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 10:27:38 X-PLOR>remarks noetest6.inp X-PLOR>remarks test NOE restraints facility: time-averaging, running average 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>ATOM 1 CE LYS 1 -3.484 -0.633 -1.000 1.00 0.00 MOL1 COOR>ATOM 2 NZ LYS 1 -3.000 -2.000 -1.000 1.00 0.00 MOL1 X-PLOR> X-PLOR> X-PLOR>flags exclude * include noe end X-PLOR> X-PLOR> X-PLOR>noe NOE> reset {erases the current noe restraints} NOE> nrestraints 100 NOE: allocating space for 100 restraints. NOE> class one 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> 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> AVER one R-3 {Use r-3 averaging instead of r-6} NOE> raverage * RAVErage> on { turn on running-averaging } RAVErage> exponent 3 { uses r-3 averaging } RAVErage> reset current { reset to the current distance } RAVErage> end NOE>end X-PLOR> X-PLOR>energy end {N=1, the total number of evaluations} --------------- cycle= 1 -------------------------------------------------- | Etotal =619.030 grad(E)=41.821 E(NOE )=619.030 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.019 NOE= 4.00 (- 0.08/+ 0.17) Delta= -6.019 E(NOE)= 373.622 running-averaged = 10.019 ========== 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 MOL2 1 LYS HZ3 R= 8.878 NOE= 4.00 (- 0.08/+ 0.17) Delta= -4.878 E(NOE)= 245.408 running-averaged = 8.878 NOEPRI: RMS diff. = 5.478, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 5.478, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR>energy end {N=2} --------------- cycle= 2 -------------------------------------------------- | Etotal =619.030 grad(E)=41.821 E(NOE )=619.030 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.019 NOE= 4.00 (- 0.08/+ 0.17) Delta= -6.019 E(NOE)= 373.622 running-averaged = 10.019 ========== 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 MOL2 1 LYS HZ3 R= 8.878 NOE= 4.00 (- 0.08/+ 0.17) Delta= -4.878 E(NOE)= 245.408 running-averaged = 8.878 NOEPRI: RMS diff. = 5.478, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 5.478, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR>energy end {N=3} --------------- cycle= 3 -------------------------------------------------- | Etotal =619.030 grad(E)=41.821 E(NOE )=619.030 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.019 NOE= 4.00 (- 0.08/+ 0.17) Delta= -6.019 E(NOE)= 373.622 running-averaged = 10.019 ========== 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 MOL2 1 LYS HZ3 R= 8.878 NOE= 4.00 (- 0.08/+ 0.17) Delta= -4.878 E(NOE)= 245.408 running-averaged = 8.878 NOEPRI: RMS diff. = 5.478, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 5.478, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR> X-PLOR>{Now change the interproton distances, and see if the running-average changes too} 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>energy end {N=4} --------------- cycle= 4 -------------------------------------------------- | Etotal =1048.600 grad(E)=54.073 E(NOE )=1048.600 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 11.747 NOE= 4.00 (- 0.08/+ 0.17) Delta= -7.747 E(NOE)= 618.956 running-averaged = 10.357 ========== 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 MOL2 1 LYS HZ3 R= 10.454 NOE= 4.00 (- 0.08/+ 0.17) Delta= -6.454 E(NOE)= 429.644 running-averaged = 9.185 NOEPRI: RMS diff. = 7.130, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 7.130, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR>energy end {N=5} --------------- cycle= 5 -------------------------------------------------- | Etotal =1048.600 grad(E)=54.073 E(NOE )=1048.600 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 11.747 NOE= 4.00 (- 0.08/+ 0.17) Delta= -7.747 E(NOE)= 618.956 running-averaged = 10.584 ========== 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 MOL2 1 LYS HZ3 R= 10.454 NOE= 4.00 (- 0.08/+ 0.17) Delta= -6.454 E(NOE)= 429.644 running-averaged = 9.391 NOEPRI: RMS diff. = 7.130, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 7.130, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR>energy end {N=6} --------------- cycle= 6 -------------------------------------------------- | Etotal =1048.600 grad(E)=54.073 E(NOE )=1048.600 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 11.747 NOE= 4.00 (- 0.08/+ 0.17) Delta= -7.747 E(NOE)= 618.956 running-averaged = 10.747 ========== 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 MOL2 1 LYS HZ3 R= 10.454 NOE= 4.00 (- 0.08/+ 0.17) Delta= -6.454 E(NOE)= 429.644 running-averaged = 9.539 NOEPRI: RMS diff. = 7.130, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 7.130, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR>{The running average should now equal the average of the two distances} X-PLOR> X-PLOR>{Now change the analysis mode: energy calculated from running-average} X-PLOR>noe anal=rave end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 10.747 NOE= 4.00 (- 0.08/+ 0.17) Delta= -6.747 E(NOE)= 469.485 running-averaged = 10.747 (used in energy calculation) ========== 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 MOL2 1 LYS HZ3 R= 9.539 NOE= 4.00 (- 0.08/+ 0.17) Delta= -5.539 E(NOE)= 316.412 running-averaged = 9.539 (used in energy calculation) NOEPRI: RMS diff. = 6.172, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 6.172, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR>noe anal=curr end X-PLOR> X-PLOR>noe NOE> raverage * reset current end {reset the running-average distances} NOE>end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 11.747 NOE= 4.00 (- 0.08/+ 0.17) Delta= -7.747 E(NOE)= 618.956 running-averaged = 11.747 ========== 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 MOL2 1 LYS HZ3 R= 10.454 NOE= 4.00 (- 0.08/+ 0.17) Delta= -6.454 E(NOE)= 429.644 running-averaged = 10.454 NOEPRI: RMS diff. = 7.130, #(violat.