XPLOR-NIH version 2.18-pre4 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: 11-Jun-07 15:23:22 X-PLOR>remarks param3.inp X-PLOR>remarks test parameter learning and reduction facilities X-PLOR>remarks Thomas Simonson X-PLOR>remarks ================ X-PLOR> X-PLOR>topology @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>parameter PARRDR> nbonds NBDSET> atom cdie shift eps=1.0 NBDSET> cutnb=100.0 NBDSET> nbxmod=5 vswitch NBDSET> end PARRDR>end X-PLOR> X-PLOR>segment SEGMENT> name="1" 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 "1 " 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 1 TOPHAN 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 1 1 0.00000 X-PLOR> X-PLOR> X-PLOR>! create second trp molecule X-PLOR>duplicate segid="2" sele=(all) end SELRPN: 19 atoms have been selected out of 19 XPLOR: current counts (number in parenthesis is maximum) NATOM= 38(MAXA= 200) NBOND= 40(MAXB= 100) NTHETA= 56(MAXT= 100) NGRP= 12(MAXGRP= 100) NPHI= 20(MAXP= 100) NIMPHI= 30(MAXIMP= 100) NDON= 8(MAXPAD= 100) NACC= 4(MAXPAD= 100) NNB= 72(MAXNB= 100) X-PLOR>coor translate sele=(segid 2) vector=(20 0 0) end SELRPN: 19 atoms have been selected out of 38 COOR: using atom subset. COOR: translation vector =( 20.000000 0.000000 0.000000 ) COOR: selected coordinates translated X-PLOR> X-PLOR> X-PLOR>!----------------------------------------- X-PLOR>! atomic parameters before learn procedure X-PLOR>!----------------------------------------- X-PLOR> X-PLOR>parameters ? verbose end BOND C C 450.000 {sd= 0.026} 1.380 BOND C CH1E 405.000 {sd= 0.027} 1.520 BOND C CH2E 405.000 {sd= 0.027} 1.520 BOND C CH3E 405.000 {sd= 0.027} 1.520 BOND C CR1E 450.000 {sd= 0.026} 1.380 BOND C N 471.000 {sd= 0.025} 1.330 BOND C NC2 400.000 {sd= 0.027} 1.330 BOND C NH1 471.000 {sd= 0.025} 1.330 BOND C NH2 471.000 {sd= 0.025} 1.330 BOND C NP 471.000 {sd= 0.025} 1.330 BOND C NR 471.000 {sd= 0.025} 1.330 BOND C O 580.000 {sd= 0.023} 1.230 BOND C OC 580.000 {sd= 0.023} 1.230 BOND C OH1 450.000 {sd= 0.026} 1.380 BOND CH1E CH1E 225.000 {sd= 0.036} 1.530 BOND CH1E CH2E 225.000 {sd= 0.036} 1.520 BOND CH1E CH3E 225.000 {sd= 0.036} 1.520 BOND CH1E N 422.000 {sd= 0.026} 1.450 BOND CH1E NH1 422.000 {sd= 0.026} 1.450 BOND CH1E NH2 422.000 {sd= 0.026} 1.450 BOND CH1E NH3 422.000 {sd= 0.026} 1.450 BOND CH1E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E CH2E 225.000 {sd= 0.036} 1.520 BOND CH2E CH3E 225.000 {sd= 0.036} 1.540 BOND CH2E CR1E 250.000 {sd= 0.034} 1.450 BOND CH2E N 422.000 {sd= 0.026} 1.450 BOND CH2E NH1 422.000 {sd= 0.026} 1.450 BOND CH2E NH2 422.000 {sd= 0.026} 1.450 BOND CH2E NH3 422.000 {sd= 0.026} 1.450 BOND CH2E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E S 450.000 {sd= 0.026} 1.810 BOND CH2E SH1E 450.000 {sd= 0.026} 1.810 BOND CH3E NH1 422.000 {sd= 0.026} 1.490 BOND CH3E S 450.000 {sd= 0.026} 1.770 BOND CR1E CR1E 450.000 {sd= 0.026} 1.380 BOND CR1E NH1 450.000 {sd= 0.026} 1.305 BOND CR1E NR 450.000 {sd= 0.026} 1.305 BOND H NH1 405.000 {sd= 0.027} 0.980 BOND H NH2 405.000 {sd= 0.027} 0.980 BOND H OH1 450.000 {sd= 0.026} 0.960 BOND HC NC2 405.000 {sd= 0.027} 1.000 BOND HC NH1 405.000 {sd= 0.027} 0.980 BOND HC NH3 405.000 {sd= 0.027} 1.040 BOND OC S 400.000 {sd= 0.027} 1.430 BOND S S 500.000 {sd= 0.024} 2.020 ANGLe C C C 70.00 {sd= 3.726} 106.5000 ANGLe C C CH2E 65.00 {sd= 3.867} 126.5000 ANGLe C C CH3E 65.00 {sd= 3.867} 126.5000 ANGLe C C CR1E 70.00 {sd= 3.726} 122.5000 ANGLe C C NH1 65.00 {sd= 3.867} 109.0000 ANGLe C C NP 65.00 {sd= 3.867} 112.5000 ANGLe C C NR 65.00 {sd= 3.867} 112.5000 ANGLe C C OH1 65.00 {sd= 3.867} 119.0000 ANGLe C CH1E CH1E 70.00 {sd= 3.726} 110.0000 ANGLe C CH1E CH2E 70.00 {sd= 3.726} 109.5000 ANGLe C CH1E CH3E 70.00 {sd= 3.726} 106.5000 ANGLe C CH1E N 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH1 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH2 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH3 45.00 {sd= 4.648} 111.6000 ANGLe C CH2E CH1E 70.00 {sd= 3.726} 112.5000 ANGLe C CH2E CH2E 70.00 {sd= 3.726} 113.0000 ANGLe C CH2E NH1 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH2 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH3 70.00 {sd= 3.726} 111.6000 ANGLe C CR1E C 90.00 {sd= 3.286} 126.5000 ANGLe C CR1E CH2E 90.00 {sd= 3.286} 122.0000 ANGLe C CR1E CR1E 90.00 {sd= 3.286} 119.0000 ANGLe C CR1E NH1 90.00 {sd= 3.286} 109.5000 ANGLe C CR1E NR 90.00 {sd= 3.286} 106.5000 ANGLe C N CH1E 80.00 {sd= 3.486} 120.0000 ANGLe C N CH2E 80.00 {sd= 3.486} 120.0000 ANGLe C NC2 HC 35.00 {sd= 5.270} 120.0000 ANGLe C NH1 C 60.00 {sd= 4.025} 102.5000 ANGLe C NH1 CH1E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH2E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH3E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CR1E 60.00 {sd= 4.025} 108.0000 ANGLe C NH1 H 30.00 {sd= 5.692} 120.0000 ANGLe C NH2 H 30.00 {sd= 5.692} 120.0000 ANGLe C NP C 70.00 {sd= 3.726} 102.5000 ANGLe C NR C 70.00 {sd= 3.726} 102.5000 ANGLe C NR CR1E 70.00 {sd= 3.726} 109.5000 ANGLe C OH1 H 50.00 {sd= 4.409} 109.5000 ANGLe CH1E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH1E C OC 85.00 {sd= 3.382} 117.5000 ANGLe CH1E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH1E CH1E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH1E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH1E NH1 50.00 {sd= 4.409} 110.0000 ANGLe CH1E CH1E NH2 50.00 {sd= 4.409} 109.5000 ANGLe CH1E CH1E NH3 50.00 {sd= 4.409} 107.5000 ANGLe CH1E CH1E OH1 50.00 {sd= 4.409} 104.5000 ANGLe CH1E CH2E CH1E 45.00 {sd= 4.648} 117.0000 ANGLe CH1E CH2E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH2E CH3E 45.00 {sd= 4.648} 113.0000 ANGLe CH1E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH1E CH2E SH1E 50.00 {sd= 4.409} 112.5000 ANGLe CH1E N CH2E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E N CH3E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH2 CH2E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH3 CH2E 35.00 {sd= 5.270} 109.5000 ANGLe CH1E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH1E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E C CR1E 70.00 {sd= 3.726} 121.5000 ANGLe CH2E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH2 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NR 