XPLOR-NIH version 2.10-pre1 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-Mar-05 16:42:34 X-PLOR>REMARKS COORIOTEST X-PLOR>REMARKS TEST FOR COORDINATE I/O X-PLOR>REMARKS Axel Brunger, 19-FEB-84 X-PLOR> 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> 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>{ test reading sequence from coordinate file } X-PLOR>segment SEGMENT> name=M1 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> coordinates SEGMNT: sequence read from coordinate file COOR> natoms = 18 MAPIC: Atom numbers being modified COOR> end MAPIC: Atom numbers being modified CHAIN> end SEGMENT>end SEGMNT: 2 residues were inserted into segment "M1 " XPLOR: current counts (number in parenthesis is maximum) NATOM= 27(MAXA= 200) NBOND= 27(MAXB= 100) NTHETA= 39(MAXT= 100) NGRP= 9(MAXGRP= 100) NPHI= 20(MAXP= 100) NIMPHI= 7(MAXIMP= 100) NDON= 8(MAXPAD= 100) NACC= 3(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR>coor COOR>{ note that the following information is duplicated from above } COOR> natoms = 18 COOR> ARG N 26.52150 27.41672 -2.68671 M1 1 1.0 %READC-ERR: atom M1 20A PRO O not found in molecular structure X-PLOR> X-PLOR>write coordinates end REMARK FILENAME="OUTPUT" REMARK TOPH11-MACRO for protein sequence REMARK DATE:04-Mar-05 16:42:34 created by user: [unknown] ATOM 1 HT1 ARG 1 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 2 HT2 ARG 1 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 3 N ARG 1 26.521 27.417 -2.687 1.00 1.00 M1 ATOM 4 HT3 ARG 1 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 5 CA ARG 1 25.603 26.909 -1.661 1.00 0.00 M1 ATOM 6 CB ARG 1 24.610 25.885 -2.248 1.00 0.00 M1 ATOM 7 CG ARG 1 25.171 24.458 -2.379 1.00 0.00 M1 ATOM 8 CD ARG 1 24.124 23.541 -2.979 1.00 0.00 M1 ATOM 9 NE ARG 1 23.644 24.058 -4.269 1.00 0.00 M1 ATOM 10 HE ARG 1 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 11 CZ ARG 1 24.299 23.863 -5.432 1.00 0.00 M1 ATOM 12 NH1 ARG 1 25.434 23.152 -5.473 1.00 0.00 M1 ATOM 13 HH11 ARG 1 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 14 HH12 ARG 1 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 15 NH2 ARG 1 23.797 24.379 -6.539 1.00 0.00 M1 ATOM 16 HH21 ARG 1 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 17 HH22 ARG 1 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 18 C ARG 1 26.256 26.217 -0.466 1.00 0.00 M1 ATOM 19 O ARG 1 27.268 25.519 -0.612 1.00 0.00 M1 ATOM 20 N PRO 20A 25.669 26.420 0.698 1.00 5.00 M1 ATOM 21 CD PRO 20A 24.639 27.414 0.964 1.00 0.00 M1 ATOM 22 CA PRO 20A 26.191 25.807 1.926 1.00 0.00 M1 ATOM 23 CB PRO 20A 25.364 26.408 3.014 1.00 0.00 M1 ATOM 24 CG PRO 20A 24.531 27.554 2.480 1.00 0.00 M1 ATOM 25 C PRO 20A 26.248 24.283 1.838 1.00 0.00 M1 ATOM 26 OT1 PRO 20A 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 27 OT2 PRO 20A 9999.0009999.0009999.000 1.00 0.00 M1 END X-PLOR> X-PLOR> X-PLOR>{ now test the brookhaven format handling } X-PLOR>segment 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> coordinates SEGMNT: sequence read from coordinate file COOR>REMARK 1 COOR>REMARK 1 Reference 1 COOR>ATOM 1 N GLY 1 15.740 11.178 -11.733 1.00 0.10 MAPIC: Atom numbers being modified MAPIC: Atom numbers being modified CHAIN> end SEGMENT>end SEGMNT: 2 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 40(MAXA= 200) NBOND= 39(MAXB= 100) NTHETA= 56(MAXT= 100) NGRP= 13(MAXGRP= 100) NPHI= 27(MAXP= 100) NIMPHI= 10(MAXIMP= 100) NDON= 12(MAXPAD= 100) NACC= 6(MAXPAD= 100) NNB= 0(MAXNB= 0) X-PLOR> X-PLOR> X-PLOR>coor COOR>REMARK 