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class ONE = 7.130, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR>energy end --------------- cycle= 7 -------------------------------------------------- | Etotal =1048.600 grad(E)=54.073 E(NOE )=1048.600 | ------------------------------------------------------------------------------- X-PLOR>{The running averages should now equal the current distances} X-PLOR> X-PLOR>{Test time-average facilities } X-PLOR> X-PLOR>noe NOE> reset {erases the current noe restraints} NOE> nrestraints 100 NOE: allocating space for 100 restraints. NOE> class one 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> AVER * R-3 {use r-3 averaging for pseudoatom groups} NOE> raverage * on reset current end {reset the running-average distances} NOE> taverage * TAVErage> on { turn on time-averaging } TAVErage> tau 50 { sets the decay constant in step numbers } TAVErage> exponent 3 { uses r-3 averaging } TAVErage> force nonconservative TAVErage> reset current TAVErage> end NOE>end X-PLOR> X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 11.747 NOE= 4.00 (- 0.08/+ 0.17) Delta= -7.747 E(NOE)= 618.956 running-averaged = 11.747 time-averaged = 11.747 NOEPRI: RMS diff. = 7.747, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 7.747, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 8 -------------------------------------------------- | Etotal =618.832 grad(E)=41.259 E(NOE )=618.832 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 11.747 NOE= 4.00 (- 0.08/+ 0.17) Delta= -7.747 E(NOE)= 618.956 running-averaged = 11.747 time-averaged = 11.746 NOEPRI: RMS diff. = 7.747, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 7.747, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 9 -------------------------------------------------- | Etotal =618.710 grad(E)=41.257 E(NOE )=618.710 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 11.747 NOE= 4.00 (- 0.08/+ 0.17) Delta= -7.747 E(NOE)= 618.956 running-averaged = 11.747 time-averaged = 11.745 NOEPRI: RMS diff. = 7.747, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 7.747, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 10 -------------------------------------------------- | Etotal =618.591 grad(E)=41.256 E(NOE )=618.591 | ------------------------------------------------------------------------------- X-PLOR>{Now change the interproton distances to check that the time-average changes correctly} X-PLOR>coor translate sele=( segid mol2 ) vector=( -3.0 -1.0 -1.0 ) end SELRPN: 5 atoms have been selected out of 10 COOR: using atom subset. COOR: translation vector =( -3.000000 -1.000000 -1.000000 ) COOR: selected coordinates translated X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 14.638 NOE= 4.00 (- 0.08/+ 0.17) Delta= -10.638 E(NOE)=1167.210 running-averaged = 11.747 time-averaged = 11.744 NOEPRI: RMS diff. = 10.638, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 10.638, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 11 -------------------------------------------------- | Etotal =624.567 grad(E)=51.495 E(NOE )=624.567 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 14.638 NOE= 4.00 (- 0.08/+ 0.17) Delta= -10.638 E(NOE)=1167.210 running-averaged = 12.262 time-averaged = 11.782 NOEPRI: RMS diff. = 10.638, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 10.638, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 12 -------------------------------------------------- | Etotal =630.527 grad(E)=51.578 E(NOE )=630.527 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 14.638 NOE= 4.00 (- 0.08/+ 0.17) Delta= -10.638 E(NOE)=1167.210 running-averaged = 12.619 time-averaged = 11.819 NOEPRI: RMS diff. = 10.638, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 10.638, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>energy end --------------- cycle= 13 -------------------------------------------------- | Etotal =636.470 grad(E)=51.660 E(NOE )=636.470 | ------------------------------------------------------------------------------- X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 14.638 NOE= 4.00 (- 0.08/+ 0.17) Delta= -10.638 E(NOE)=1167.210 running-averaged = 12.881 time-averaged = 11.855 NOEPRI: RMS diff. = 10.638, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 10.638, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>{Now change the analysis mode: energy calculated from running-average} X-PLOR>noe anal=rave end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 12.881 NOE= 4.00 (- 0.08/+ 0.17) Delta= -8.881 E(NOE)= 813.501 running-averaged = 12.881 (used in energy calculation) time-averaged = 11.855 NOEPRI: RMS diff. = 8.881, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 8.881, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>{Now change the analysis mode: energy calculated from time-average} X-PLOR>noe anal=tave end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 11.855 NOE= 4.00 (- 0.08/+ 0.17) Delta= -7.855 E(NOE)= 636.470 running-averaged = 12.881 time-averaged = 11.855 (used in energy calculation) NOEPRI: RMS diff. = 7.855, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 7.855, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>noe anal=curr end X-PLOR> X-PLOR>noe NOE> taverage * reset current end {reset the time-average distances} NOE>end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 14.638 NOE= 4.00 (- 0.08/+ 0.17) Delta= -10.638 E(NOE)=1167.210 running-averaged = 12.881 time-averaged = 14.638 NOEPRI: RMS diff. = 10.638, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 10.638, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR>noe NOE> taverage * reset constraint end {reset the time-average distances} NOE>end X-PLOR>print noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ONE +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms MOL1 1 LYS HZ1 set-j-atoms MOL2 1 LYS HZ2 R= 14.638 NOE= 4.00 (- 0.08/+ 0.17) Delta= -10.638 E(NOE)=1167.210 running-averaged = 12.881 time-averaged = 4.000 NOEPRI: RMS diff. = 10.638, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ONE = 10.638, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR> X-PLOR>stop HEAP: maximum use= 892978 current use= 868047 X-PLOR: total CPU time= 0.1500 s X-PLOR: entry time at 10:27:38 04-Jun-04 X-PLOR: exit time at 10:27:38 04-Jun-04