60.00 {sd= 4.025} 116.0000 ANGLe CH2E C O 85.00 {sd= 3.382} 121.6000 ANGLe CH2E C OC 85.00 {sd= 3.382} 118.5000 ANGLe CH2E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH2E CH1E CH3E 50.00 {sd= 4.409} 111.5000 ANGLe CH2E CH1E N 65.00 {sd= 3.867} 104.0000 ANGLe CH2E CH1E NH1 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH2 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH3 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH2E CH2E 45.00 {sd= 4.648} 110.0000 ANGLe CH2E CH2E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH2E CH2E N 65.00 {sd= 3.867} 105.0000 ANGLe CH2E CH2E NH1 65.00 {sd= 3.867} 111.0000 ANGLe CH2E CH2E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH2E CH2E NH3 65.00 {sd= 3.867} 110.5000 ANGLe CH2E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH2E N CH3E 60.00 {sd= 4.025} 109.5000 ANGLe CH2E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH2E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH2E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E S CH3E 50.00 {sd= 4.409} 99.5000 ANGLe CH2E S S 50.00 {sd= 4.409} 104.2000 ANGLe CH3E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH3E CH1E CH3E 50.00 {sd= 4.409} 111.0000 ANGLe CH3E CH1E NH1 65.00 {sd= 3.867} 108.5000 ANGLe CH3E CH1E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E NH3 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E OH1 60.00 {sd= 4.025} 110.5000 ANGLe CH3E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH3E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E C CR1E 65.00 {sd= 3.867} 120.5000 ANGLe CR1E C NH1 65.00 {sd= 3.867} 110.5000 ANGLe CR1E C NP 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C NR 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C OH1 65.00 {sd= 3.867} 119.0000 ANGLe CR1E CR1E CR1E 90.00 {sd= 3.286} 120.5000 ANGLe CR1E NH1 CR1E 65.00 {sd= 3.867} 110.0000 ANGLe CR1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E NR CR1E 65.00 {sd= 3.867} 110.0000 ANGLe H NH2 H 40.00 {sd= 4.930} 125.0000 ANGLe HC NC2 HC 40.00 {sd= 4.930} 120.0000 ANGLe HC NH3 HC 40.00 {sd= 4.930} 109.5000 ANGLe N C O 85.00 {sd= 3.382} 121.0000 ANGLe NC2 C NC2 70.00 {sd= 3.726} 120.0000 ANGLe NC2 C NH1 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C NR 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C O 65.00 {sd= 3.867} 121.0000 ANGLe NH1 CR1E NH1 70.00 {sd= 3.726} 109.0000 ANGLe NH1 CR1E NR 70.00 {sd= 3.726} 109.0000 ANGLe NH2 C O 65.00 {sd= 3.867} 121.0000 ANGLe O C OH1 85.00 {sd= 3.382} 120.0000 ANGLe OC C OC 85.00 {sd= 3.382} 122.5000 ANGLe OC S OC 85.00 {sd= 3.382} 109.5000 DIHEdral C C C CR1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral CH1E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CH2E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CR1E C C CR1E 5.00 {sd= 13.943} 2 180.0000 DIHEdral CR1E C C NH1 2.50 {sd= 19.718} 2 180.0000 DIHEdral CR1E C C NH1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral X C CH1E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CH2E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CR1E X 10.00 {sd= 9.859} 2 180.0000 DIHEdral X C N X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NC2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH1 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C OH1 X 1.80 {sd= 23.238} 2 180.0000 DIHEdral X CH1E CH1E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH2 X 1.80 {sd= 23.238} 3 0.0000 DIHEdral X CH1E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH1E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH2E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH2 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E S X 1.20 {sd= 28.461} 2 0.0000 DIHEdral X S S X 4.00 {sd= 15.589} 2 0.0000 IMPRoper C C CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CH2E CH1E N 45.00 {sd= 4.648} 0 0.0000 IMPRoper C CR1E C CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper C CR1E NH1 CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C H H NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper C NH1 CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C OC OC CH1E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C OC OC CH2E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X C 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CH3E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X H 75.00 {sd= 3.600} 0 0.0000 IMPRoper C X X NH1 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X O 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OC 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper CH1E X X CH1E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH2E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH3E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X N 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH3E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CR1E X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper H X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X O 45.00 {sd= 4.648} 0 0.0000 IMPRoper HC X X NC2 45.00 {sd= 4.648} 0 0.0000 IMPRoper NH1 X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper NH1 X X NR 25.00 {sd= 6.235} 0 0.0000 ! eps sigma eps(1:4) sigma(1:4) NONBonded C 0.1200 3.7418 0.1000 3.3854 NONBonded CH1E 0.0486 4.2140 0.1000 3.3854 NONBonded CH2E 0.1142 3.9823 0.1000 3.3854 NONBonded CH3E 0.1811 3.8576 0.1000 3.3854 NONBonded CR1E 0.1200 3.7418 0.1000 3.3854 NONBonded H 0.0498 1.4254 0.0498 1.4254 NONBonded HC 0.0498 1.4254 0.0498 1.4254 NONBonded N 0.2384 2.8509 0.2384 2.8509 NONBonded NC2 0.2384 2.8509 0.2384 2.8509 NONBonded NH1 0.2384 2.8509 0.2384 2.8509 NONBonded NH2 0.2384 2.8509 0.2384 2.8509 NONBonded NH3 0.2384 2.8509 0.2384 2.8509 NONBonded NP 0.2384 2.8509 0.2384 2.8509 NONBonded NR 0.2384 2.8509 0.2384 2.8509 NONBonded O 0.1591 2.8509 0.1591 2.8509 NONBonded OC 0.6469 2.8509 0.6469 2.8509 NONBonded OH1 0.1591 2.8509 0.1591 2.8509 NONBonded S 0.0430 3.3676 0.0430 3.3676 NONBonded SH1E 0.0430 3.3676 0.0430 3.3676 NBFIx H NP 0.050 0.100 0.050 0.100 NBFIx H NR 0.050 0.100 0.050 0.100 NBFIx H O 0.050 0.100 0.050 0.100 NBFIx H OC 0.050 0.100 0.050 0.100 NBFIx H OH1 0.050 0.100 0.050 0.100 NBFIx HC NP 0.050 0.100 0.050 0.100 NBFIx HC NR 0.050 0.100 