS HZ1 ) -229.115488 -229.115488 0.000000 8 Y ( MOL2 1 LYS HZ1 ) -0.080530 -0.080530 0.000000 8 Z ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 9 X ( MOL2 1 LYS HZ2 ) -0.204593 -0.204593 0.000000 9 Y ( MOL2 1 LYS HZ2 ) -0.044366 -0.044366 0.000000 9 Z ( MOL2 1 LYS HZ2 ) -0.071963 -0.071963 0.000000 10 X ( MOL2 1 LYS HZ3 ) -0.204593 -0.204593 0.000000 10 Y ( MOL2 1 LYS HZ3 ) -0.044366 -0.044366 0.000000 10 Z ( MOL2 1 LYS HZ3 ) 0.071963 0.071963 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR> X-PLOR>{* translate second molecule in order to test switch *} X-PLOR>{* ================================================= *} X-PLOR> X-PLOR>coor translate vector=( 1.0 0.0 0.0 ) dist=3.0 selection=( segid mol2 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( 3.000000 0.000000 0.000000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 MOL2 1 LYS HZ3 R= 5.162 NOE= 4.00 (- 0.08/+ 0.17) Delta= -1.162 E(NOE)= 13.918 NOEPRI: RMS diff. = 1.162, #(violat.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 1.162, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR> X-PLOR>energy end --------------- cycle= 2 -------------------------------------------------- | Etotal =13.918 grad(E)=5.792 E(NOE )=13.918 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first step=0.0001 tol=0.0 selection=( hydrogen ) end SELRPN: 6 atoms have been selected out of 10 TESTFD: Parameters: STEP= 0.00010 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 3 X ( MOL1 1 LYS HZ1 ) -22.109247 -22.109247 0.000000 3 Y ( MOL1 1 LYS HZ1 ) -0.354968 -0.354968 0.000000 3 Z ( MOL1 1 LYS HZ1 ) 0.000000 0.000000 0.000000 4 X ( MOL1 1 LYS HZ2 ) -2.626404 -2.626404 0.000000 4 Y ( MOL1 1 LYS HZ2 ) -0.281323 -0.281323 0.000000 4 Z ( MOL1 1 LYS HZ2 ) 0.385855 0.385855 0.000000 5 X ( MOL1 1 LYS HZ3 ) -2.626404 -2.626404 0.000000 5 Y ( MOL1 1 LYS HZ3 ) -0.281323 -0.281323 0.000000 5 Z ( MOL1 1 LYS HZ3 ) -0.385855 -0.385855 0.000000 8 X ( MOL2 1 LYS HZ1 ) 22.109247 22.109247 0.000000 8 Y ( MOL2 1 LYS HZ1 ) 0.354968 0.354968 0.000000 8 Z ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 9 X ( MOL2 1 LYS HZ2 ) 2.626404 2.626404 0.000000 9 Y ( MOL2 1 LYS HZ2 ) 0.281323 0.281323 0.000000 9 Z ( MOL2 1 LYS HZ2 ) 0.385855 0.385855 0.000000 10 X ( MOL2 1 LYS HZ3 ) 2.626404 2.626404 0.000000 10 Y ( MOL2 1 LYS HZ3 ) 0.281323 0.281323 0.000000 10 Z ( MOL2 1 LYS HZ3 ) -0.385855 -0.385855 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR> X-PLOR> X-PLOR> X-PLOR>{* add another NOE constraint *} X-PLOR>{* ========================== *} X-PLOR>noe NOE> temperature=300.0 NOE> class two NOE> assign ( atom mol1 1 hz1 ) ( atom mol2 1 hz2 ) 4.0 0.03 0.12 SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 NOE>end X-PLOR> X-PLOR>noe scale two 3.0 end X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 MOL2 1 LYS HZ3 R= 5.162 NOE= 4.00 (- 0.08/+ 0.17) Delta= -1.162 E(NOE)= 13.918 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS TWO +++++++++++++++++++++++++++++++++++ for this class: SCALe= 3.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 5.396 NOE= 4.00 (- 0.03/+ 0.12) Delta= -1.396 E(NOE)= 58.468 NOEPRI: RMS diff. = 1.284, #(violat.> 0.5)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 1.162, #(viol.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class TWO = 1.396, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR>noe scale two 1.0 end X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 MOL2 1 LYS HZ3 R= 5.162 NOE= 4.00 (- 0.08/+ 0.17) Delta= -1.162 E(NOE)= 13.918 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS TWO +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 5.396 NOE= 4.00 (- 0.03/+ 0.12) Delta= -1.396 E(NOE)= 40.342 NOEPRI: RMS diff. = 1.284, #(violat.> 0.5)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 1.162, #(viol.