1 COOR>REMARK 1 Reference 1 COOR>ATOM 1 N GLY 1 15.740 11.178 -11.733 1.00 0.10 COOR>ATOM 2 CA GLY 1 15.234 10.462 -10.556 1.00 0.20 %READC-ERR: atom 153 GLY O not found in molecular structure X-PLOR> X-PLOR>write coordinates selection=(segid " ") end SELRPN: 13 atoms have been selected out of 40 CWRITE: using atom subset. REMARK FILENAME="OUTPUT" REMARK 1 REMARK 1 Reference 1 REMARK DATE:04-Mar-05 16:42:34 created by user: [unknown] ATOM 28 HT1 GLY 1 9999.0009999.0009999.000 1.00 0.00 ATOM 29 HT2 GLY 1 9999.0009999.0009999.000 1.00 0.00 ATOM 30 N GLY 1 15.740 11.178 -11.733 1.00 0.10 ATOM 31 HT3 GLY 1 9999.0009999.0009999.000 1.00 0.00 ATOM 32 CA GLY 1 15.234 10.462 -10.556 1.00 0.20 ATOM 33 C GLY 1 16.284 9.483 -9.998 1.00 0.30 ATOM 34 O GLY 1 17.150 8.979 -10.709 1.00 0.40 ATOM 35 N GLY 153 -9.405 -7.453 0.638 1.00 0.50 ATOM 36 H GLY 153 9999.0009999.0009999.000 1.00 0.00 ATOM 37 CA GLY 153 -10.840 -7.513 0.940 1.00 0.60 ATOM 38 C GLY 153 -11.504 -8.675 0.176 1.00 0.70 ATOM 39 OT1 GLY 153 9999.0009999.0009999.000 1.00 0.00 ATOM 40 OT2 GLY 153 9999.0009999.0009999.000 1.00 0.00 END X-PLOR> X-PLOR>vector do ( resid="1000" ) ( resid 1 ) SELRPN: 26 atoms have been selected out of 40 X-PLOR>vector do ( resid="400A" ) ( resid 153 ) SELRPN: 6 atoms have been selected out of 40 X-PLOR> X-PLOR>write coordinates selection=( resid 1000 or resid 400A ) end SELRPN: 32 atoms have been selected out of 40 CWRITE: using atom subset. REMARK FILENAME="OUTPUT" REMARK 1 REMARK 1 Reference 1 REMARK DATE:04-Mar-05 16:42:34 created by user: [unknown] ATOM 1 HT1 ARG 1000 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 2 HT2 ARG 1000 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 3 N ARG 1000 26.521 27.417 -2.687 1.00 1.00 M1 ATOM 4 HT3 ARG 1000 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 5 CA ARG 1000 25.603 26.909 -1.661 1.00 0.00 M1 ATOM 6 CB ARG 1000 24.610 25.885 -2.248 1.00 0.00 M1 ATOM 7 CG ARG 1000 25.171 24.458 -2.379 1.00 0.00 M1 ATOM 8 CD ARG 1000 24.124 23.541 -2.979 1.00 0.00 M1 ATOM 9 NE ARG 1000 23.644 24.058 -4.269 1.00 0.00 M1 ATOM 10 HE ARG 1000 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 11 CZ ARG 1000 24.299 23.863 -5.432 1.00 0.00 M1 ATOM 12 NH1 ARG 1000 25.434 23.152 -5.473 1.00 0.00 M1 ATOM 13 HH11 ARG 1000 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 14 HH12 ARG 1000 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 15 NH2 ARG 1000 23.797 24.379 -6.539 1.00 0.00 M1 ATOM 16 HH21 ARG 1000 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 17 HH22 ARG 1000 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 18 C ARG 1000 26.256 26.217 -0.466 1.00 0.00 M1 ATOM 19 O ARG 1000 27.268 25.519 -0.612 1.00 0.00 M1 ATOM 28 HT1 GLY 1000 9999.0009999.0009999.000 1.00 0.00 ATOM 29 HT2 GLY 1000 9999.0009999.0009999.000 1.00 0.00 ATOM 30 N GLY 1000 15.740 11.178 -11.733 1.00 0.10 ATOM 31 HT3 GLY 1000 9999.0009999.0009999.000 1.00 0.00 ATOM 32 CA GLY 1000 15.234 10.462 -10.556 1.00 0.20 ATOM 33 C GLY 1000 16.284 9.483 -9.998 1.00 0.30 ATOM 34 O GLY 1000 17.150 8.979 -10.709 1.00 0.40 ATOM 35 N GLY 400A -9.405 -7.453 0.638 1.00 0.50 ATOM 36 H GLY 400A 9999.0009999.0009999.000 1.00 0.00 ATOM 37 CA GLY 400A -10.840 -7.513 0.940 1.00 0.60 ATOM 38 C GLY 400A -11.504 -8.675 0.176 1.00 0.70 ATOM 39 OT1 GLY 400A 9999.0009999.0009999.000 1.00 0.00 ATOM 40 OT2 GLY 400A 9999.0009999.0009999.000 1.00 0.00 END X-PLOR> X-PLOR> X-PLOR>coor COOR>REMARK 1 COOR>REMARK 1 Reference 1 COOR>ATOM 1 N GLY 1000 15.740 11.178 -11.733 