0.050 0.100 NBFIx HC O 0.050 0.100 0.050 0.100 NBFIx HC OC 0.050 0.100 0.050 0.100 NBFIx HC OH1 0.050 0.100 0.050 0.100 ! hbond Emin Rmin HBONd N* N* -3.0000 3.0000 HBONd N* O* -3.5000 2.9000 HBONd O* N* -4.0000 2.8500 HBONd O* O* -4.2500 2.7500 Listing of all atom-based (F) and type-based (T) parameters. BOND (ATOM 1 1 N ) (ATOM 1 1 CA ) 422.000T 1.450T BOND (ATOM 1 1 CA ) (ATOM 1 1 C ) 405.000T 1.520T BOND (ATOM 1 1 CA ) (ATOM 1 1 CB ) 225.000T 1.520T BOND (ATOM 1 1 CB ) (ATOM 1 1 CG ) 405.000T 1.520T BOND (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) 450.000T 1.380T BOND (ATOM 1 1 CG ) (ATOM 1 1 CD2 ) 450.000T 1.380T BOND (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) 450.000T 1.305T BOND (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) 450.000T 1.380T BOND (ATOM 1 1 NE1 ) (ATOM 1 1 HE1 ) 405.000T 0.980T BOND (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) 471.000T 1.330T BOND (ATOM 1 1 CD2 ) (ATOM 1 1 CE3 ) 450.000T 1.380T BOND (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) 450.000T 1.380T BOND (ATOM 1 1 CE3 ) (ATOM 1 1 CZ3 ) 450.000T 1.380T BOND (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) 450.000T 1.380T BOND (ATOM 1 1 CZ3 ) (ATOM 1 1 CH2 ) 450.000T 1.380T BOND (ATOM 1 1 HT1 ) (ATOM 1 1 N ) 405.000T 1.040T BOND (ATOM 1 1 HT2 ) (ATOM 1 1 N ) 405.000T 1.040T BOND (ATOM 1 1 HT3 ) (ATOM 1 1 N ) 405.000T 1.040T BOND (ATOM 1 1 C ) (ATOM 1 1 OT1 ) 580.000T 1.230T BOND (ATOM 1 1 C ) (ATOM 1 1 OT2 ) 580.000T 1.230T BOND (ATOM 2 1 N ) (ATOM 2 1 CA ) 422.000T 1.450T BOND (ATOM 2 1 CA ) (ATOM 2 1 C ) 405.000T 1.520T BOND (ATOM 2 1 CA ) (ATOM 2 1 CB ) 225.000T 1.520T BOND (ATOM 2 1 CB ) (ATOM 2 1 CG ) 405.000T 1.520T BOND (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) 450.000T 1.380T BOND (ATOM 2 1 CG ) (ATOM 2 1 CD2 ) 450.000T 1.380T BOND (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) 450.000T 1.305T BOND (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) 450.000T 1.380T BOND (ATOM 2 1 NE1 ) (ATOM 2 1 HE1 ) 405.000T 0.980T BOND (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) 471.000T 1.330T BOND (ATOM 2 1 CD2 ) (ATOM 2 1 CE3 ) 450.000T 1.380T BOND (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) 450.000T 1.380T BOND (ATOM 2 1 CE3 ) (ATOM 2 1 CZ3 ) 450.000T 1.380T BOND (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) 450.000T 1.380T BOND (ATOM 2 1 CZ3 ) (ATOM 2 1 CH2 ) 450.000T 1.380T BOND (ATOM 2 1 HT1 ) (ATOM 2 1 N ) 405.000T 1.040T BOND (ATOM 2 1 HT2 ) (ATOM 2 1 N ) 405.000T 1.040T BOND (ATOM 2 1 HT3 ) (ATOM 2 1 N ) 405.000T 1.040T BOND (ATOM 2 1 C ) (ATOM 2 1 OT1 ) 580.000T 1.230T BOND (ATOM 2 1 C ) (ATOM 2 1 OT2 ) 580.000T 1.230T ANGL (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 C ) 45.000T 111.600T UB 0.000T 0.000T ANGL (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 CB ) 65.000T 110.000T UB 0.000T 0.000T ANGL (ATOM 1 1 C ) (ATOM 1 1 CA ) (ATOM 1 1 CB ) 70.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CA ) (ATOM 1 1 CB ) (ATOM 1 1 CG ) 70.000T 112.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CB ) (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) 70.000T 121.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CB ) (ATOM 1 1 CG ) (ATOM 1 1 CD2 ) 65.000T 126.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CD1 ) (ATOM 1 1 CG ) (ATOM 1 1 CD2 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) 90.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CG ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) 70.000T 106.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 HE1 ) 35.000T 120.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) 60.000T 108.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 NE1 ) 65.000T 109.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE3 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HE1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) 30.000T 120.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CD2 ) (ATOM 1 1 CE3 ) (ATOM 1 1 CZ3 ) 90.000T 119.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) 90.000T 119.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CE3 ) (ATOM 1 1 CZ3 ) (ATOM 1 1 CH2 ) 90.000T 120.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) (ATOM 1 1 CZ3 ) 90.000T 120.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT1 ) (ATOM 1 1 N ) (ATOM 1 1 HT2 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT2 ) (ATOM 1 1 N ) (ATOM 1 1 HT3 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT2 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT1 ) (ATOM 1 1 N ) (ATOM 1 1 HT3 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT1 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT3 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CA ) (ATOM 1 1 C ) (ATOM 1 1 OT1 ) 85.000T 117.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CA ) (ATOM 1 1 C ) (ATOM 1 1 OT2 ) 85.000T 117.500T UB 0.000T 0.000T ANGL (ATOM 1 1 OT1 ) (ATOM 1 1 C ) (ATOM 1 1 OT2 ) 85.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 C ) 45.000T 111.600T UB 0.000T 0.000T ANGL (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 CB ) 65.000T 110.000T UB 0.000T 0.000T ANGL (ATOM 2 1 C ) (ATOM 2 1 CA ) (ATOM 2 1 CB ) 70.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CA ) (ATOM 2 1 CB ) (ATOM 2 1 CG ) 70.000T 112.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CB ) (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) 70.000T 121.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CB ) (ATOM 2 1 CG ) (ATOM 2 1 CD2 ) 65.000T 126.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CD1 ) (ATOM 2 1 CG ) (ATOM 2 1 CD2 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) 90.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CG ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) 70.000T 106.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 HE1 ) 35.000T 120.000T UB 0.000T 0.000T ANGL (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) 60.000T 108.000T UB 0.000T 0.000T ANGL (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 NE1 ) 65.000T 109.000T UB 0.000T 0.000T ANGL (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE3 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 2 1 HE1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) 30.000T 120.000T UB 0.000T 0.000T ANGL (ATOM 2 1 CD2 ) (ATOM 2 1 CE3 ) (ATOM 2 1 CZ3 ) 90.000T 119.000T UB 0.000T 0.000T ANGL (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) 90.000T 119.000T UB 0.000T 0.000T ANGL (ATOM 2 1 CE3 ) (ATOM 2 1 CZ3 ) (ATOM 2 1 CH2 ) 90.000T 120.