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class TWO = 1.396, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR> X-PLOR>energy end --------------- cycle= 3 -------------------------------------------------- | Etotal =54.260 grad(E)=18.719 E(NOE )=54.260 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first step=0.0001 tol=0.0 selection=( hydrogen ) end SELRPN: 6 atoms have been selected out of 10 TESTFD: Parameters: STEP= 0.00010 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 3 X ( MOL1 1 LYS HZ1 ) -78.942362 -78.942362 0.000000 3 Y ( MOL1 1 LYS HZ1 ) -5.612559 -5.612559 0.000000 3 Z ( MOL1 1 LYS HZ1 ) -9.093543 -9.093543 0.000000 4 X ( MOL1 1 LYS HZ2 ) -2.626404 -2.626404 0.000000 4 Y ( MOL1 1 LYS HZ2 ) -0.281323 -0.281323 0.000000 4 Z ( MOL1 1 LYS HZ2 ) 0.385855 0.385855 0.000000 5 X ( MOL1 1 LYS HZ3 ) -2.626404 -2.626404 0.000000 5 Y ( MOL1 1 LYS HZ3 ) -0.281323 -0.281323 0.000000 5 Z ( MOL1 1 LYS HZ3 ) -0.385855 -0.385855 0.000000 8 X ( MOL2 1 LYS HZ1 ) 22.109247 22.109247 0.000000 8 Y ( MOL2 1 LYS HZ1 ) 0.354968 0.354968 0.000000 8 Z ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 9 X ( MOL2 1 LYS HZ2 ) 59.459519 59.459519 0.000000 9 Y ( MOL2 1 LYS HZ2 ) 5.538914 5.538914 0.000000 9 Z ( MOL2 1 LYS HZ2 ) 9.479398 9.479398 0.000000 10 X ( MOL2 1 LYS HZ3 ) 2.626404 2.626404 0.000000 10 Y ( MOL2 1 LYS HZ3 ) 0.281323 0.281323 0.000000 10 Z ( MOL2 1 LYS HZ3 ) -0.385855 -0.385855 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>display $NOE 54.2601 X-PLOR> X-PLOR>{* test NOE PREDict facility *} X-PLOR>{* ========================= *} X-PLOR>noe NOE> predict from=( hydrogen ) to=( hydrogen ) cuton=0.0 cutoff=10.0 end SELRPN: 6 atoms have been selected out of 10 SELRPN: 6 atoms have been selected out of 10 NOEPRD-warning: NOE restraints database erased. ======================================== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 MOL2 1 LYS HZ3 ( ( )^-1/6 ) = 5.162 NOE> NOE> !exercise former bug NOE> predict from=( id 3 ) to=( id 8 ) cuton=0.0 cutoff=10.0 end SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 ======================================== set-i-atoms MOL2 1 LYS HZ1 set-j-atoms MOL1 1 LYS HZ1 ( ( )^-1/6 ) = 3.920 NOE> predict from=( id 3 ) to=( id 8 ) cuton=0.0 cutoff=10.0 end SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 ======================================== set-i-atoms MOL2 1 LYS HZ1 set-j-atoms MOL1 1 LYS HZ1 ( ( )^-1/6 ) = 3.920 NOE>end X-PLOR> X-PLOR> X-PLOR>{* now test the square-well potential *} X-PLOR>noe NOE> reset NOE> nrestraints=100 NOE: allocating space for 100 restraints. NOE> class three NOE> assign ( atom mol1 1 hz1 ) ( atom mol2 1 hz2 ) 4.0 1.0 2.0 SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 NOE> scale three 1.0 NOE> potential three square-well NOE> sqconstant three 20.0 NOE> sqexponent three 4 NOE>end X-PLOR> X-PLOR>print threshold 0.5 noe NOEPRI: RMS diff. = 0.000, #(violat.> 0.5)= 0 of 1 NOEs NOEPRI: RMS diff. class THRE = 0.000, #(viol.> 0.5)= 0 of 1 NOEs X-PLOR> X-PLOR>coor translate vector=( 7.0 0.0 0.0 ) sele=( segid mol1 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( 7.000000 0.000000 0.000000 ) COOR: selected coordinates translated X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS THRE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 4 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 1.957 NOE= 4.00 (- 1.00/+ 2.00) Delta= 1.043 E(NOE)= 23.646 NOEPRI: RMS diff. = 1.043, #(violat.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class THRE = 1.043, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR>test first step=0.0001 tol=0.0 selection=( hydrogen ) end SELRPN: 6 atoms have been selected out of 10 TESTFD: Parameters: STEP= 0.00010 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 3 X ( MOL1 1 LYS HZ1 ) -78.496927 -78.496928 0.000000 3 Y ( MOL1 1 LYS HZ1 ) 22.748320 22.748320 0.000000 3 Z ( MOL1 1 LYS HZ1 ) 39.345552 39.345552 0.000000 4 X ( MOL1 1 LYS HZ2 ) 0.000000 0.000000 0.000000 4 Y ( MOL1 1 LYS HZ2 ) 0.000000 0.000000 0.000000 4 Z ( MOL1 1 LYS HZ2 ) 0.000000 0.000000 0.000000 5 X ( MOL1 1 LYS HZ3 ) 0.000000 0.000000 0.000000 5 Y ( MOL1 1 LYS