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 10:27:19 X-PLOR>remarks ++++++++++++++++DUPLICATE+++++++++++++++++++++++++++++ X-PLOR>remarks by Axel T. Brunger X-PLOR> X-PLOR>rtf @TOPPAR:toph19.pro end ASSFIL: file /home/schwitrs/xplor/toppar/toph19.pro opened. RTFRDR>REMARKS TOPH19.PRO ( protein topology ) 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 Default for HIStidines is the doubly protonated state RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @TOPPAR:param19.pro end ASSFIL: file /home/schwitrs/xplor/toppar/param19.pro opened. PARRDR>remark - parameter file PARAM19 - PARRDR>remark PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) PARRDR>remark TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) PARRDR>remark JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 PARRDR> PARRDR>set echo=false end PARRDR> end X-PLOR> X-PLOR>segment SEGMENT> name="MAIN" 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 ARG PRO ASP end MAPIC: Atom numbers being modified MAPIC: Atom numbers being modified CHAIN> end SEGMENT>end SEGMNT: 3 residues were inserted into segment "MAIN" XPLOR: current counts (number in parenthesis is maximum) NATOM= 36(MAXA= 200) NBOND= 36(MAXB= 100) NTHETA= 52(MAXT= 100) NGRP= 12(MAXGRP= 100) NPHI= 25(MAXP= 100) NIMPHI= 11(MAXIMP= 100) NDON= 9(MAXPAD= 100) NACC= 6(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR>coor COOR>ATOM 1 HT1 ARG 1 27.191 26.667 -2.955 1.00 0.00 MAIN COOR>ATOM 2 HT2 ARG 1 27.046 28.232 -2.309 1.00 0.00 MAIN X-PLOR> X-PLOR>vector do (b=10. ) ( resid 1 ) SELRPN: 19 atoms have been selected out of 36 X-PLOR>vector do (q=1. ) ( resid 2 ) SELRPN: 7 atoms have been selected out of 36 X-PLOR>vector do (q=0.5 ) ( resid 3 ) SELRPN: 10 atoms have been selected out of 36 X-PLOR> X-PLOR>write structure end PSF 3 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS TOPH11-MACRO for protein sequence REMARKS DATE:04-Jun-04 10:27:19 created by user: [unknown] 36 !NATOM 1 MAIN 1 ARG HT1 HC 0.350000 1.00800 0 2 MAIN 1 ARG HT2 HC 0.350000 1.00800 0 3 MAIN 1 ARG N NH3 -0.300000 14.0067 0 4 MAIN 1 ARG HT3 HC 0.350000 1.00800 0 5 MAIN 1 ARG CA CH1E 0.250000 13.0190 0 6 MAIN 1 ARG CB CH2E 0.00000 14.0270 0 7 MAIN 1 ARG CG CH2E 0.00000 14.0270 0 8 MAIN 1 ARG CD CH2E 0.100000 14.0270 0 9 MAIN 1 ARG NE NH1 -0.400000 14.0067 0 10 MAIN 1 ARG HE H 0.300000 1.00800 0 11 MAIN 1 ARG CZ C 0.500000 12.0110 0 12 MAIN 1 ARG NH1 NC2 -0.450000 14.0067 0 13 MAIN 1 ARG HH11 HC 0.350000 1.00800 0 14 MAIN 1 ARG HH12 HC 0.350000 1.00800 0 15 MAIN 1 ARG NH2 NC2 -0.450000 14.0067 0 16 MAIN 1 ARG HH21 HC 0.350000 1.00800 0 17 MAIN 1 ARG HH22 HC 0.350000 1.00800 0 18 MAIN 1 ARG C C 0.550000 12.0110 0 19 MAIN 1 ARG O O -0.550000 15.9994 0 20 MAIN 2 PRO N N -0.200000 14.0067 0 21 MAIN 2 PRO CD CH2E 0.100000 14.0270 0 22 MAIN 2 PRO CA CH1E 0.100000 13.0190 0 23 MAIN 2 PRO CB CH2E 0.00000 14.0270 0 24 MAIN 2 PRO CG CH2E 0.00000 14.0270 0 25 MAIN 2 PRO C C 0.550000 12.0110 0 26 MAIN 2 PRO O O -0.550000 15.9994 0 27 MAIN 3 ASP N NH1 -0.350000 14.0067 0 28 MAIN 3 ASP H H 0.250000 1.00800 0 29 MAIN 3 ASP CA CH1E 0.100000 13.0190 0 30 MAIN 3 ASP CB CH2E -0.160000 14.0270 0 31 MAIN 3 ASP CG C 0.360000 12.0110 0 32 MAIN 3 ASP OD1 OC -0.600000 15.9994 0 33 MAIN 3 ASP OD2 OC -0.600000 15.9994 0 34 MAIN 3 ASP C C 0.140000 12.0110 0 35 MAIN 3 ASP OT1 OC -0.570000 15.9994 0 36 MAIN 3 ASP OT2 OC -0.570000 15.9994 0 36 !NBOND: bonds 3 5 5 18 18 19 5 6 6 7 7 8 8 9 9 10 9 11 11 12 11 15 12 13 12 14 15 16 15 17 1 3 2 3 4 3 20 22 22 25 25 26 20 21 22 23 23 24 24 21 18 20 27 29 29 34 27 28 29 30 30 31 31 32 31 33 25 27 34 35 34 36 52 !NTHETA: angles 3 5 18 3 5 6 5 18 19 18 5 6 5 6 7 6 7 8 7 8 9 8 9 10 8 9 11 10 9 11 9 11 12 9 11 15 12 11 15 11 12 13 11 12 14 11 15 16 11 15 17 13 12 14 16 15 17 1 3 2 2 3 4 2 3 5 1 3 4 1 3 5 4 3 5 20 22 25 22 20 21 20 22 23 22 25 26 25 22 23 20 21 24 22 23 24 23 24 21 5 18 20 19 18 20 18 20 22 18 20 21 27 29 34 29 27 28 27 29 30 34 29 30 29 30 31 30 31 32 30 31 33 32 31 33 22 25 27 26 25 27 25 27 29 25 27 28 29 34 35 29 34 36 35 34 36 25 !NPHI: dihedrals 3 5 6 7 5 6 7 8 6 7 8 9 7 8 9 11 8 9 11 12 9 11 12 13 9 11 15 16 9 11 12 14 9 11 15 17 2 3 5 18 1 3 5 18 4 3 5 18 20 22 23 24 22 23 24 21 23 24 21 20 24 21 20 22 18 20 22 25 3 5 18 20 5 18 20 22 27 29 30 31 29 30 31 32 25 27 29 34 20 22 25 27 22 25 