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) (ATOM 2 1 CZ3 ) 90.000T 120.500T UB 0.000T 0.000T ANGL (ATOM 2 1 HT1 ) (ATOM 2 1 N ) (ATOM 2 1 HT2 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 2 1 HT2 ) (ATOM 2 1 N ) (ATOM 2 1 HT3 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 2 1 HT2 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 2 1 HT1 ) (ATOM 2 1 N ) (ATOM 2 1 HT3 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 2 1 HT1 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 2 1 HT3 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CA ) (ATOM 2 1 C ) (ATOM 2 1 OT1 ) 85.000T 117.500T UB 0.000T 0.000T ANGL (ATOM 2 1 CA ) (ATOM 2 1 C ) (ATOM 2 1 OT2 ) 85.000T 117.500T UB 0.000T 0.000T ANGL (ATOM 2 1 OT1 ) (ATOM 2 1 C ) (ATOM 2 1 OT2 ) 85.000T 122.500T UB 0.000T 0.000T DIHE (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 CB ) (ATOM 1 1 CG ) MULT 1 1.60T 3T 0.00T DIHE (ATOM 1 1 CA ) (ATOM 1 1 CB ) (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) MULT 1 0.00T 3T 0.00T DIHE (ATOM 1 1 CD1 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CZ3 ) MULT 1 5.00T 2T 180.00T DIHE (ATOM 1 1 CD1 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CH2 ) MULT 1 5.00T 2T 180.00T DIHE (ATOM 1 1 CZ2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CG ) MULT 1 2.50T 2T 180.00T DIHE (ATOM 1 1 CE3 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 NE1 ) MULT 1 2.50T 2T 180.00T DIHE (ATOM 1 1 HT2 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM 1 1 HT1 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM 1 1 HT3 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 C ) (ATOM 1 1 OT2 ) MULT 1 0.00T 3T 0.00T DIHE (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 CB ) (ATOM 2 1 CG ) MULT 1 1.60T 3T 0.00T DIHE (ATOM 2 1 CA ) (ATOM 2 1 CB ) (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) MULT 1 0.00T 3T 0.00T DIHE (ATOM 2 1 CD1 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CZ3 ) MULT 1 5.00T 2T 180.00T DIHE (ATOM 2 1 CD1 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CH2 ) MULT 1 5.00T 2T 180.00T DIHE (ATOM 2 1 CZ2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CG ) MULT 1 2.50T 2T 180.00T DIHE (ATOM 2 1 CE3 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 NE1 ) MULT 1 2.50T 2T 180.00T DIHE (ATOM 2 1 HT2 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM 2 1 HT1 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM 2 1 HT3 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 C ) MULT 1 0.60T 3T 0.00T DIHE (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 C ) (ATOM 2 1 OT2 ) MULT 1 0.00T 3T 0.00T IMPR (ATOM 1 1 CA ) (ATOM 1 1 N ) (ATOM 1 1 C ) (ATOM 1 1 CB ) MULT 1 55.00T 0T 35.26T IMPR (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CB ) MULT 1 90.00T 0T 0.00T IMPR (ATOM 1 1 NE1 ) (ATOM 1 1 CD1 ) (ATOM 1 1 CE2 ) (ATOM 1 1 HE1 ) MULT 1 45.00T 0T 0.00T IMPR (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) (ATOM 1 1 CZ3 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) (ATOM 1 1 CZ3 ) (ATOM 1 1 CE3 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CH2 ) (ATOM 1 1 CZ3 ) (ATOM 1 1 CE3 ) (ATOM 1 1 CD2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CZ3 ) (ATOM 1 1 CE3 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CE3 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CG ) MULT 1 100.00T 0T 0.00T IMPR (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CD2 ) (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) MULT 1 100.00T 0T 0.00T IMPR (ATOM 1 1 C ) (ATOM 1 1 CA ) (ATOM 1 1 OT2 ) (ATOM 1 1 OT1 ) MULT 1 100.00T 0T 0.00T IMPR (ATOM 2 1 CA ) (ATOM 2 1 N ) (ATOM 2 1 C ) (ATOM 2 1 CB ) MULT 1 55.00T 0T 35.26T IMPR (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CB ) MULT 1 90.00T 0T 0.00T IMPR (ATOM 2 1 NE1 ) (ATOM 2 1 CD1 ) (ATOM 2 1 CE2 ) (ATOM 2 1 HE1 ) MULT 1 45.00T 0T 0.00T IMPR (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) (ATOM 2 1 CZ3 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) (ATOM 2 1 CZ3 ) (ATOM 2 1 CE3 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 CH2 ) (ATOM 2 1 CZ3 ) (ATOM 2 1 CE3 ) (ATOM 2 1 CD2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 CZ3 ) (ATOM 2 1 CE3 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 CE3 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CG ) MULT 1 100.00T 0T 0.00T IMPR (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 2 1 CD2 ) (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) MULT 1 100.00T 0T 0.00T IMPR (ATOM 2 1 C ) (ATOM 2 1 CA ) (ATOM 2 1 OT2 ) (ATOM 2 1 OT1 ) MULT 1 100.00T 0T 0.00T ! slot eps sigma eps(1:4) sigma(1:4) TYPE-based parameters NONBonded 1 0.1200 3.7418 0.1000 3.3854 NONBonded 2 0.0486 4.2140 0.1000 3.3854 NONBonded 3 0.1142 3.9823 0.1000 3.3854 NONBonded 4 0.1811 3.8576 0.1000 3.3854 NONBonded 5 0.1200 3.7418 0.1000 3.3854 NONBonded 6 0.0498 1.4254 0.0498 1.4254 NONBonded 7 0.0498 1.4254 0.0498 1.4254 NONBonded 8 0.2384 2.8509 0.2384 2.8509 NONBonded 9 0.2384 2.8509 0.2384 2.8509 NONBonded 10 0.2384 2.8509 0.2384 2.8509 NONBonded 11 0.2384 2.8509 0.2384 2.8509 NONBonded 12 0.2384 2.8509 0.2384 2.8509 NONBonded 13 0.2384 2.8509 0.2384 2.8509 NONBonded 14 0.2384 2.8509 0.2384 2.8509 NONBonded 15 0.1591 2.8509 0.1591 2.8509 NONBonded 16 0.6469 2.8509 0.6469 2.8509 NONBonded 17 0.1591 2.8509 0.1591 2.8509 NONBonded 18 0.0430 3.3676 0.0430 3.3676 NONBonded 19 0.0430 3.3676 0.0430 3.3676 NBFIx 6 13 0.050 0.100 0.050 0.100 NBFIx 6 14 0.050 0.100 0.050 0.100 NBFIx 6 15 0.050 0.100 0.050 0.100 NBFIx 6 16 0.050 0.100 0.050 0.100 NBFIx 6 17 0.050 0.100 0.050 0.100 NBFIx 7 13 0.050 0.100 0.050 0.100 NBFIx 7 14 0.050 0.100 0.050 0.100 NBFIx 7 15 0.050 0.100 0.050 0.100 NBFIx 7 16 0.050 0.100 0.050 0.100 NBFIx 7 17 0.050 0.100 0.050 0.100 ATOM-based parameters Atom-selections 1 1 CG slot= 1 1 1 CD2 slot= 1 1 1 CE2 slot= 1 1 1 C slot= 1 2 1 CG slot= 1 2 1 CD2 slot= 1 2 1 CE2 slot= 1 2 1 C slot= 1 1 1 CA slot= 2 2 1 CA slot= 2 1 1 CB slot= 3 2 1 CB slot= 3 1 1 CE3 slot= 5 1 1 CD1 slot= 5 1 1 CZ2 slot= 5 1 1 CZ3 slot= 5 1 1 CH2 slot= 5 2 1 CE3 slot= 5 2 1 CD1 slot= 5 2 1 CZ2 slot= 5 2 1 CZ3 slot= 5 2 1 CH2 slot= 5 1 1 HE1 slot= 6 2 1 HE1 slot= 6 1 1 HT1 slot= 7 1 1 HT2 slot= 7 1 1 HT3 slot= 7 2 1 HT1 slot= 7 2 1 HT2 slot= 7 2 1 HT3 slot= 7 1 1 NE1 slot= 10 2 1 NE1 slot= 10 1 1 N slot= 12 2 1 N slot= 12 1 1 OT1 slot= 16 1 1 OT2 slot= 16 2 1 OT1 slot= 16 2 1 OT2 slot= 16 X-PLOR> X-PLOR>energy end MAKINB: mode 5 found 166 exclusions, 40 interactions(1-4) and 126 GB exclusions --------------- cycle= 1 -------------------------------------------------- | Etotal =-69.258 grad(E)=13.467 E(BOND)=4.004 E(ANGL)=10.007 | | E(DIHE)=7.198 E(IMPR)=13.836 E(VDW )=-4.249 E(ELEC)=-100.054 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>!