HZ3 ) 0.000000 0.000000 0.000000 5 Z ( MOL1 1 LYS HZ3 ) 0.000000 0.000000 0.000000 8 X ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 8 Y ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 8 Z ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 9 X ( MOL2 1 LYS HZ2 ) 78.496927 78.496928 0.000000 9 Y ( MOL2 1 LYS HZ2 ) -22.748320 -22.748320 0.000000 9 Z ( MOL2 1 LYS HZ2 ) -39.345552 -39.345552 0.000000 10 X ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 10 Y ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 10 Z ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR>minimize powell nstep=30 end POWELL: number of degrees of freedom= 30 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =23.646 grad(E)=23.420 E(NOE )=23.646 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =7.577 grad(E)=9.975 E(NOE )=7.577 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0013 ----------------------- | Etotal =1.815 grad(E)=3.416 E(NOE )=1.815 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0009 ----------------------- | Etotal =0.457 grad(E)=1.214 E(NOE )=0.457 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0036 ----------------------- | Etotal =0.317 grad(E)=0.924 E(NOE )=0.317 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0122 ----------------------- | Etotal =0.067 grad(E)=0.287 E(NOE )=0.067 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0073 ----------------------- | Etotal =0.017 grad(E)=0.104 E(NOE )=0.017 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0053 ----------------------- | Etotal =0.004 grad(E)=0.036 E(NOE )=0.004 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0285 ----------------------- | Etotal =0.003 grad(E)=0.030 E(NOE )=0.003 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.1300 ----------------------- | Etotal =0.001 grad(E)=0.009 E(NOE )=0.001 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0773 ----------------------- | Etotal =0.000 grad(E)=0.003 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0564 ----------------------- | Etotal =0.000 grad(E)=0.001 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.2922 ----------------------- | Etotal =0.000 grad(E)=0.001 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 1.2909 ----------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.7687 ----------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.5607 ----------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum X-PLOR>print threshold 0.5 noe NOEPRI: RMS diff. = 0.012, #(violat.> 0.5)= 0 of 1 NOEs NOEPRI: RMS diff. class THRE = 0.012, #(viol.> 0.5)= 0 of 1 NOEs X-PLOR> X-PLOR>coor translate vector=( -10.0 -2.0 -1.0 ) sele=( segid mol1 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -10.000000 -2.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS THRE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 4 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 8.234 NOE= 4.00 (- 1.00/+ 2.00) Delta= -2.234 E(NOE)= 498.325 NOEPRI: RMS diff. = 2.234, #(violat.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class THRE = 2.234, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR>test first step=0.0001 tol=0.0 selection=( hydrogen ) end SELRPN: 6 atoms have been selected out of 10 TESTFD: Parameters: STEP= 0.00010 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 3 X ( MOL1 1 LYS HZ1 ) -803.336938 -803.336940 0.000001 3 Y ( MOL1 1 LYS HZ1 ) -297.893149 -297.893150 0.000000 3 Z ( MOL1 1 LYS HZ1 ) -248.780766 -248.780766 0.000000 4 X ( MOL1 1 LYS HZ2 ) 0.000000 0.000000 0.000000 4 Y ( MOL1 1 LYS HZ2 ) 0.000000 0.000000 0.000000 4 Z ( MOL1 1 LYS HZ2 ) 0.000000 0.000000 0.000000 5 X ( MOL1 1 LYS HZ3 ) 0.000000 0.000000 0.000000 5 Y ( MOL1 1 LYS HZ3 ) 0.000000 0.000000 0.000000 5 Z ( MOL1 1 LYS HZ3 ) 0.000000 0.000000 0.000000 8 X ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 8 Y ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 8 Z ( MOL2 1 LYS HZ1 ) 0.000000 0.000000 0.000000 9 X ( MOL2 1 