27 29 27 29 34 36 11 !NIMPHI: impropers 5 3 18 6 9 8 11 10 11 12 15 9 22 20 25 23 18 5 20 19 20 22 21 18 29 27 34 30 31 32 33 30 25 22 27 26 27 25 29 28 34 29 36 35 9 !NDON: donors 9 10 12 13 12 14 15 16 15 17 3 1 3 2 3 4 27 28 6 !NACC: acceptors 19 18 26 25 32 31 33 31 35 34 36 34 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 0 !NGRP 0 0 0 5 0 0 7 0 0 11 0 0 14 0 0 17 0 0 19 0 0 22 0 0 24 0 0 26 0 0 29 0 0 33 0 0 X-PLOR>write coordinates end REMARK FILENAME="OUTPUT" REMARK TOPH11-MACRO for protein sequence REMARK DATE:04-Jun-04 10:27:19 created by user: [unknown] ATOM 1 HT1 ARG 1 27.191 26.667 -2.955 1.00 10.00 MAIN ATOM 2 HT2 ARG 1 27.046 28.232 -2.309 1.00 10.00 MAIN ATOM 3 N ARG 1 26.521 27.417 -2.687 1.00 10.00 MAIN ATOM 4 HT3 ARG 1 25.978 27.712 -3.523 1.00 10.00 MAIN ATOM 5 CA ARG 1 25.603 26.909 -1.661 1.00 10.00 MAIN ATOM 6 CB ARG 1 24.610 25.885 -2.248 1.00 10.00 MAIN ATOM 7 CG ARG 1 25.171 24.458 -2.379 1.00 10.00 MAIN ATOM 8 CD ARG 1 24.124 23.541 -2.979 1.00 10.00 MAIN ATOM 9 NE ARG 1 23.644 24.058 -4.269 1.00 10.00 MAIN ATOM 10 HE ARG 1 22.809 24.569 -4.284 1.00 10.00 MAIN ATOM 11 CZ ARG 1 24.299 23.863 -5.432 1.00 10.00 MAIN ATOM 12 NH1 ARG 1 25.434 23.152 -5.473 1.00 10.00 MAIN ATOM 13 HH11 ARG 1 25.807 22.758 -4.633 1.00 10.00 MAIN ATOM 14 HH12 ARG 1 25.908 23.016 -6.342 1.00 10.00 MAIN ATOM 15 NH2 ARG 1 23.797 24.379 -6.539 1.00 10.00 MAIN ATOM 16 HH21 ARG 1 22.947 24.904 -6.505 1.00 10.00 MAIN ATOM 17 HH22 ARG 1 24.268 24.245 -7.411 1.00 10.00 MAIN ATOM 18 C ARG 1 26.256 26.217 -0.466 1.00 10.00 MAIN ATOM 19 O ARG 1 27.268 25.519 -0.612 1.00 10.00 MAIN ATOM 20 N PRO 2 25.669 26.420 0.698 1.00 0.00 MAIN ATOM 21 CD PRO 2 24.639 27.414 0.964 1.00 0.00 MAIN ATOM 22 CA PRO 2 26.191 25.807 1.926 1.00 0.00 MAIN ATOM 23 CB PRO 2 25.364 26.408 3.014 1.00 0.00 MAIN ATOM 24 CG PRO 2 24.531 27.554 2.480 1.00 0.00 MAIN ATOM 25 C PRO 2 26.248 24.283 1.838 1.00 0.00 MAIN ATOM 26 O PRO 2 25.462 23.661 1.112 1.00 0.00 MAIN ATOM 27 N ASP 3 27.177 23.707 2.577 0.50 0.00 MAIN ATOM 28 H ASP 3 27.794 24.263 3.097 0.50 0.00 MAIN ATOM 29 CA ASP 3 27.299 22.245 2.632 0.50 0.00 MAIN ATOM 30 CB ASP 3 28.503 21.852 3.505 0.50 0.00 MAIN ATOM 31 CG ASP 3 29.779 21.829 2.716 0.50 0.00 MAIN ATOM 32 OD1 ASP 3 29.879 22.171 1.551 0.50 0.00 MAIN ATOM 33 OD2 ASP 3 30.759 21.495 3.319 0.50 0.00 MAIN ATOM 34 C ASP 3 26.084 21.485 3.155 0.50 0.00 MAIN ATOM 35 OT1 ASP 3 25.834 20.338 2.764 0.50 0.00 MAIN ATOM 36 OT2 ASP 3 26.162 21.391 2.743 0.50 0.00 MAIN END X-PLOR> X-PLOR>duplicate DUPLicate> selection=( all ) SELRPN: 36 atoms have been selected out of 36 DUPLicate> segid="COMP" DUPLicate>end XPLOR: current counts (number in parenthesis is maximum) NATOM= 72(MAXA= 200) NBOND= 72(MAXB= 100) NTHETA= 104(MAXT= 200) NGRP= 24(MAXGRP= 100) NPHI= 50(MAXP= 100) NIMPHI= 22(MAXIMP= 100) NDON= 18(MAXPAD= 100) NACC= 12(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR> X-PLOR>delete selection=( segid "MAIN" ) end SELRPN: 36 atoms have been selected out of 72 MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 36(MAXA= 200) NBOND= 36(MAXB= 100) NTHETA= 52(MAXT= 200) NGRP= 12(MAXGRP= 100) NPHI= 25(MAXP= 100) NIMPHI= 11(MAXIMP= 100) NDON= 9(MAXPAD= 100) NACC= 6(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR>vector do ( segid="MAIN" ) ( all ) SELRPN: 36 atoms have been selected out of 36 X-PLOR> X-PLOR>write structure end PSF 3 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS TOPH11-MACRO for protein sequence REMARKS DATE:04-Jun-04 10:27:19 created by user: [unknown] 36 !NATOM 1 MAIN 1 ARG HT1 HC 0.350000 1.00800 0 2 MAIN 1 ARG HT2 HC 0.350000 1.00800 0 3 MAIN 1 ARG N NH3 -0.300000 14.0067 0 4 MAIN 1 ARG HT3 HC 0.350000 1.00800 0 5 MAIN 1 ARG CA CH1E 0.250000 13.0190 0 6 MAIN 1 ARG CB CH2E 0.00000 14.0270 0 7 MAIN 1 ARG CG CH2E 0.00000 14.0270 0 8 MAIN 1 ARG CD CH2E 0.100000 14.0270 0 9 MAIN 1 ARG NE NH1 -0.400000 14.0067 0 10 MAIN 1 ARG HE H 0.300000 1.00800 0 11 MAIN 1 ARG CZ C 0.500000 12.0110 0 12 MAIN 1 ARG NH1 NC2 -0.450000 14.0067 0 13 MAIN 1 ARG HH11 HC 0.350000 1.00800 0 14 MAIN 1 ARG HH12 HC 0.350000 1.00800 0 15 MAIN 1 ARG NH2 NC2 -0.450000 14.0067 0 16 MAIN 1 ARG HH21 HC 0.350000 1.00800 0 17 MAIN 1 ARG HH22 HC 0.350000 1.00800 0 18 MAIN 1 ARG C C 0.550000 12.0110 0 19 MAIN 1 ARG O O -0.550000 15.9994 0 20 MAIN 2 PRO N N -0.200000 14.0067 