------------------------------------------------------------------ X-PLOR>! learn geometrical parameters for bonds and angles of molecule 2 X-PLOR>!------------------------------------------------------------------ X-PLOR> X-PLOR>flags exclude * include bonds angles impropers end X-PLOR> X-PLOR>parameters PARRDR> learn init sele=(segid 2) mode=nostatistics end SELRPN: 19 atoms have been selected out of 38 PARRDR>end X-PLOR>parameters PARRDR> learn accum end PARRDR>end X-PLOR>parameters PARRDR> learn terminate end PARRDR>end X-PLOR> X-PLOR>!------------------------------------- X-PLOR>! set force constants for molecule 2 X-PLOR>!------------------------------------- X-PLOR> X-PLOR>parameters PARRDR> BOND (segid 2) (segid 2) 400. TOKEN SELRPN: 19 atoms have been selected out of 38 SELRPN: 19 atoms have been selected out of 38 PARRDR> ANGLE (segid 2) (segid 2) (segid 2) 60. TOKEN SELRPN: 19 atoms have been selected out of 38 SELRPN: 19 atoms have been selected out of 38 SELRPN: 19 atoms have been selected out of 38 PARRDR> IMPROPER (segid 2) (segid 2) (segid 2) (segid 2) 500. TOKEN TOKEN SELRPN: 19 atoms have been selected out of 38 SELRPN: 19 atoms have been selected out of 38 SELRPN: 19 atoms have been selected out of 38 SELRPN: 19 atoms have been selected out of 38 PARRDR>end X-PLOR> X-PLOR>!----------------------------------------- X-PLOR>! atomic parameters after learn procedure X-PLOR>!----------------------------------------- X-PLOR> X-PLOR>parameters ? verbose end BOND C C 450.000 {sd= 0.026} 1.380 BOND C CH1E 405.000 {sd= 0.027} 1.520 BOND C CH2E 405.000 {sd= 0.027} 1.520 BOND C CH3E 405.000 {sd= 0.027} 1.520 BOND C CR1E 450.000 {sd= 0.026} 1.380 BOND C N 471.000 {sd= 0.025} 1.330 BOND C NC2 400.000 {sd= 0.027} 1.330 BOND C NH1 471.000 {sd= 0.025} 1.330 BOND C NH2 471.000 {sd= 0.025} 1.330 BOND C NP 471.000 {sd= 0.025} 1.330 BOND C NR 471.000 {sd= 0.025} 1.330 BOND C O 580.000 {sd= 0.023} 1.230 BOND C OC 580.000 {sd= 0.023} 1.230 BOND C OH1 450.000 {sd= 0.026} 1.380 BOND CH1E CH1E 225.000 {sd= 0.036} 1.530 BOND CH1E CH2E 225.000 {sd= 0.036} 1.520 BOND CH1E CH3E 225.000 {sd= 0.036} 1.520 BOND CH1E N 422.000 {sd= 0.026} 1.450 BOND CH1E NH1 422.000 {sd= 0.026} 1.450 BOND CH1E NH2 422.000 {sd= 0.026} 1.450 BOND CH1E NH3 422.000 {sd= 0.026} 1.450 BOND CH1E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E CH2E 225.000 {sd= 0.036} 1.520 BOND CH2E CH3E 225.000 {sd= 0.036} 1.540 BOND CH2E CR1E 250.000 {sd= 0.034} 1.450 BOND CH2E N 422.000 {sd= 0.026} 1.450 BOND CH2E NH1 422.000 {sd= 0.026} 1.450 BOND CH2E NH2 422.000 {sd= 0.026} 1.450 BOND CH2E NH3 422.000 {sd= 0.026} 1.450 BOND CH2E OH1 400.000 {sd= 0.027} 1.420 BOND CH2E S 450.000 {sd= 0.026} 1.810 BOND CH2E SH1E 450.000 {sd= 0.026} 1.810 BOND CH3E NH1 422.000 {sd= 0.026} 1.490 BOND CH3E S 450.000 {sd= 0.026} 1.770 BOND CR1E CR1E 450.000 {sd= 0.026} 1.380 BOND CR1E NH1 450.000 {sd= 0.026} 1.305 BOND CR1E NR 450.000 {sd= 0.026} 1.305 BOND H NH1 405.000 {sd= 0.027} 0.980 BOND H NH2 405.000 {sd= 0.027} 0.980 BOND H OH1 450.000 {sd= 0.026} 0.960 BOND HC NC2 405.000 {sd= 0.027} 1.000 BOND HC NH1 405.000 {sd= 0.027} 0.980 BOND HC NH3 405.000 {sd= 0.027} 1.040 BOND OC S 400.000 {sd= 0.027} 1.430 BOND S S 500.000 {sd= 0.024} 2.020 ANGLe C C C 70.00 {sd= 3.726} 106.5000 ANGLe C C CH2E 65.00 {sd= 3.867} 126.5000 ANGLe C C CH3E 65.00 {sd= 3.867} 126.5000 ANGLe C C CR1E 70.00 {sd= 3.726} 122.5000 ANGLe C C NH1 65.00 {sd= 3.867} 109.0000 ANGLe C C NP 65.00 {sd= 3.867} 112.5000 ANGLe C C NR 65.00 {sd= 3.867} 112.5000 ANGLe C C OH1 65.00 {sd= 3.867} 119.0000 ANGLe C CH1E CH1E 70.00 {sd= 3.726} 110.0000 ANGLe C CH1E CH2E 70.00 {sd= 3.726} 109.5000 ANGLe C CH1E CH3E 70.00 {sd= 3.726} 106.5000 ANGLe C CH1E N 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH1 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH2 45.00 {sd= 4.648} 111.6000 ANGLe C CH1E NH3 45.00 {sd= 4.648} 111.6000 ANGLe C CH2E CH1E 70.00 {sd= 3.726} 112.5000 ANGLe C CH2E CH2E 70.00 {sd= 3.726} 113.0000 ANGLe C CH2E NH1 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH2 70.00 {sd= 3.726} 111.6000 ANGLe C CH2E NH3 70.00 {sd= 3.726} 111.6000 ANGLe C CR1E C 90.00 {sd= 3.286} 126.5000 ANGLe C CR1E CH2E 90.00 {sd= 3.286} 122.0000 ANGLe C CR1E CR1E 90.00 {sd= 3.286} 119.0000 ANGLe C CR1E NH1 90.00 {sd= 3.286} 109.5000 ANGLe C CR1E NR 90.00 {sd= 3.286} 106.5000 ANGLe C N CH1E 80.00 {sd= 3.486} 120.0000 ANGLe C N CH2E 80.00 {sd= 3.486} 120.0000 ANGLe C NC2 HC 35.00 {sd= 5.270} 120.0000 ANGLe C NH1 C 60.00 {sd= 4.025} 102.5000 ANGLe C NH1 CH1E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH2E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CH3E 77.50 {sd= 3.541} 120.0000 ANGLe C NH1 CR1E 60.00 {sd= 4.025} 108.0000 ANGLe C NH1 H 30.00 {sd= 5.692} 120.0000 ANGLe C NH2 H 30.00 {sd= 5.692} 120.0000 ANGLe C NP C 70.00 {sd= 3.726} 102.5000 ANGLe C NR C 70.00 {sd= 3.726} 102.5000 ANGLe C NR CR1E 70.00 {sd= 3.726} 109.5000 ANGLe C OH1 H 50.00 {sd= 4.409} 109.5000 ANGLe CH1E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH1E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH1E C OC 85.00 {sd= 3.382} 117.5000 ANGLe CH1E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH1E CH1E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH1E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH1E NH1 50.00 {sd= 4.409} 110.0000 ANGLe CH1E CH1E NH2 50.00 {sd= 