LYS HZ2 ) 803.336938 803.336940 0.000001 9 Y ( MOL2 1 LYS HZ2 ) 297.893149 297.893150 0.000000 9 Z ( MOL2 1 LYS HZ2 ) 248.780766 248.780766 0.000000 10 X ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 10 Y ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 10 Z ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR>minimize powell nstep=30 end POWELL: number of degrees of freedom= 30 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =498.325 grad(E)=230.359 E(NOE )=498.325 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =304.910 grad(E)=159.368 E(NOE )=304.910 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =65.416 grad(E)=50.239 E(NOE )=65.416 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =16.789 grad(E)=18.115 E(NOE )=16.789 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =4.178 grad(E)=6.383 E(NOE )=4.178 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0009 ----------------------- | Etotal =3.209 grad(E)=5.237 E(NOE )=3.209 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0042 ----------------------- | Etotal =0.663 grad(E)=1.604 E(NOE )=0.663 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0025 ----------------------- | Etotal =0.171 grad(E)=0.581 E(NOE )=0.171 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0018 ----------------------- | Etotal =0.043 grad(E)=0.205 E(NOE )=0.043 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0093 ----------------------- | Etotal =0.032 grad(E)=0.165 E(NOE )=0.032 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0410 ----------------------- | Etotal =0.007 grad(E)=0.051 E(NOE )=0.007 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0244 ----------------------- | Etotal =0.002 grad(E)=0.018 E(NOE )=0.002 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0178 ----------------------- | Etotal =0.000 grad(E)=0.006 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0927 ----------------------- | Etotal =0.000 grad(E)=0.005 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.4108 ----------------------- | Etotal =0.000 grad(E)=0.002 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.2446 ----------------------- | Etotal =0.000 grad(E)=0.001 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.1784 ----------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.9264 ----------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 4.1041 ----------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum X-PLOR>print threshold 0.5 noe NOEPRI: RMS diff. = 0.014, #(violat.> 0.5)= 0 of 1 NOEs NOEPRI: RMS diff. class THRE = 0.014, #(viol.> 0.5)= 0 of 1 NOEs X-PLOR> X-PLOR> X-PLOR>noe NOE> class four NOE> potential=four=biharmonic NOE> averaging=four=center NOE> assign ( atom mol1 1 hz* ) ( atom mol2 1 hz2 or atom mol2 1 hz1 ) SELRPN: 3 atoms have been selected out of 10 SELRPN: 2 atoms have been selected out of 10 Distance= 4.0 2.0 2.0 NOE>end X-PLOR> X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FOUR +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 R= 7.824 NOE= 4.00 (- 2.00/+ 2.00) Delta= -3.824 E(NOE)= 1.090 NOEPRI: RMS diff. = 2.704, #(violat.> 0.5)= 1 of 2 NOEs NOEPRI: RMS diff. class THRE = 0.014, #(viol.> 0.5)= 0 of 1 NOEs NOEPRI: RMS diff. class FOUR = 3.824, #(viol.> 0.5)= 1 of 1 NOEs X-PLOR>pick bond ( atom mol1 1 hz* ) ( atom mol2 1 hz2 or atom mol2 1 hz1 ) geometry SELRPN: 3 atoms have been selected out of 10 SELRPN: 2 atoms have been selected out of 10 PICK: bond between CM of selected atoms GEOM= 7.824192 X-PLOR>test first step=0.0001 tol=0.0 selection=( hydrogen ) end SELRPN: 6 atoms have been selected out of 10 TESTFD: Parameters: STEP= 0.00010 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 3 X ( MOL1 1 LYS HZ1 ) -0.178221 -0.178221 0.000000 3 Y ( MOL1 1 LYS HZ1 ) -0.057648 -0.057648 0.000000 3 Z ( MOL1 1 LYS HZ1 ) -0.032903 -0.032903 0.000000 4 X ( MOL1 1 LYS HZ2 ) -0.178044 -0.178044 0.000000 4 Y ( MOL1 1 LYS HZ2 ) -0.057583 -0.057583 0.000000 4 Z ( MOL1 1 LYS HZ2 ) -0.032848 -0.032848 0.000000 5 X ( MOL1 1 LYS HZ3 ) -0.178044 -0.178044 0.000000 5 Y ( MOL1 1 LYS HZ3 ) -0.057583 -0.057583 0.000000 5 Z ( MOL1 1 LYS HZ3 ) -0.032848 -0.032848 0.000000 8 X ( MOL2 1 LYS HZ1 ) 0.267066 0.267066 0.000000 8 Y ( MOL2 1 LYS HZ1 ) 0.086374 0.086374 0.000000 8 Z ( MOL2 1 LYS HZ1 ) 0.049271 0.049271 0.000000 9 X ( MOL2 1 LYS HZ2 ) 0.267243 0.267243 0.000000 9 Y ( MOL2 1 LYS HZ2 ) 0.086440 0.086440 0.000000 9 Z ( MOL2 1 LYS HZ2 ) 0.049326 0.049326 0.000000 10 X ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 10 Y ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 10 Z ( MOL2 1 LYS HZ3 ) 0.000000 0.000000 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>noe NOE> scale three 0.0 NOE>end X-PLOR>mini powell nstep=20 end POWELL: number of degrees of freedom= 30 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =1.090 grad(E)=0.095 E(NOE )=1.090 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.3509 ----------------------- | Etotal =0.997 grad(E)=0.091 E(NOE )=0.997 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 3.1581 ----------------------- | Etotal =0.347 grad(E)=0.054 E(NOE )=0.347 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 4.5425 ----------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS THRE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 0.000 AVERage=R-6 POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 4 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 4.00 (- 1.00/+ 2.00) Delta= 0.741 E(NOE)= 0.000 NOEPRI: RMS diff. = 0.524, #(violat.> 0.5)= 1 of 2 NOEs NOEPRI: RMS diff. class THRE = 0.741, #(viol.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class FOUR = 0.000, #(viol.> 0.5)= 0 of 1 NOEs X-PLOR> X-PLOR>noe NOE> scale thre 1.0 NOE> sqoffset thre 0.5 NOE>end X-PLOR>print threshold 0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS THRE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 4 SQOFfsets(+/-)= 0.500 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 4.00 (- 1.00/+ 2.00) Delta= 0.741 E(NOE)= 6.023 NOEPRI: RMS diff. = 0.524, #(violat.> 0.5)= 1 of 2 NOEs NOEPRI: RMS diff. class THRE = 0.741, #(viol.> 0.5)= 1 of 1 NOEs NOEPRI: RMS diff. class FOUR = 0.000, #(viol.> 0.5)= 0 of 1 NOEs X-PLOR> X-PLOR>noe NOE> class five NOE> potential=five=square NOE> averaging=five=center NOE> assign ( atom mol1 1 hz1 ) ( atom mol2 1 hz2 ) SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 Distance= 8.0 2.0 2.0 NOE> class six NOE> potential=six=square NOE> averaging=six=center NOE> assign ( atom mol1 1 hz1 ) ( atom mol2 1 hz2 ) SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 Distance= 3.0 2.0 2.0 NOE> countviolations five COUNTV: 1 violations in class FIVE smallest violation= 3.741 NOE> display $result 3.74078 NOE> countviolations six COUNTV: 0 violations in class SIX NOE> display $result 0 NOE>end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS THRE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 4 SQOFfsets(+/-)= 0.500 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 4.00 (- 1.00/+ 2.00) Delta= 0.741 E(NOE)= 6.023 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FOUR +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 R= 4.000 NOE= 4.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 3 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 8.00 (- 2.00/+ 2.00) Delta= 3.741 E(NOE)= 279.869 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 4 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 3.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 NOEPRI: RMS diff. = 1.907, #(violat.