0 21 MAIN 2 PRO CD CH2E 0.100000 14.0270 0 22 MAIN 2 PRO CA CH1E 0.100000 13.0190 0 23 MAIN 2 PRO CB CH2E 0.00000 14.0270 0 24 MAIN 2 PRO CG CH2E 0.00000 14.0270 0 25 MAIN 2 PRO C C 0.550000 12.0110 0 26 MAIN 2 PRO O O -0.550000 15.9994 0 27 MAIN 3 ASP N NH1 -0.350000 14.0067 0 28 MAIN 3 ASP H H 0.250000 1.00800 0 29 MAIN 3 ASP CA CH1E 0.100000 13.0190 0 30 MAIN 3 ASP CB CH2E -0.160000 14.0270 0 31 MAIN 3 ASP CG C 0.360000 12.0110 0 32 MAIN 3 ASP OD1 OC -0.600000 15.9994 0 33 MAIN 3 ASP OD2 OC -0.600000 15.9994 0 34 MAIN 3 ASP C C 0.140000 12.0110 0 35 MAIN 3 ASP OT1 OC -0.570000 15.9994 0 36 MAIN 3 ASP OT2 OC -0.570000 15.9994 0 36 !NBOND: bonds 3 5 5 18 18 19 5 6 6 7 7 8 8 9 9 10 9 11 11 12 11 15 12 13 12 14 15 16 15 17 1 3 2 3 4 3 20 22 22 25 25 26 20 21 22 23 23 24 24 21 18 20 27 29 29 34 27 28 29 30 30 31 31 32 31 33 25 27 34 35 34 36 52 !NTHETA: angles 3 5 18 3 5 6 5 18 19 18 5 6 5 6 7 6 7 8 7 8 9 8 9 10 8 9 11 10 9 11 9 11 12 9 11 15 12 11 15 11 12 13 11 12 14 11 15 16 11 15 17 13 12 14 16 15 17 1 3 2 2 3 4 2 3 5 1 3 4 1 3 5 4 3 5 20 22 25 22 20 21 20 22 23 22 25 26 25 22 23 20 21 24 22 23 24 23 24 21 5 18 20 19 18 20 18 20 22 18 20 21 27 29 34 29 27 28 27 29 30 34 29 30 29 30 31 30 31 32 30 31 33 32 31 33 22 25 27 26 25 27 25 27 29 25 27 28 29 34 35 29 34 36 35 34 36 25 !NPHI: dihedrals 3 5 6 7 5 6 7 8 6 7 8 9 7 8 9 11 8 9 11 12 9 11 12 13 9 11 15 16 9 11 12 14 9 11 15 17 2 3 5 18 1 3 5 18 4 3 5 18 20 22 23 24 22 23 24 21 23 24 21 20 24 21 20 22 18 20 22 25 3 5 18 20 5 18 20 22 27 29 30 31 29 30 31 32 25 27 29 34 20 22 25 27 22 25 27 29 27 29 34 36 11 !NIMPHI: impropers 5 3 18 6 9 8 11 10 11 12 15 9 22 20 25 23 18 5 20 19 20 22 21 18 29 27 34 30 31 32 33 30 25 22 27 26 27 25 29 28 34 29 36 35 9 !NDON: donors 9 10 12 13 12 14 15 16 15 17 3 1 3 2 3 4 27 28 6 !NACC: acceptors 19 18 26 25 32 31 33 31 35 34 36 34 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 0 !NGRP 0 0 0 5 0 0 7 0 0 11 0 0 14 0 0 17 0 0 19 0 0 22 0 0 24 0 0 26 0 0 29 0 0 33 0 0 X-PLOR>write coordinates end REMARK FILENAME="OUTPUT" REMARK TOPH11-MACRO for protein sequence REMARK DATE:04-Jun-04 10:27:19 created by user: [unknown] ATOM 1 HT1 ARG 1 27.191 26.667 -2.955 1.00 10.00 MAIN ATOM 2 HT2 ARG 1 27.046 28.232 -2.309 1.00 10.00 MAIN ATOM 3 N ARG 1 26.521 27.417 -2.687 1.00 10.00 MAIN ATOM 4 HT3 ARG 1 25.978 27.712 -3.523 1.00 10.00 MAIN ATOM 5 CA ARG 1 25.603 26.909 -1.661 1.00 10.00 MAIN ATOM 6 CB ARG 1 24.610 25.885 -2.248 1.00 10.00 MAIN ATOM 7 CG ARG 1 25.171 24.458 -2.379 1.00 10.00 MAIN ATOM 8 CD ARG 1 24.124 23.541 -2.979 1.00 10.00 MAIN ATOM 9 NE ARG 1 23.644 24.058 -4.269 1.00 10.00 MAIN ATOM 10 HE ARG 1 22.809 24.569 -4.284 1.00 10.00 MAIN ATOM 11 CZ ARG 1 24.299 23.863 -5.432 1.00 10.00 MAIN ATOM 12 NH1 ARG 1 25.434 23.152 -5.473 1.00 10.00 MAIN ATOM 13 HH11 ARG 1 25.807 22.758 -4.633 1.00 10.00 MAIN ATOM 14 HH12 ARG 1 25.908 23.016 -6.342 1.00 10.00 MAIN ATOM 15 NH2 ARG 1 23.797 24.379 -6.539 1.00 10.00 MAIN ATOM 16 HH21 ARG 1 22.947 24.904 -6.505 1.00 10.00 MAIN ATOM 17 HH22 ARG 1 24.268 24.245 -7.411 1.00 10.00 MAIN ATOM 18 C ARG 1 26.256 26.217 -0.466 1.00 10.00 MAIN ATOM 19 O ARG 1 27.268 25.519 -0.612 1.00 10.00 MAIN ATOM 20 N PRO 2 25.669 26.420 0.698 1.00 0.00 MAIN ATOM 21 CD PRO 2 24.639 27.414 0.964 1.00 0.00 MAIN ATOM 22 CA PRO 2 26.191 25.807 1.926 1.00 0.00 MAIN ATOM 23 CB PRO 2 25.364 26.408 3.014 1.00 0.00 MAIN ATOM 24 CG PRO 2 24.531 27.554 2.480 1.00 0.00 MAIN ATOM 25 C PRO 2 26.248 24.283 1.838 1.00 0.00 MAIN ATOM 26 O PRO 2 25.462 23.661 1.112 1.00 0.00 MAIN ATOM 27 N ASP 3 27.177 23.707 2.577 0.50 0.00 MAIN ATOM 28 H ASP 3 27.794 24.263 3.097 0.50 0.00 MAIN ATOM 29 CA ASP 3 27.299 22.245 2.632 0.50 0.00 MAIN ATOM 30 CB ASP 3 28.503 21.852 3.505 0.50 0.00 MAIN ATOM 31 CG ASP 3 29.779 21.829 2.716 0.50 0.00 MAIN ATOM 32 OD1 ASP 3 29.879 22.171 1.551 0.50 0.00 MAIN ATOM 33 OD2 ASP 3 30.759 21.495 3.319 0.50 0.00 MAIN ATOM 34 C ASP 3 26.084 21.485 3.155 0.50 0.00 MAIN ATOM 35 OT1 ASP 3 25.834 20.338 2.764 0.50 0.00 MAIN ATOM 36 OT2 ASP 3 26.162 21.391 2.743 0.50 0.00 MAIN END X-PLOR> X-PLOR>vector do ( segid="ALT1" ) SELRPN> ( resid 1 and not ( name ca or name n or name c or name o ) ) SELRPN: 15 atoms have been selected out of 36 X-PLOR>duplicate DUPLicate> segid="ALT2" DUPLicate> selection= SELRPN> ( resid 1 and not ( name ca or name