4.409} 109.5000 ANGLe CH1E CH1E NH3 50.00 {sd= 4.409} 107.5000 ANGLe CH1E CH1E OH1 50.00 {sd= 4.409} 104.5000 ANGLe CH1E CH2E CH1E 45.00 {sd= 4.648} 117.0000 ANGLe CH1E CH2E CH2E 45.00 {sd= 4.648} 112.5000 ANGLe CH1E CH2E CH3E 45.00 {sd= 4.648} 113.0000 ANGLe CH1E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH1E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH1E CH2E SH1E 50.00 {sd= 4.409} 112.5000 ANGLe CH1E N CH2E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E N CH3E 60.00 {sd= 4.025} 110.0000 ANGLe CH1E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH2 CH2E 60.00 {sd= 4.025} 120.0000 ANGLe CH1E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH1E NH3 CH2E 35.00 {sd= 5.270} 109.5000 ANGLe CH1E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH1E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E C CR1E 70.00 {sd= 3.726} 121.5000 ANGLe CH2E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NH2 20.00 {sd= 6.971} 117.5000 ANGLe CH2E C NR 60.00 {sd= 4.025} 116.0000 ANGLe CH2E C O 85.00 {sd= 3.382} 121.6000 ANGLe CH2E C OC 85.00 {sd= 3.382} 118.5000 ANGLe CH2E C OH1 85.00 {sd= 3.382} 120.0000 ANGLe CH2E CH1E CH3E 50.00 {sd= 4.409} 111.5000 ANGLe CH2E CH1E N 65.00 {sd= 3.867} 104.0000 ANGLe CH2E CH1E NH1 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH2 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH1E NH3 65.00 {sd= 3.867} 110.0000 ANGLe CH2E CH2E CH2E 45.00 {sd= 4.648} 110.0000 ANGLe CH2E CH2E CH3E 45.00 {sd= 4.648} 111.0000 ANGLe CH2E CH2E N 65.00 {sd= 3.867} 105.0000 ANGLe CH2E CH2E NH1 65.00 {sd= 3.867} 111.0000 ANGLe CH2E CH2E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH2E CH2E NH3 65.00 {sd= 3.867} 110.5000 ANGLe CH2E CH2E S 50.00 {sd= 4.409} 112.5000 ANGLe CH2E N CH3E 60.00 {sd= 4.025} 109.5000 ANGLe CH2E NH1 CH3E 60.00 {sd= 4.025} 120.0000 ANGLe CH2E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH2 H 35.00 {sd= 5.270} 120.0000 ANGLe CH2E NH3 HC 35.00 {sd= 5.270} 109.5000 ANGLe CH2E OH1 H 35.00 {sd= 5.270} 109.5000 ANGLe CH2E S CH3E 50.00 {sd= 4.409} 99.5000 ANGLe CH2E S S 50.00 {sd= 4.409} 104.2000 ANGLe CH3E C N 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C NH1 20.00 {sd= 6.971} 117.5000 ANGLe CH3E C O 85.00 {sd= 3.382} 121.5000 ANGLe CH3E CH1E CH3E 50.00 {sd= 4.409} 111.0000 ANGLe CH3E CH1E NH1 65.00 {sd= 3.867} 108.5000 ANGLe CH3E CH1E NH2 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E NH3 65.00 {sd= 3.867} 109.5000 ANGLe CH3E CH1E OH1 60.00 {sd= 4.025} 110.5000 ANGLe CH3E CH2E OH1 45.00 {sd= 4.648} 111.0000 ANGLe CH3E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E C CR1E 65.00 {sd= 3.867} 120.5000 ANGLe CR1E C NH1 65.00 {sd= 3.867} 110.5000 ANGLe CR1E C NP 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C NR 65.00 {sd= 3.867} 122.5000 ANGLe CR1E C OH1 65.00 {sd= 3.867} 119.0000 ANGLe CR1E CR1E CR1E 90.00 {sd= 3.286} 120.5000 ANGLe CR1E NH1 CR1E 65.00 {sd= 3.867} 110.0000 ANGLe CR1E NH1 H 35.00 {sd= 5.270} 120.0000 ANGLe CR1E NR CR1E 65.00 {sd= 3.867} 110.0000 ANGLe H NH2 H 40.00 {sd= 4.930} 125.0000 ANGLe HC NC2 HC 40.00 {sd= 4.930} 120.0000 ANGLe HC NH3 HC 40.00 {sd= 4.930} 109.5000 ANGLe N C O 85.00 {sd= 3.382} 121.0000 ANGLe NC2 C NC2 70.00 {sd= 3.726} 120.0000 ANGLe NC2 C NH1 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C NR 70.00 {sd= 3.726} 120.0000 ANGLe NH1 C O 65.00 {sd= 3.867} 121.0000 ANGLe NH1 CR1E NH1 70.00 {sd= 3.726} 109.0000 ANGLe NH1 CR1E NR 70.00 {sd= 3.726} 109.0000 ANGLe NH2 C O 65.00 {sd= 3.867} 121.0000 ANGLe O C OH1 85.00 {sd= 3.382} 120.0000 ANGLe OC C OC 85.00 {sd= 3.382} 122.5000 ANGLe OC S OC 85.00 {sd= 3.382} 109.5000 DIHEdral C C C CR1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral CH1E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CH2E C N CH1E 10.00 {sd= 9.859} 2 180.0000 DIHEdral CR1E C C CR1E 5.00 {sd= 13.943} 2 180.0000 DIHEdral CR1E C C NH1 2.50 {sd= 19.718} 2 180.0000 DIHEdral CR1E C C NH1E 2.50 {sd= 19.718} 2 180.0000 DIHEdral X C CH1E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CH2E X 0.00 {sd=999999.000} 3 0.0000 DIHEdral X C CR1E X 10.00 {sd= 9.859} 2 180.0000 DIHEdral X C N X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NC2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH1 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C NH2 X 8.20 {sd= 10.888} 2 180.0000 DIHEdral X C OH1 X 1.80 {sd= 23.238} 2 180.0000 DIHEdral X CH1E CH1E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH1E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH1E NH2 X 1.80 {sd= 23.238} 3 0.0000 DIHEdral X CH1E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH1E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E CH2E X 1.60 {sd= 24.648} 3 0.0000 DIHEdral X CH2E N X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH1 X 0.30 {sd= 56.921} 3 0.0000 DIHEdral X CH2E NH2 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E NH3 X 0.60 {sd= 40.249} 3 0.0000 DIHEdral X CH2E OH1 X 0.50 {sd= 44.091} 3 0.0000 DIHEdral X CH2E S X 1.20 {sd= 28.461} 2 0.0000 DIHEdral X S S X 4.00 {sd= 15.589} 2 0.0000 IMPRoper C C CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CH2E CH1E N 45.00 {sd= 4.648} 0 0.0000 IMPRoper C CR1E C CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C CR1E CR1E OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper C CR1E NH1 CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C H H NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper C NH1 CR1E CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C OC OC CH1E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C OC OC CH2E 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X C 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X CH2E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CH3E 90.00 {sd= 3.286} 0 0.0000 IMPRoper C X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X H 75.00 {sd= 3.600} 0 0.0000 IMPRoper C X X NH1 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper C X X O 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OC 100.00 {sd= 3.118} 0 0.0000 IMPRoper C X X OH1 150.00 {sd= 2.546} 0 0.0000 IMPRoper CH1E X X CH1E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH2E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X CH3E 55.00 {sd= 4.204} 