> 0.0)= 4 of 4 NOEs NOEPRI: RMS diff. class THRE = 0.741, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class FOUR = 0.000, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class FIVE = 3.741, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 0.000, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>noe NOE> distribute five six 5.0 DISNOE: 1 restraints reclassified 2 restraints in class FIVE 0 restraints in class SIX NOE>end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS THRE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 4 SQOFfsets(+/-)= 0.500 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 4.00 (- 1.00/+ 2.00) Delta= 0.741 E(NOE)= 6.023 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FOUR +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 MOL1 1 LYS HZ2 MOL1 1 LYS HZ3 set-j-atoms MOL2 1 LYS HZ1 MOL2 1 LYS HZ2 R= 4.000 NOE= 4.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 20.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 3 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 8.00 (- 2.00/+ 2.00) Delta= 3.741 E(NOE)= 279.869 ========== spectrum 1 restraint 4 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 3.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 NOEPRI: RMS diff. = 1.907, #(violat.> 0.0)= 4 of 4 NOEs NOEPRI: RMS diff. class THRE = 0.741, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class FOUR = 0.000, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class FIVE = 2.645, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR>energy end --------------- cycle= 4 -------------------------------------------------- | Etotal =285.892 grad(E)=47.031 E(NOE )=285.892 | ------------------------------------------------------------------------------- X-PLOR>noe NOE> reset NOE> nrestraints=100 NOE: allocating space for 100 restraints. NOE> class five NOE> potential=five=soft NOE> soexponent five 1 NOE> sqconstant five 2.0 NOE> sqexponent five 2 NOE> rswitch five 3.0 NOE> asymptote five 0.0 NOE> averaging=five=center NOE> assign ( atom mol1 1 hz1 ) ( atom mol2 1 hz2 ) SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 Distance= 2.0 2.0 2.0 NOE> class six NOE> potential=six=square NOE> sqconstant six 2.0 NOE> sqexponent six 2 NOE> averaging=six=center NOE> assign ( atom mol1 1 hz1 ) ( atom mol2 1 hz2 ) SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 Distance= 2.0 2.0 2.0 NOE>end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 3.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 NOEPRI: RMS diff. = 0.000, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 0.000, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 0.000, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 5 -------------------------------------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- X-PLOR>noe NOE> rswitch five 4.0 NOE>end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 4.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 NOEPRI: RMS diff. = 0.000, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 0.000, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 0.000, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 6 -------------------------------------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>noe NOE> rswitch five 2.0 NOE>end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 2.259 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 NOEPRI: RMS diff. = 0.000, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 0.000, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 0.000, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 7 -------------------------------------------------- | Etotal =0.000 grad(E)=0.000 E(NOE )=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>coor translate sele=( segid mol2 ) vector=( -1.0 -1.0 -1.0 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -1.000000 -1.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 0.845 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 0.845 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 NOEPRI: RMS diff. = 0.000, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 0.000, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 0.000, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>coor translate sele=( segid mol2 ) vector=( -1.0 -1.0 -1.0 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -1.000000 -1.