n or name c or name o ) ) SELRPN: 15 atoms have been selected out of 36 DUPLicate>end XPLOR: current counts (number in parenthesis is maximum) NATOM= 51(MAXA= 200) NBOND= 51(MAXB= 100) NTHETA= 75(MAXT= 200) NGRP= 17(MAXGRP= 100) NPHI= 37(MAXP= 100) NIMPHI= 14(MAXIMP= 100) NDON= 17(MAXPAD= 100) NACC= 6(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR>write structure end PSF 3 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS TOPH11-MACRO for protein sequence REMARKS DATE:04-Jun-04 10:27:19 created by user: [unknown] 51 !NATOM 1 ALT1 1 ARG HT1 HC 0.350000 1.00800 0 2 ALT1 1 ARG HT2 HC 0.350000 1.00800 0 3 MAIN 1 ARG N NH3 -0.300000 14.0067 0 4 ALT1 1 ARG HT3 HC 0.350000 1.00800 0 5 MAIN 1 ARG CA CH1E 0.250000 13.0190 0 6 ALT1 1 ARG CB CH2E 0.00000 14.0270 0 7 ALT1 1 ARG CG CH2E 0.00000 14.0270 0 8 ALT1 1 ARG CD CH2E 0.100000 14.0270 0 9 ALT1 1 ARG NE NH1 -0.400000 14.0067 0 10 ALT1 1 ARG HE H 0.300000 1.00800 0 11 ALT1 1 ARG CZ C 0.500000 12.0110 0 12 ALT1 1 ARG NH1 NC2 -0.450000 14.0067 0 13 ALT1 1 ARG HH11 HC 0.350000 1.00800 0 14 ALT1 1 ARG HH12 HC 0.350000 1.00800 0 15 ALT1 1 ARG NH2 NC2 -0.450000 14.0067 0 16 ALT1 1 ARG HH21 HC 0.350000 1.00800 0 17 ALT1 1 ARG HH22 HC 0.350000 1.00800 0 18 MAIN 1 ARG C C 0.550000 12.0110 0 19 MAIN 1 ARG O O -0.550000 15.9994 0 20 MAIN 2 PRO N N -0.200000 14.0067 0 21 MAIN 2 PRO CD CH2E 0.100000 14.0270 0 22 MAIN 2 PRO CA CH1E 0.100000 13.0190 0 23 MAIN 2 PRO CB CH2E 0.00000 14.0270 0 24 MAIN 2 PRO CG CH2E 0.00000 14.0270 0 25 MAIN 2 PRO C C 0.550000 12.0110 0 26 MAIN 2 PRO O O -0.550000 15.9994 0 27 MAIN 3 ASP N NH1 -0.350000 14.0067 0 28 MAIN 3 ASP H H 0.250000 1.00800 0 29 MAIN 3 ASP CA CH1E 0.100000 13.0190 0 30 MAIN 3 ASP CB CH2E -0.160000 14.0270 0 31 MAIN 3 ASP CG C 0.360000 12.0110 0 32 MAIN 3 ASP OD1 OC -0.600000 15.9994 0 33 MAIN 3 ASP OD2 OC -0.600000 15.9994 0 34 MAIN 3 ASP C C 0.140000 12.0110 0 35 MAIN 3 ASP OT1 OC -0.570000 15.9994 0 36 MAIN 3 ASP OT2 OC -0.570000 15.9994 0 37 ALT2 1 ARG HT1 HC 0.350000 1.00800 0 38 ALT2 1 ARG HT2 HC 0.350000 1.00800 0 39 ALT2 1 ARG HT3 HC 0.350000 1.00800 0 40 ALT2 1 ARG CB CH2E 0.00000 14.0270 0 41 ALT2 1 ARG CG CH2E 0.00000 14.0270 0 42 ALT2 1 ARG CD CH2E 0.100000 14.0270 0 43 ALT2 1 ARG NE NH1 -0.400000 14.0067 0 44 ALT2 1 ARG HE H 0.300000 1.00800 0 45 ALT2 1 ARG CZ C 0.500000 12.0110 0 46 ALT2 1 ARG NH1 NC2 -0.450000 14.0067 0 47 ALT2 1 ARG HH11 HC 0.350000 1.00800 0 48 ALT2 1 ARG HH12 HC 0.350000 1.00800 0 49 ALT2 1 ARG NH2 NC2 -0.450000 14.0067 0 50 ALT2 1 ARG HH21 HC 0.350000 1.00800 0 51 ALT2 1 ARG HH22 HC 0.350000 1.00800 0 51 !NBOND: bonds 3 5 5 18 18 19 5 6 6 7 7 8 8 9 9 10 9 11 11 12 11 15 12 13 12 14 15 16 15 17 1 3 2 3 4 3 20 22 22 25 25 26 20 21 22 23 23 24 24 21 18 20 27 29 29 34 27 28 29 30 30 31 31 32 31 33 25 27 34 35 34 36 5 40 40 41 41 42 42 43 43 44 43 45 45 46 45 49 46 47 46 48 49 50 49 51 37 3 38 3 39 3 75 !NTHETA: angles 3 5 18 3 5 6 5 18 19 18 5 6 5 6 7 6 7 8 7 8 9 8 9 10 8 9 11 10 9 11 9 11 12 9 11 15 12 11 15 11 12 13 11 12 14 11 15 16 11 15 17 13 12 14 16 15 17 1 3 2 2 3 4 2 3 5 1 3 4 1 3 5 4 3 5 20 22 25 22 20 21 20 22 23 22 25 26 25 22 23 20 21 24 22 23 24 23 24 21 5 18 20 19 18 20 18 20 22 18 20 21 27 29 34 29 27 28 27 29 30 34 29 30 29 30 31 30 31 32 30 31 33 32 31 33 22 25 27 26 25 27 25 27 29 25 27 28 29 34 35 29 34 36 35 34 36 3 5 40 18 5 40 5 40 41 40 41 42 41 42 43 42 43 44 42 43 45 44 43 45 43 45 46 43 45 49 46 45 49 45 46 47 45 46 48 45 49 50 45 49 51 47 46 48 50 49 51 37 3 38 38 3 39 38 3 5 37 3 39 37 3 5 39 3 5 37 !NPHI: dihedrals 3 5 6 7 5 6 7 8 6 7 8 9 7 8 9 11 8 9 11 12 9 11 12 13 9 11 15 16 9 11 12 14 9 11 15 17 2 3 5 18 1 3 5 18 4 3 5 18 20 22 23 24 22 23 24 21 23 24 21 20 24 21 20 22 18 20 22 25 3 5 18 20 5 18 20 22 27 29 30 31 29 30 31 32 25 27 29 34 20 22 25 27 22 25 27 29 27 29 34 36 3 5 40 41 5 40 41 42 40 41 42 43 41 42 43 45 42 43 45 46 43 45 46 47 43 45 49 50 43 45 46 48 43 45 49 51 38 3 5 18 37 3 5 18 39 3 5 18 14 !NIMPHI: impropers 5 3 18 6 9 8 11 10 11 12 15 9 22 20 25 23 18 5 20 19 20 22 21 18 29 27 34 30 31 32 33 30 25 22 27 26 27 25 29 28 34 29 36 35 5 3 18 40 43 42 45 44 45 46 49 43 17 !NDON: donors 9 10 12 13 12 14 15 16 15 17 3 1 3 2 3 4 27 28 43 44 46 47 46 48 49 50 49 51 3 37 3 38 3 39 6 !NACC: acceptors 19 18 26 25 32 31 33 31 35 34 36 34 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17 