0 35.2644 IMPRoper CH1E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X N 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH2E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CH3E X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper CR1E X X CR1E 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper CR1E X X NR 25.00 {sd= 6.235} 0 0.0000 IMPRoper H X X NH1 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X NH2 45.00 {sd= 4.648} 0 0.0000 IMPRoper H X X O 45.00 {sd= 4.648} 0 0.0000 IMPRoper HC X X NC2 45.00 {sd= 4.648} 0 0.0000 IMPRoper NH1 X X NH1 25.00 {sd= 6.235} 0 0.0000 IMPRoper NH1 X X NR 25.00 {sd= 6.235} 0 0.0000 ! eps sigma eps(1:4) sigma(1:4) NONBonded C 0.1200 3.7418 0.1000 3.3854 NONBonded CH1E 0.0486 4.2140 0.1000 3.3854 NONBonded CH2E 0.1142 3.9823 0.1000 3.3854 NONBonded CH3E 0.1811 3.8576 0.1000 3.3854 NONBonded CR1E 0.1200 3.7418 0.1000 3.3854 NONBonded H 0.0498 1.4254 0.0498 1.4254 NONBonded HC 0.0498 1.4254 0.0498 1.4254 NONBonded N 0.2384 2.8509 0.2384 2.8509 NONBonded NC2 0.2384 2.8509 0.2384 2.8509 NONBonded NH1 0.2384 2.8509 0.2384 2.8509 NONBonded NH2 0.2384 2.8509 0.2384 2.8509 NONBonded NH3 0.2384 2.8509 0.2384 2.8509 NONBonded NP 0.2384 2.8509 0.2384 2.8509 NONBonded NR 0.2384 2.8509 0.2384 2.8509 NONBonded O 0.1591 2.8509 0.1591 2.8509 NONBonded OC 0.6469 2.8509 0.6469 2.8509 NONBonded OH1 0.1591 2.8509 0.1591 2.8509 NONBonded S 0.0430 3.3676 0.0430 3.3676 NONBonded SH1E 0.0430 3.3676 0.0430 3.3676 NBFIx H NP 0.050 0.100 0.050 0.100 NBFIx H NR 0.050 0.100 0.050 0.100 NBFIx H O 0.050 0.100 0.050 0.100 NBFIx H OC 0.050 0.100 0.050 0.100 NBFIx H OH1 0.050 0.100 0.050 0.100 NBFIx HC NP 0.050 0.100 0.050 0.100 NBFIx HC NR 0.050 0.100 0.050 0.100 NBFIx HC O 0.050 0.100 0.050 0.100 NBFIx HC OC 0.050 0.100 0.050 0.100 NBFIx HC OH1 0.050 0.100 0.050 0.100 ! hbond Emin Rmin HBONd N* N* -3.0000 3.0000 HBONd N* O* -3.5000 2.9000 HBONd O* N* -4.0000 2.8500 HBONd O* O* -4.2500 2.7500 Listing of all atom-based (F) and type-based (T) parameters. BOND (ATOM 1 1 N ) (ATOM 1 1 CA ) 422.000T 1.450T BOND (ATOM 1 1 CA ) (ATOM 1 1 C ) 405.000T 1.520T BOND (ATOM 1 1 CA ) (ATOM 1 1 CB ) 225.000T 1.520T BOND (ATOM 1 1 CB ) (ATOM 1 1 CG ) 405.000T 1.520T BOND (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) 450.000T 1.380T BOND (ATOM 1 1 CG ) (ATOM 1 1 CD2 ) 450.000T 1.380T BOND (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) 450.000T 1.305T BOND (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) 450.000T 1.380T BOND (ATOM 1 1 NE1 ) (ATOM 1 1 HE1 ) 405.000T 0.980T BOND (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) 471.000T 1.330T BOND (ATOM 1 1 CD2 ) (ATOM 1 1 CE3 ) 450.000T 1.380T BOND (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) 450.000T 1.380T BOND (ATOM 1 1 CE3 ) (ATOM 1 1 CZ3 ) 450.000T 1.380T BOND (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) 450.000T 1.380T BOND (ATOM 1 1 CZ3 ) (ATOM 1 1 CH2 ) 450.000T 1.380T BOND (ATOM 1 1 HT1 ) (ATOM 1 1 N ) 405.000T 1.040T BOND (ATOM 1 1 HT2 ) (ATOM 1 1 N ) 405.000T 1.040T BOND (ATOM 1 1 HT3 ) (ATOM 1 1 N ) 405.000T 1.040T BOND (ATOM 1 1 C ) (ATOM 1 1 OT1 ) 580.000T 1.230T BOND (ATOM 1 1 C ) (ATOM 1 1 OT2 ) 580.000T 1.230T BOND (ATOM 2 1 N ) (ATOM 2 1 CA ) 400.000F 1.493F BOND (ATOM 2 1 CA ) (ATOM 2 1 C ) 400.000F 1.533F BOND (ATOM 2 1 CA ) (ATOM 2 1 CB ) 400.000F 1.528F BOND (ATOM 2 1 CB ) (ATOM 2 1 CG ) 400.000F 1.532F BOND (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) 400.000F 1.374F BOND (ATOM 2 1 CG ) (ATOM 2 1 CD2 ) 400.000F 1.359F BOND (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) 400.000F 1.319F BOND (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) 400.000F 1.354F BOND (ATOM 2 1 NE1 ) (ATOM 2 1 HE1 ) 400.000F 0.979F BOND (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) 400.000F 1.317F BOND (ATOM 2 1 CD2 ) (ATOM 2 1 CE3 ) 400.000F 1.373F BOND (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) 400.000F 1.371F BOND (ATOM 2 1 CE3 ) (ATOM 2 1 CZ3 ) 400.000F 1.387F BOND (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) 400.000F 1.389F BOND (ATOM 2 1 CZ3 ) (ATOM 2 1 CH2 ) 400.000F 1.396F BOND (ATOM 2 1 HT1 ) (ATOM 2 1 N ) 400.000F 1.043F BOND (ATOM 2 1 HT2 ) (ATOM 2 1 N ) 400.000F 1.039F BOND (ATOM 2 1 HT3 ) (ATOM 2 1 N ) 400.000F 1.039F BOND (ATOM 2 1 C ) (ATOM 2 1 OT1 ) 400.000F 1.222F BOND (ATOM 2 1 C ) (ATOM 2 1 OT2 ) 400.000F 1.215F ANGL (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 C ) 45.000T 111.600T UB 0.000T 0.000T ANGL (ATOM 1 1 N ) (ATOM 1 1 CA ) (ATOM 1 1 CB ) 65.000T 110.000T UB 0.000T 0.000T ANGL (ATOM 1 1 C ) (ATOM 1 1 CA ) (ATOM 1 1 CB ) 70.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CA ) (ATOM 1 1 CB ) (ATOM 1 1 CG ) 70.000T 112.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CB ) (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) 70.000T 121.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CB ) (ATOM 1 1 CG ) (ATOM 1 1 CD2 ) 65.000T 126.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CD1 ) (ATOM 1 1 CG ) (ATOM 1 1 CD2 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) 90.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CG ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) 70.000T 106.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 HE1 ) 35.000T 120.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) 60.000T 108.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 NE1 ) 65.000T 109.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE3 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) 70.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HE1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) 30.000T 120.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CD2 ) (ATOM 1 1 CE3 ) (ATOM 1 1 CZ3 ) 90.000T 119.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) 90.000T 119.000T UB 0.000T 0.000T ANGL (ATOM 1 1 CE3 ) (ATOM 1 1 CZ3 ) (ATOM 1 1 CH2 ) 90.000T 120.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) (ATOM 1 1 CZ3 ) 90.000T 120.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT1 ) (ATOM 1 1 N ) (ATOM 1 1 HT2 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT2 ) (ATOM 1 1 N ) (ATOM 1 1 HT3 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT2 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT1 ) (ATOM 1 1 N ) (ATOM 1 1 HT3 ) 40.