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 1.524 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 1.524 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 NOEPRI: RMS diff. = 0.000, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 0.000, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 0.000, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>coor translate sele=( segid mol2 ) vector=( -1.0 -1.0 -1.0 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -1.000000 -1.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 3.152 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 3.152 NOE= 2.00 (- 2.00/+ 2.00) Delta= 0.000 E(NOE)= 0.000 NOEPRI: RMS diff. = 0.000, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 0.000, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 0.000, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>coor translate sele=( segid mol2 ) vector=( -1.0 -1.0 -1.0 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -1.000000 -1.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 4.852 NOE= 2.00 (- 2.00/+ 2.00) Delta= -0.852 E(NOE)= 1.452 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 4.852 NOE= 2.00 (- 2.00/+ 2.00) Delta= -0.852 E(NOE)= 1.452 NOEPRI: RMS diff. = 0.852, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 0.852, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 0.852, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>coor translate sele=( segid mol2 ) vector=( -1.0 -1.0 -1.0 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -1.000000 -1.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 6.569 NOE= 2.00 (- 2.00/+ 2.00) Delta= -2.569 E(NOE)= 11.543 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 6.569 NOE= 2.00 (- 2.00/+ 2.00) Delta= -2.569 E(NOE)= 13.199 NOEPRI: RMS diff. = 2.569, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 2.569, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 2.569, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>coor translate sele=( segid mol2 ) vector=( -1.0 -1.0 -1.0 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -1.000000 -1.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 8.292 NOE= 2.00 (- 2.00/+ 2.00) Delta= -4.292 E(NOE)= 16.545 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 8.292 NOE= 2.00 (- 2.00/+ 2.00) Delta= -4.292 E(NOE)= 36.846 NOEPRI: RMS diff. = 4.292, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 4.292, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 4.292, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>coor translate sele=( segid mol2 ) vector=( -1.0 -1.0 -1.0 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -1.000000 -1.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 18.683 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 72.444 NOEPRI: RMS diff. = 6.018, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 6.018, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 6.018, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR> X-PLOR>noe NOE> assign ( atom mol1 1 hz1 ) ( atom mol2 1 hz2) 4.0 0.08 0.17 SELRPN: 1 atoms have been selected out of 10 SELRPN: 1 atoms have been selected out of 10 NOE>end X-PLOR>energy end --------------- cycle= 8 -------------------------------------------------- | Etotal =159.536 grad(E)=12.484 E(NOE )=159.536 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>noe NOE> partition=2 For set 1 there are 1 distance restraints. For set 2 there are 2 distance restraints. NOE> cv=1 NOE> ? NOE: total number of restraints: 3 partitioned into 2 classes NOE: ceiling= 30.000 current allocation= 100 NOE: data are partitioned into working set and test set. NOE: test set number= 1 NOE> print thres=0. $$$$$$$$$$$$$$$$$$ working set $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 18.683 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 72.444 NOEPRI: RMS diff. = 6.018, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 6.018, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 6.018, #(viol.