0 !NGRP 0 0 0 5 0 0 7 0 0 11 0 0 14 0 0 17 0 0 19 0 0 22 0 0 24 0 0 26 0 0 29 0 0 33 0 0 36 0 0 39 0 0 41 0 0 45 0 0 48 0 0 X-PLOR>write coordinates end REMARK FILENAME="OUTPUT" REMARK TOPH11-MACRO for protein sequence REMARK DATE:04-Jun-04 10:27:19 created by user: [unknown] ATOM 1 HT1 ARG 1 27.191 26.667 -2.955 1.00 10.00 ALT1 ATOM 2 HT2 ARG 1 27.046 28.232 -2.309 1.00 10.00 ALT1 ATOM 3 N ARG 1 26.521 27.417 -2.687 1.00 10.00 MAIN ATOM 4 HT3 ARG 1 25.978 27.712 -3.523 1.00 10.00 ALT1 ATOM 5 CA ARG 1 25.603 26.909 -1.661 1.00 10.00 MAIN ATOM 6 CB ARG 1 24.610 25.885 -2.248 1.00 10.00 ALT1 ATOM 7 CG ARG 1 25.171 24.458 -2.379 1.00 10.00 ALT1 ATOM 8 CD ARG 1 24.124 23.541 -2.979 1.00 10.00 ALT1 ATOM 9 NE ARG 1 23.644 24.058 -4.269 1.00 10.00 ALT1 ATOM 10 HE ARG 1 22.809 24.569 -4.284 1.00 10.00 ALT1 ATOM 11 CZ ARG 1 24.299 23.863 -5.432 1.00 10.00 ALT1 ATOM 12 NH1 ARG 1 25.434 23.152 -5.473 1.00 10.00 ALT1 ATOM 13 HH11 ARG 1 25.807 22.758 -4.633 1.00 10.00 ALT1 ATOM 14 HH12 ARG 1 25.908 23.016 -6.342 1.00 10.00 ALT1 ATOM 15 NH2 ARG 1 23.797 24.379 -6.539 1.00 10.00 ALT1 ATOM 16 HH21 ARG 1 22.947 24.904 -6.505 1.00 10.00 ALT1 ATOM 17 HH22 ARG 1 24.268 24.245 -7.411 1.00 10.00 ALT1 ATOM 18 C ARG 1 26.256 26.217 -0.466 1.00 10.00 MAIN ATOM 19 O ARG 1 27.268 25.519 -0.612 1.00 10.00 MAIN ATOM 20 N PRO 2 25.669 26.420 0.698 1.00 0.00 MAIN ATOM 21 CD PRO 2 24.639 27.414 0.964 1.00 0.00 MAIN ATOM 22 CA PRO 2 26.191 25.807 1.926 1.00 0.00 MAIN ATOM 23 CB PRO 2 25.364 26.408 3.014 1.00 0.00 MAIN ATOM 24 CG PRO 2 24.531 27.554 2.480 1.00 0.00 MAIN ATOM 25 C PRO 2 26.248 24.283 1.838 1.00 0.00 MAIN ATOM 26 O PRO 2 25.462 23.661 1.112 1.00 0.00 MAIN ATOM 27 N ASP 3 27.177 23.707 2.577 0.50 0.00 MAIN ATOM 28 H ASP 3 27.794 24.263 3.097 0.50 0.00 MAIN ATOM 29 CA ASP 3 27.299 22.245 2.632 0.50 0.00 MAIN ATOM 30 CB ASP 3 28.503 21.852 3.505 0.50 0.00 MAIN ATOM 31 CG ASP 3 29.779 21.829 2.716 0.50 0.00 MAIN ATOM 32 OD1 ASP 3 29.879 22.171 1.551 0.50 0.00 MAIN ATOM 33 OD2 ASP 3 30.759 21.495 3.319 0.50 0.00 MAIN ATOM 34 C ASP 3 26.084 21.485 3.155 0.50 0.00 MAIN ATOM 35 OT1 ASP 3 25.834 20.338 2.764 0.50 0.00 MAIN ATOM 36 OT2 ASP 3 26.162 21.391 2.743 0.50 0.00 MAIN ATOM 37 HT1 ARG 1 27.191 26.667 -2.955 1.00 10.00 ALT2 ATOM 38 HT2 ARG 1 27.046 28.232 -2.309 1.00 10.00 ALT2 ATOM 39 HT3 ARG 1 25.978 27.712 -3.523 1.00 10.00 ALT2 ATOM 40 CB ARG 1 24.610 25.885 -2.248 1.00 10.00 ALT2 ATOM 41 CG ARG 1 25.171 24.458 -2.379 1.00 10.00 ALT2 ATOM 42 CD ARG 1 24.124 23.541 -2.979 1.00 10.00 ALT2 ATOM 43 NE ARG 1 23.644 24.058 -4.269 1.00 10.00 ALT2 ATOM 44 HE ARG 1 22.809 24.569 -4.284 1.00 10.00 ALT2 ATOM 45 CZ ARG 1 24.299 23.863 -5.432 1.00 10.00 ALT2 ATOM 46 NH1 ARG 1 25.434 23.152 -5.473 1.00 10.00 ALT2 ATOM 47 HH11 ARG 1 25.807 22.758 -4.633 1.00 10.00 ALT2 ATOM 48 HH12 ARG 1 25.908 23.016 -6.342 1.00 10.00 ALT2 ATOM 49 NH2 ARG 1 23.797 24.379 -6.539 1.00 10.00 ALT2 ATOM 50 HH21 ARG 1 22.947 24.904 -6.505 1.00 10.00 ALT2 ATOM 51 HH22 ARG 1 24.268 24.245 -7.411 1.00 10.00 ALT2 END X-PLOR> X-PLOR>cons CONS> inter = ( segid main ) ( segid main ) SELRPN: 21 atoms have been selected out of 51 SELRPN: 21 atoms have been selected out of 51 CONS> inter = ( segid main or segid ALT1 ) ( segid ALT1 ) SELRPN: 36 atoms have been selected out of 51 SELRPN: 15 atoms have been selected out of 51 CONS> inter = ( segid main or segid ALT2 ) ( segid ALT2 ) SELRPN: 36 atoms have been selected out of 51 SELRPN: 15 atoms have been selected out of 51 CONS>end X-PLOR> X-PLOR>energy end MAKINB: mode 5 found 81 exclusions, 31 interactions(1-4) and 50 GB exclusions MAKINB: mode 5 found 64 exclusions, 26 interactions(1-4) and 38 GB exclusions MAKINB: mode 5 found 64 exclusions, 26 interactions(1-4) and 38 GB exclusions --------------- cycle= 1 -------------------------------------------------- | Etotal =966.973 grad(E)=231.603 E(BOND)=374.462 E(ANGL)=163.703 | | E(DIHE)=13.549 E(IMPR)=375.132 E(VDW )=19.052 E(ELEC)=21.074 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>print bonds (atom-i |atom-j ) dist. equil. delta energy const. (MAIN 1 N |MAIN 1 CA ) 1.467 1.450 0.017 0.129 422.000 (MAIN 1 CA |MAIN 1 C ) 1.528 1.520 0.008 0.023 405.000 (MAIN 1 C |MAIN 1 O ) 1.238 1.230 0.008 0.037 580.000 (MAIN 2 N |MAIN 2 CA ) 1.468 1.450 0.018 0.143 422.000 (MAIN 2 CA |MAIN 2 C ) 1.528 