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT1 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 HT3 ) (ATOM 1 1 N ) (ATOM 1 1 CA ) 35.000T 109.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CA ) (ATOM 1 1 C ) (ATOM 1 1 OT1 ) 85.000T 117.500T UB 0.000T 0.000T ANGL (ATOM 1 1 CA ) (ATOM 1 1 C ) (ATOM 1 1 OT2 ) 85.000T 117.500T UB 0.000T 0.000T ANGL (ATOM 1 1 OT1 ) (ATOM 1 1 C ) (ATOM 1 1 OT2 ) 85.000T 122.500T UB 0.000T 0.000T ANGL (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 C ) 60.000F 106.619F UB 0.000F 0.000F ANGL (ATOM 2 1 N ) (ATOM 2 1 CA ) (ATOM 2 1 CB ) 60.000F 110.940F UB 0.000F 0.000F ANGL (ATOM 2 1 C ) (ATOM 2 1 CA ) (ATOM 2 1 CB ) 60.000F 109.874F UB 0.000F 0.000F ANGL (ATOM 2 1 CA ) (ATOM 2 1 CB ) (ATOM 2 1 CG ) 60.000F 112.850F UB 0.000F 0.000F ANGL (ATOM 2 1 CB ) (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) 60.000F 121.772F UB 0.000F 0.000F ANGL (ATOM 2 1 CB ) (ATOM 2 1 CG ) (ATOM 2 1 CD2 ) 60.000F 127.897F UB 0.000F 0.000F ANGL (ATOM 2 1 CD1 ) (ATOM 2 1 CG ) (ATOM 2 1 CD2 ) 60.000F 110.327F UB 0.000F 0.000F ANGL (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) 60.000F 106.343F UB 0.000F 0.000F ANGL (ATOM 2 1 CG ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) 60.000F 102.821F UB 0.000F 0.000F ANGL (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 HE1 ) 60.000F 119.630F UB 0.000F 0.000F ANGL (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) 60.000F 108.303F UB 0.000F 0.000F ANGL (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 NE1 ) 60.000F 112.206F UB 0.000F 0.000F ANGL (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE3 ) 60.000F 123.482F UB 0.000F 0.000F ANGL (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) 60.000F 122.119F UB 0.000F 0.000F ANGL (ATOM 2 1 HE1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) 60.000F 119.718F UB 0.000F 0.000F ANGL (ATOM 2 1 CD2 ) (ATOM 2 1 CE3 ) (ATOM 2 1 CZ3 ) 60.000F 115.606F UB 0.000F 0.000F ANGL (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) 60.000F 116.131F UB 0.000F 0.000F ANGL (ATOM 2 1 CE3 ) (ATOM 2 1 CZ3 ) (ATOM 2 1 CH2 ) 60.000F 121.209F UB 0.000F 0.000F ANGL (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) (ATOM 2 1 CZ3 ) 60.000F 121.453F UB 0.000F 0.000F ANGL (ATOM 2 1 HT1 ) (ATOM 2 1 N ) (ATOM 2 1 HT2 ) 60.000F 109.238F UB 0.000F 0.000F ANGL (ATOM 2 1 HT2 ) (ATOM 2 1 N ) (ATOM 2 1 HT3 ) 60.000F 110.287F UB 0.000F 0.000F ANGL (ATOM 2 1 HT2 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) 60.000F 109.853F UB 0.000F 0.000F ANGL (ATOM 2 1 HT1 ) (ATOM 2 1 N ) (ATOM 2 1 HT3 ) 60.000F 109.976F UB 0.000F 0.000F ANGL (ATOM 2 1 HT1 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) 60.000F 107.582F UB 0.000F 0.000F ANGL (ATOM 2 1 HT3 ) (ATOM 2 1 N ) (ATOM 2 1 CA ) 60.000F 109.859F UB 0.000F 0.000F ANGL (ATOM 2 1 CA ) (ATOM 2 1 C ) (ATOM 2 1 OT1 ) 60.000F 118.215F UB 0.000F 0.000F ANGL (ATOM 2 1 CA ) (ATOM 2 1 C ) (ATOM 2 1 OT2 ) 60.000F 117.374F UB 0.000F 0.000F ANGL (ATOM 2 1 OT1 ) (ATOM 2 1 C ) (ATOM 2 1 OT2 ) 60.000F 122.346F UB 0.000F 0.000F IMPR (ATOM 1 1 CA ) (ATOM 1 1 N ) (ATOM 1 1 C ) (ATOM 1 1 CB ) MULT 1 55.00T 0T 35.26T IMPR (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CB ) MULT 1 90.00T 0T 0.00T IMPR (ATOM 1 1 NE1 ) (ATOM 1 1 CD1 ) (ATOM 1 1 CE2 ) (ATOM 1 1 HE1 ) MULT 1 45.00T 0T 0.00T IMPR (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) (ATOM 1 1 CZ3 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CZ2 ) (ATOM 1 1 CH2 ) (ATOM 1 1 CZ3 ) (ATOM 1 1 CE3 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CH2 ) (ATOM 1 1 CZ3 ) (ATOM 1 1 CE3 ) (ATOM 1 1 CD2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CZ3 ) (ATOM 1 1 CE3 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CE3 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CZ2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 NE1 ) (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CG ) MULT 1 100.00T 0T 0.00T IMPR (ATOM 1 1 CE2 ) (ATOM 1 1 CD2 ) (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) MULT 1 25.00T 0T 0.00T IMPR (ATOM 1 1 CD2 ) (ATOM 1 1 CG ) (ATOM 1 1 CD1 ) (ATOM 1 1 NE1 ) MULT 1 100.00T 0T 0.00T IMPR (ATOM 1 1 C ) (ATOM 1 1 CA ) (ATOM 1 1 OT2 ) (ATOM 1 1 OT1 ) MULT 1 100.00T 0T 0.00T IMPR (ATOM 2 1 CA ) (ATOM 2 1 N ) (ATOM 2 1 C ) (ATOM 2 1 CB ) MULT 1 500.00F 0F 34.64F IMPR (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CB ) MULT 1 500.00F 0F -0.38F IMPR (ATOM 2 1 NE1 ) (ATOM 2 1 CD1 ) (ATOM 2 1 CE2 ) (ATOM 2 1 HE1 ) MULT 1 500.00F 0F 18.10F IMPR (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) MULT 1 500.00F 0F 0.01F IMPR (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) (ATOM 2 1 CZ3 ) MULT 1 500.00F 0F 0.00F IMPR (ATOM 2 1 CZ2 ) (ATOM 2 1 CH2 ) (ATOM 2 1 CZ3 ) (ATOM 2 1 CE3 ) MULT 1 500.00F 0F 0.00F IMPR (ATOM 2 1 CH2 ) (ATOM 2 1 CZ3 ) (ATOM 2 1 CE3 ) (ATOM 2 1 CD2 ) MULT 1 500.00F 0F -0.01F IMPR (ATOM 2 1 CZ3 ) (ATOM 2 1 CE3 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) MULT 1 500.00F 0F 0.02F IMPR (ATOM 2 1 CE3 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CZ2 ) MULT 1 500.00F 0F -0.02F IMPR (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) MULT 1 500.00F 0F 0.08F IMPR (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) MULT 1 500.00F 0F -0.03F IMPR (ATOM 2 1 NE1 ) (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CG ) MULT 1 500.00F 0F -0.03F IMPR (ATOM 2 1 CE2 ) (ATOM 2 1 CD2 ) (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) MULT 1 500.00F 0F 0.08F IMPR (ATOM 2 1 CD2 ) (ATOM 2 1 CG ) (ATOM 2 1 CD1 ) (ATOM 2 1 NE1 ) MULT 1 500.00F 0F -0.11F IMPR (ATOM 2 1 C ) (ATOM 2 1 CA ) (ATOM 2 1 OT2 ) (ATOM 2 1 OT1 ) MULT 1 500.00F 0F 8.90F X-PLOR> X-PLOR>flags include dihe impr vdw elec end X-PLOR>energy end --------------- cycle= 2 -------------------------------------------------- | Etotal =-83.181 grad(E)=9.931 E(BOND)=2.002 E(ANGL)=5.003 | | E(DIHE)=7.198 E(IMPR)=6.918 E(VDW )=-4.249 E(ELEC)=-100.054 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 632466 current use= 605745 X-PLOR: total CPU time= 0.0500 s X-PLOR: entry time at 15:23:22 11-Jun-07 X-PLOR: exit time at 15:23:22 11-Jun-07