> 0.0)= 1 of 1 NOEs $$$$$$$$$$$$$$$$$$$$ test set (TEST= 1) $$$$$$$$$$$$$$$$$$$$$$ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 3 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 4.00 (- 0.08/+ 0.17) Delta= -5.848 E(NOE)= 68.409 NOEPRI: RMS diff. = 5.848, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 5.848, #(viol.> 0.0)= 1 of 1 NOEs NOE>end X-PLOR>energy end --------------- cycle= 9 -------------------------------------------------- | Etotal =91.127 grad(E)=6.444 E(NOE )=91.127 | ------------------------------------------------------------------------------- X-PLOR>print noe $$$$$$$$$$$$$$$$$$ working set $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 18.683 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 72.444 NOEPRI: RMS diff. = 6.018, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 6.018, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 6.018, #(viol.> 0.0)= 1 of 1 NOEs $$$$$$$$$$$$$$$$$$$$ test set (TEST= 1) $$$$$$$$$$$$$$$$$$$$$$ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 3 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 4.00 (- 0.08/+ 0.17) Delta= -5.848 E(NOE)= 68.409 NOEPRI: RMS diff. = 5.848, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 5.848, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>display $rms $violations 6.01846 2 X-PLOR>display $test_rms $test_violations 5.84846 1 X-PLOR> X-PLOR>noe NOE> cv=2 NOE> ? NOE: total number of restraints: 3 partitioned into 2 classes NOE: ceiling= 30.000 current allocation= 100 NOE: data are partitioned into working set and test set. NOE: test set number= 2 NOE> print thres=0. $$$$$$$$$$$$$$$$$$ working set $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 3 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 4.00 (- 0.08/+ 0.17) Delta= -5.848 E(NOE)= 68.409 NOEPRI: RMS diff. = 5.848, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 5.848, #(viol.> 0.0)= 1 of 1 NOEs $$$$$$$$$$$$$$$$$$$$ test set (TEST= 2) $$$$$$$$$$$$$$$$$$$$$$ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 18.683 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 72.444 NOEPRI: RMS diff. = 6.018, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 6.018, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 6.018, #(viol.> 0.0)= 1 of 1 NOEs NOE>end X-PLOR>energy end --------------- cycle= 10 -------------------------------------------------- | Etotal =68.409 grad(E)=6.040 E(NOE )=68.409 | ------------------------------------------------------------------------------- X-PLOR>print noe $$$$$$$$$$$$$$$$$$ working set $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 3 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 4.00 (- 0.08/+ 0.17) Delta= -5.848 E(NOE)= 68.409 NOEPRI: RMS diff. = 5.848, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 5.848, #(viol.> 0.0)= 1 of 1 NOEs $$$$$$$$$$$$$$$$$$$$ test set (TEST= 2) $$$$$$$$$$$$$$$$$$$$$$ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS FIVE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=soft-square SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 2.000 ASYMptote= 0.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 18.683 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS SIX +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=square-well SQCOnstant= 2.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 ========== spectrum 1 restraint 2 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.018 NOE= 2.00 (- 2.00/+ 2.00) Delta= -6.018 E(NOE)= 72.444 NOEPRI: RMS diff. = 6.018, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class FIVE = 6.018, #(viol.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class SIX = 6.018, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>display $rms $violations 5.84846 1 X-PLOR>display $test_rms $test_violations 6.01846 2 X-PLOR> X-PLOR>stop HEAP: maximum use= 892978 current use= 868047 X-PLOR: total CPU time= 0.1700 s X-PLOR: entry time at 10:27:36 04-Jun-04 X-PLOR: exit time at 10:27:36 04-Jun-04