1.520 0.008 0.023 405.000 (MAIN 2 C |MAIN 2 O ) 1.238 1.230 0.008 0.034 580.000 (MAIN 2 N |MAIN 2 CD ) 1.456 1.450 0.006 0.015 422.000 (MAIN 2 CA |MAIN 2 CB ) 1.493 1.520 -0.027 0.165 225.000 (MAIN 2 CB |MAIN 2 CG ) 1.514 1.520 -0.006 0.008 225.000 (MAIN 2 CG |MAIN 2 CD ) 1.526 1.520 0.006 0.009 225.000 (MAIN 1 C |MAIN 2 N ) 1.319 1.330 -0.011 0.053 471.000 (MAIN 3 N |MAIN 3 CA ) 1.468 1.450 0.018 0.138 422.000 (MAIN 3 CA |MAIN 3 C ) 1.526 1.520 0.006 0.013 405.000 (MAIN 3 N |MAIN 3 H ) 0.980 0.980 0.000 0.000 405.000 (MAIN 3 CA |MAIN 3 CB ) 1.538 1.520 0.018 0.075 225.000 (MAIN 3 CB |MAIN 3 CG ) 1.500 1.520 -0.020 0.155 405.000 (MAIN 3 CG |MAIN 3 OD1 ) 1.218 1.230 -0.012 0.080 580.000 (MAIN 3 CG |MAIN 3 OD2 ) 1.198 1.230 -0.032 0.588 580.000 (MAIN 2 C |MAIN 3 N ) 1.319 1.330 -0.011 0.052 471.000 (MAIN 3 C |MAIN 3 OT1 ) 1.237 1.230 0.007 0.031 580.000 (MAIN 3 C |MAIN 3 OT2 ) 0.430 1.230 -0.800 371.455 580.000 (atom-i |atom-j ) dist. equil. delta energy const. (MAIN 1 CA |ALT1 1 CB ) 1.542 1.520 0.022 0.114 225.000 (ALT1 1 CB |ALT1 1 CG ) 1.539 1.520 0.019 0.080 225.000 (ALT1 1 CG |ALT1 1 CD ) 1.516 1.520 -0.004 0.004 225.000 (ALT1 1 CD |ALT1 1 NE ) 1.470 1.450 0.020 0.174 422.000 (ALT1 1 NE |ALT1 1 HE ) 0.979 0.980 -0.001 0.000 405.000 (ALT1 1 NE |ALT1 1 CZ ) 1.349 1.330 0.019 0.169 471.000 (ALT1 1 CZ |ALT1 1 NH1 ) 1.340 1.330 0.010 0.039 400.000 (ALT1 1 CZ |ALT1 1 NH2 ) 1.320 1.330 -0.010 0.036 400.000 (ALT1 1 NH1 |ALT1 1 HH11) 1.000 1.000 0.000 0.000 405.000 (ALT1 1 NH1 |ALT1 1 HH12) 0.999 1.000 -0.001 0.000 405.000 (ALT1 1 NH2 |ALT1 1 HH21) 1.000 1.000 0.000 0.000 405.000 (ALT1 1 NH2 |ALT1 1 HH22) 1.000 1.000 0.000 0.000 405.000 (ALT1 1 HT1 |MAIN 1 N ) 1.041 1.040 0.001 0.000 405.000 (ALT1 1 HT2 |MAIN 1 N ) 1.041 1.040 0.001 0.000 405.000 (ALT1 1 HT3 |MAIN 1 N ) 1.040 1.040 0.000 0.000 405.000 (atom-i |atom-j ) dist. equil. delta energy const. (MAIN 1 CA |ALT2 1 CB ) 1.542 1.520 0.022 0.114 225.000 (ALT2 1 CB |ALT2 1 CG ) 1.539 1.520 0.019 0.080 225.000 (ALT2 1 CG |ALT2 1 CD ) 1.516 1.520 -0.004 0.004 225.000 (ALT2 1 CD |ALT2 1 NE ) 1.470 1.450 0.020 0.174 422.000 (ALT2 1 NE |ALT2 1 HE ) 0.979 0.980 -0.001 0.000 405.000 (ALT2 1 NE |ALT2 1 CZ ) 1.349 1.330 0.019 0.169 471.000 (ALT2 1 CZ |ALT2 1 NH1 ) 1.340 1.330 0.010 0.039 400.000 (ALT2 1 CZ |ALT2 1 NH2 ) 1.320 1.330 -0.010 0.036 400.000 (ALT2 1 NH1 |ALT2 1 HH11) 1.000 1.000 0.000 0.000 405.000 (ALT2 1 NH1 |ALT2 1 HH12) 0.999 1.000 -0.001 0.000 405.000 (ALT2 1 NH2 |ALT2 1 HH21) 1.000 1.000 0.000 0.000 405.000 (ALT2 1 NH2 |ALT2 1 HH22) 1.000 1.000 0.000 0.000 405.000 (ALT2 1 HT1 |MAIN 1 N ) 1.041 1.040 0.001 0.000 405.000 (ALT2 1 HT2 |MAIN 1 N ) 1.041 1.040 0.001 0.000 405.000 (ALT2 1 HT3 |MAIN 1 N ) 1.040 1.040 0.000 0.000 405.000 RMS deviation= 0.113 X-PLOR>print angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. (MAIN 1 N |MAIN 1 CA |MAIN 1 C ) 115.872 111.600 4.272 0.250 45.000 (MAIN 1 CA |MAIN 1 C |MAIN 1 O ) 120.838 121.500 -0.662 0.011 85.000 (MAIN 2 N |MAIN 2 CA |MAIN 2 C ) 112.430 111.600 0.830 0.009 45.000 (MAIN 2 CA |MAIN 2 N |MAIN 2 CD ) 112.564 110.000 2.564 0.120 60.000 (MAIN 2 N |MAIN 2 CA |MAIN 2 CB ) 104.151 104.000 0.151 0.000 65.000 (MAIN 2 CA |MAIN 2 C |MAIN 2 O ) 120.762 121.500 -0.738 0.014 85.000 (MAIN 2 C |MAIN 2 CA |MAIN 2 CB ) 117.663 109.500 8.163 1.421 70.000 (MAIN 2 N |MAIN 2 CD |MAIN 2 CG ) 107.107 105.000 2.107 0.088 65.000 (MAIN 2 CA |MAIN 2 CB |MAIN 2 CG ) 110.636 112.500 -1.864 0.048 45.000 (MAIN 2 CB |MAIN 2 CG |MAIN 2 CD ) 104.002 110.000 -5.998 0.493 45.000 (MAIN 1 CA |MAIN 1 C |MAIN 2 N ) 115.487 117.500 -2.013 0.025 20.000 (MAIN 1 O |MAIN 1 C |MAIN 2 N ) 123.676 121.000 2.676 0.185 85.000 (MAIN 1 C |MAIN 2 N |MAIN 2 CA ) 121.025 120.000 1.025 0.026 80.000 (MAIN 1 C |MAIN 2 N |MAIN 2 CD ) 125.521 120.000 5.521 0.743 80.000 (MAIN 3 N |MAIN 3 CA |MAIN 3 C ) 116.280 111.600 4.680 0.300 45.000 (MAIN 3 CA |MAIN 3 N |MAIN 3 H ) 119.527 120.000 -0.473 0.002 35.000 (MAIN 3 N |MAIN 3 CA |MAIN 3 CB ) 109.921 110.000 -0.079 0.000 65.000 (MAIN 3 C |MAIN 3 CA |MAIN 3 CB ) 107.550 109.500 -1.950 0.081 70.000 (MAIN 3 CA |MAIN 3 CB |MAIN 3 CG ) 111.785 112.500 -0.715 0.011 70.000 (MAIN 3 CB |MAIN 3 CG |MAIN 3 OD1 ) 124.636 118.500 6.136 0.975 85.000 (MAIN 3 CB |MAIN 3 CG |MAIN 3 OD2 ) 115.799 118.500 -2.701 0.189 85.000 (MAIN 3 OD1 |MAIN 3 CG |MAIN 3 OD2 ) 119.498 122.500 -3.002 0.233 85.000 (MAIN 2 CA |MAIN 2 C |MAIN 3 N ) 115.437 117.500 -2.063 0.026 20.000 (MAIN 2 O |MAIN 2 C |MAIN 3 N ) 123.800 121.000 2.800 0.155 65.000 (MAIN 2 C |MAIN 3 N |MAIN 3 CA ) 120.945 120.000 0.945 0.021 77.500 (MAIN 2 C |MAIN 3 N |MAIN 3 H ) 119.528 120.000 -0.472 0.002 30.000 (MAIN 3 CA |MAIN 3 C |MAIN 3 OT1 ) 120.957 117.500 3.457 0.309 85.000 (MAIN 3 CA |MAIN 3 C |MAIN 3 OT2 ) 68.637 117.500 -48.863 61.820 85.000 (MAIN 3 OT1 |MAIN 3 C |MAIN 3 OT2 ) 62.026 122.500 -60.474 94.691 85.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. (MAIN 1 N |MAIN 1 CA |ALT1 1 CB ) 111.498 110.000 1.498 0.044 65.000 (MAIN 1 C |MAIN 1 CA |ALT1 1 CB ) 105.794 109.500 -3.706 0.293 70.000 (MAIN 1 CA |ALT1 1 CB |ALT1 1 CG ) 114.413 112.500 1.913 0.050 45.000 (ALT1 1 CB |ALT1 1 CG |ALT1 1 CD ) 110.054 110.000 0.054 0.000 45.000 (ALT1 1 CG |ALT1 1 CD |ALT1 1 NE ) 111.107 111.000 0.107 0.000 65.000 (ALT1 1 CD |ALT1 1 NE |ALT1 1 HE ) 118.385 120.000 -1.615 0.028 35.000 (ALT1 1 CD |ALT1 1 NE |ALT1 1 CZ ) 123.167 120.000 3.167 0.237 77.500 (ALT1 1 HE |ALT1 1 NE |ALT1 1 CZ ) 118.448 120.000 -1.552 0.022 30.000 (ALT1 1 NE |ALT1 1 CZ |ALT1 1 NH1 ) 120.957 120.000 0.957 0.020 70.000 (ALT1 1 NE |ALT1 1 CZ |ALT1 1 NH2 ) 118.796 120.000 -1.204 0.031 70.000 (ALT1 1 NH1 |ALT1 1 CZ |ALT1 1 NH2 ) 120.246 120.000 0.246 0.001 70.000 (ALT1 1 CZ |ALT1 1 NH1 |ALT1 1 HH11) 119.955 120.000 -0.045 0.000 35.000 (ALT1 1 CZ |ALT1 1 NH1 |ALT1 1 HH12) 120.045 120.000 0.045 0.000 35.000 (ALT1 1 CZ |ALT1 1 NH2 |ALT1 1 HH21) 119.998 120.000 -0.002 0.000 35.000 (ALT1 1 CZ |ALT1 1 NH2 |ALT1 1 HH22) 119.970 120.000 -0.030 0.000 35.000 (ALT1 1 HH11|ALT1 1 NH1 |ALT1 1 HH12) 120.000 120.000 0.000 0.000 40.000 (ALT1 1 HH21|ALT1 1 NH2 |ALT1 1 HH22) 120.032 120.000 0.032 0.000 40.000 (ALT1 1 HT1 |MAIN 1 N |ALT1 1 HT2 ) 109.461 109.500 -0.039 0.000 40.000 (ALT1 1 HT2 |MAIN 1 N |ALT1 1 HT3 ) 109.475 109.500 -0.025 0.000 40.000 (ALT1 1 HT2 |MAIN 1 N |MAIN 1 CA ) 109.438 109.500 -0.062 0.000 35.000 (ALT1 1 HT1 |MAIN 1 N |ALT1 1 HT3 ) 109.491 109.500 -0.009 0.000 40.000 (ALT1 1 HT1 |MAIN 1 N |MAIN 1 CA ) 109.468 109.500 -0.032 0.000 35.000 (ALT1 1 HT3 |MAIN 1 N |MAIN 1 CA ) 109.495 109.500 -0.005 0.000 35.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. (MAIN 1 N |MAIN 1 CA |ALT2 1 CB ) 111.498 110.000 1.498 0.044 65.000 (MAIN 1 C |MAIN 1 CA |ALT2 1 CB ) 105.794 109.500 -3.706 0.293 70.000 (MAIN 1 CA |ALT2 1 CB |ALT2 1 CG ) 114.413 112.500 1.913 0.050 45.000 (ALT2 1 CB |ALT2 1 CG |ALT2 1 CD ) 110.054 110.000 0.054 0.000 45.000 (ALT2 1 CG |ALT2 1 CD |ALT2 1 NE ) 111.107 111.000 0.107 0.000 65.000 (ALT2 1 CD |ALT2 1 NE |ALT2 1 HE ) 118.385 120.000 -1.615 0.028 35.000 (ALT2 1 CD |ALT2 1 NE |ALT2 1 CZ ) 123.167 120.000 3.167 0.237 77.500 (ALT2 1 HE |ALT2 1 NE |ALT2 1 CZ ) 118.448 120.000 -1.552 0.022 30.000 (ALT2 1 NE |ALT2 1 CZ |ALT2 1 NH1 ) 120.957 120.000 0.957 0.020 70.000 (ALT2 1 NE |ALT2 1 CZ |ALT2 1 NH2 ) 118.796 120.000 -1.204 0.031 70.000 (ALT2 1 NH1 |ALT2 1 CZ |ALT2 1 NH2 ) 120.246 120.000 0.246 0.001 70.000 (ALT2 1 CZ |ALT2 1 NH1 |ALT2 1 HH11) 119.955 120.000 -0.045 0.000 35.000 (ALT2 1 CZ |ALT2 1 NH1 |ALT2 1 HH12) 120.045 120.000 0.045 0.000 35.000 (ALT2 1 CZ |ALT2 1 NH2 |ALT2 1 HH21) 119.998 120.000 -0.002 0.000 35.000 (ALT2 1 CZ |ALT2 1 NH2 |ALT2 1 HH22) 119.970 120.000 -0.030 0.000 35.000 (ALT2 1 HH11|ALT2 1 NH1 |ALT2 1 HH12) 120.000 120.000 0.000 0.000 40.000 (ALT2 1 HH21|ALT2 1 NH2 |ALT2 1 HH22) 120.032 120.000 0.032 0.000 40.000 (ALT2 1 HT1 |MAIN 1 N |ALT2 1 HT2 ) 109.461 109.500 -0.039 0.000 40.000 (ALT2 1 HT2 |MAIN 1 N |ALT2 1 HT3 ) 109.475 109.500 -0.025 0.000 40.000 (ALT2 1 HT2 |MAIN 1 N |MAIN 1 CA ) 109.438 109.500 -0.062 0.000 35.000 (ALT2 1 HT1 |MAIN 1 N |ALT2 1 HT3 ) 109.491 109.500 -0.009 0.000 40.000 (ALT2 1 HT1 |MAIN 1 N |MAIN 1 CA ) 109.468 109.500 -0.032 0.000 35.000 (ALT2 1 HT3 |MAIN 1 N |MAIN 1 CA ) 109.495 109.500 -0.005 0.000 35.000 RMS deviation= 9.241 X-PLOR>print impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (MAIN 2 CA |MAIN 2 N |MAIN 2 C |MAIN 2 CB ) 32.469 35.264 2.796 0.131 55.000 0 (MAIN 1 C |MAIN 1 CA |MAIN 2 N |MAIN 1 O ) 0.008 0.000 -0.008 0.000 100.000 0 (MAIN 2 N |MAIN 2 CA |MAIN 2 CD |MAIN 1 C ) -5.422 0.000 5.422 0.403 45.000 0 (MAIN 3 CA |MAIN 3 N |MAIN 3 C |MAIN 3 CB ) 35.262 35.264 0.003 0.000 55.000 0 (MAIN 3 CG |MAIN 3 OD1 |MAIN 3 OD2 |MAIN 3 CB ) -1.824 0.000 1.824 0.101 100.000 0 (MAIN 2 C |MAIN 2 CA |MAIN 3 N |MAIN 2 O ) 0.030 0.000 -0.030 0.000 100.000 0 (MAIN 3 N |MAIN 2 C |MAIN 3 CA |MAIN 3 H ) 0.019 0.000 -0.019 0.000 45.000 0 (MAIN 3 C |MAIN 3 CA |MAIN 3 OT2 |MAIN 3 OT1 ) -110.877 0.000 110.877 374.490 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (MAIN 1 CA |MAIN 1 N |MAIN 1 C |ALT1 1 CB ) 35.499 35.264 -0.234 0.001 55.000 0 (ALT1 1 NE |ALT1 1 CD |ALT1 1 CZ |ALT1 1 HE ) 0.026 0.000 -0.026 0.000 45.000 0 (ALT1 1 CZ |ALT1 1 NH1 |ALT1 1 NH2 |ALT1 1 NE ) -0.267 0.000 0.267 0.002 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (MAIN 1 CA |MAIN 1 N |MAIN 1 C |ALT2 1 CB ) 35.499 35.264 -0.234 0.001 55.000 0 (ALT2 1 NE |ALT2 1 CD |ALT2 1 CZ |ALT2 1 HE ) 0.026 0.000 -0.026 0.000 45.000 0 (ALT2 1 CZ |ALT2 1 NH1 |ALT2 1 NH2 |ALT2 1 NE ) -0.267 0.000 0.267 0.002 100.000 0 RMS deviation= 29.682 X-PLOR>print dihedrals (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (MAIN 2 N |MAIN 2 CA |MAIN 2 CB |MAIN 2 CG ) -10.350 -60.000 -49.650 2.971 1.600 3 (MAIN 2 CA |MAIN 2 CB |MAIN 2 CG |MAIN 2 CD ) 12.859 60.000 47.141 2.851 1.600 3 (MAIN 2 CB |MAIN 2 CG |MAIN 2 CD |MAIN 2 N ) -10.190 -60.000 -49.810 2.978 1.600 3 (MAIN 2 CG |MAIN 2 CD |MAIN 2 N |MAIN 2 CA ) 4.335 60.000 55.665 0.592 0.300 3 (MAIN 1 C |MAIN 2 N |MAIN 2 CA |MAIN 2 C ) -58.184 -60.000 -1.816 0.001 0.300 3 (MAIN 1 N |MAIN 1 CA |MAIN 1 C |MAIN 2 N ) 143.647 180.000 36.353 0.000 0.000 3 (MAIN 1 CA |MAIN 1 C |MAIN 2 N |MAIN 2 CA ) 179.680 180.000 0.320 0.001 10.000 2 (MAIN 3 N |MAIN 3 CA |MAIN 3 CB |MAIN 3 CG ) -86.045 -60.000 26.045 1.271 1.600 3 (MAIN 3 CA |MAIN 3 CB |MAIN 3 CG |MAIN 3 OD1 ) 4.992 60.000 55.008 0.000 0.000 3 (MAIN 2 C |MAIN 3 N |MAIN 3 CA |MAIN 3 C ) -60.478 -60.000 0.478 0.000 0.300 3 (MAIN 2 N |MAIN 2 CA |MAIN 2 C |MAIN 3 N ) 152.000 180.000 28.000 0.000 0.000 3 (MAIN 2 CA |MAIN 2 C |MAIN 3 N |MAIN 3 CA ) 177.159 180.000 2.841 0.040 8.200 2 (MAIN 3 N |MAIN 3 CA |MAIN 3 C |MAIN 3 OT2 ) 115.408 60.000 -55.408 0.000 0.000 3 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (MAIN 1 N |MAIN 1 CA |ALT1 1 CB |ALT1 1 CG ) 81.992 60.000 -21.992 0.949 1.600 3 (MAIN 1 CA |ALT1 1 CB |ALT1 1 CG |ALT1 1 CD ) -179.310 -180.000 -0.690 0.001 1.600 3 (ALT1 1 CB |ALT1 1 CG |ALT1 1 CD |ALT1 1 NE ) 55.698 60.000 4.302 0.040 1.600 3 (ALT1 1 CG |ALT1 1 CD |ALT1 1 NE |ALT1 1 CZ ) 82.371 60.000 -22.371 0.183 0.300 3 (ALT1 1 CD |ALT1 1 NE |ALT1 1 CZ |ALT1 1 NH1 ) 1.194 0.000 -1.194 0.007 8.200 2 (ALT1 1 NE |ALT1 1 CZ |ALT1 1 NH1 |ALT1 1 HH11) -0.052 0.000 0.052 0.000 8.200 2 (ALT1 1 NE |ALT1 1 CZ |ALT1 1 NH2 |ALT1 1 HH21) 0.075 0.000 -0.075 0.000 8.200 2 (ALT1 1 NE |ALT1 1 CZ |ALT1 1 NH1 |ALT1 1 HH12) 179.997 180.000 0.003 0.000 8.200 2 (ALT1 1 NE |ALT1 1 CZ |ALT1 1 NH2 |ALT1 1 HH22) -179.982 -180.000 -0.018 0.000 8.200 2 (ALT1 1 HT2 |MAIN 1 N |MAIN 1 CA |MAIN 1 C ) -69.995 -60.000 9.995 0.080 0.600 3 (ALT1 1 HT1 |MAIN 1 N |MAIN 1 CA |MAIN 1 C ) 49.969 60.000 10.031 0.081 0.600 3 (ALT1 1 HT3 |MAIN 1 N |MAIN 1 CA |MAIN 1 C ) 170.006 180.000 9.994 0.080 0.600 3 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (MAIN 1 N |MAIN 1 CA |ALT2 1 CB |ALT2 1 CG ) 81.992 60.000 -21.992 0.949 1.600 3 (MAIN 1 CA |ALT2 1 CB |ALT2 1 CG |ALT2 1 CD ) -179.310 -180.000 -0.690 0.001 1.600 3 (ALT2 1 CB |ALT2 1 CG |ALT2 1 CD |ALT2 1 NE ) 55.698 60.000 4.302 0.040 1.600 3 (ALT2 1 CG |ALT2 1 CD |ALT2 1 NE |ALT2 1 CZ ) 82.371 60.000 -22.371 0.183 0.300 3 (ALT2 1 CD |ALT2 1 NE |ALT2 1 CZ |ALT2 1 NH1 ) 1.194 0.000 -1.194 0.007 8.200 2 (ALT2 1 NE |ALT2 1 CZ |ALT2 1 NH1 |ALT2 1 HH11) -0.052 0.000 0.052 0.000 8.200 2 (ALT2 1 NE |ALT2 1 CZ |ALT2 1 NH2 |ALT2 1 HH21) 0.075 0.000 -0.075 0.000 8.200 2 (ALT2 1 NE |ALT2 1 CZ |ALT2 1 NH1 |ALT2 1 HH12) 179.997 180.000 0.003 0.000 8.200 2 (ALT2 1 NE |ALT2 1 CZ |ALT2 1 NH2 |ALT2 1 HH22) -179.982 -180.000 -0.018 0.000 8.200 2 (ALT2 1 HT2 |MAIN 1 N |MAIN 1 CA |MAIN 1 C ) -69.995 -60.000 9.995 0.080 0.600 3 (ALT2 1 HT1 |MAIN 1 N |MAIN 1 CA |MAIN 1 C ) 49.969 60.000 10.031 0.081 0.600 3 (ALT2 1 HT3 |MAIN 1 N |MAIN 1 CA |MAIN 1 C ) 170.006 180.000 9.994 0.080 0.600 3 RMS deviation= 24.256 X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 893251 current use= 869607 X-PLOR: total CPU time= 0.1700 s X-PLOR: entry time at 10:27:19 04-Jun-04 X-PLOR: exit time at 10:27:19 04-Jun-04