1.00 0.10 COOR>ATOM 2 CA GLY 1000 15.234 10.462 -10.556 1.00 0.20 %READC-ERR: multiple coordinates for 7 atoms %READC-ERR: still 16 missing coordinates (in selected subset) X-PLOR> X-PLOR>vector do (segid="ABcd" ) ( resid 1000 ) SELRPN: 26 atoms have been selected out of 40 X-PLOR> X-PLOR>write coordinates end REMARK FILENAME="OUTPUT" REMARK 1 REMARK 1 Reference 1 REMARK DATE:04-Mar-05 16:42:34 created by user: [unknown] ATOM 1 HT1 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 2 HT2 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 3 N ARG 1000 26.521 27.417 -2.687 1.00 1.00 ABcd ATOM 4 HT3 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 5 CA ARG 1000 25.603 26.909 -1.661 1.00 0.00 ABcd ATOM 6 CB ARG 1000 24.610 25.885 -2.248 1.00 0.00 ABcd ATOM 7 CG ARG 1000 25.171 24.458 -2.379 1.00 0.00 ABcd ATOM 8 CD ARG 1000 24.124 23.541 -2.979 1.00 0.00 ABcd ATOM 9 NE ARG 1000 23.644 24.058 -4.269 1.00 0.00 ABcd ATOM 10 HE ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 11 CZ ARG 1000 24.299 23.863 -5.432 1.00 0.00 ABcd ATOM 12 NH1 ARG 1000 25.434 23.152 -5.473 1.00 0.00 ABcd ATOM 13 HH11 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 14 HH12 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 15 NH2 ARG 1000 23.797 24.379 -6.539 1.00 0.00 ABcd ATOM 16 HH21 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 17 HH22 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 18 C ARG 1000 26.256 26.217 -0.466 1.00 0.00 ABcd ATOM 19 O ARG 1000 27.268 25.519 -0.612 1.00 0.00 ABcd ATOM 20 N PRO 20A 25.669 26.420 0.698 1.00 5.00 M1 ATOM 21 CD PRO 20A 24.639 27.414 0.964 1.00 0.00 M1 ATOM 22 CA PRO 20A 26.191 25.807 1.926 1.00 0.00 M1 ATOM 23 CB PRO 20A 25.364 26.408 3.014 1.00 0.00 M1 ATOM 24 CG PRO 20A 24.531 27.554 2.480 1.00 0.00 M1 ATOM 25 C PRO 20A 26.248 24.283 1.838 1.00 0.00 M1 ATOM 26 OT1 PRO 20A 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 27 OT2 PRO 20A 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 28 HT1 GLY 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 29 HT2 GLY 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 30 N GLY 1000 15.740 11.178 -11.733 1.00 0.10 ABcd ATOM 31 HT3 GLY 1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 32 CA GLY 1000 15.234 10.462 -10.556 1.00 0.20 ABcd ATOM 33 C GLY 1000 16.284 9.483 -9.998 1.00 0.30 ABcd ATOM 34 O GLY 1000 17.150 8.979 -10.709 1.00 0.40 ABcd ATOM 35 N GLY 400A -9.405 -7.453 0.638 1.00 0.50 ATOM 36 H GLY 400A 9999.0009999.0009999.000 1.00 0.00 ATOM 37 CA GLY 400A -10.840 -7.513 0.940 1.00 0.60 ATOM 38 C GLY 400A -11.504 -8.675 0.176 1.00 0.70 ATOM 39 OT1 GLY 400A 9999.0009999.0009999.000 1.00 0.00 ATOM 40 OT2 GLY 400A 9999.0009999.0009999.000 1.00 0.00 END X-PLOR> X-PLOR>vector do (chemical=segid) ( all ) SELRPN: 40 atoms have been selected out of 40 X-PLOR> X-PLOR>write coordinates format=pdbatom end ATOM 1 HT1 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 2 HT2 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 3 N ARG A1000 26.521 27.417 -2.687 1.00 1.00 ABcd ATOM 4 HT3 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 5 CA ARG A1000 25.603 26.909 -1.661 1.00 0.00 ABcd ATOM 6 CB ARG A1000 24.610 25.885 -2.248 1.00 0.00 ABcd ATOM 7 CG ARG A1000 25.171 24.458 -2.379 1.00 0.00 ABcd ATOM 8 CD ARG A1000 24.124 23.541 -2.979 1.00 0.00 ABcd ATOM 9 NE ARG A1000 23.644 24.058 -4.269 1.00 0.00 ABcd ATOM 10 HE ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 11 CZ ARG A1000 24.299 23.863 -5.432 1.00 0.00 ABcd ATOM 12 NH1 ARG A1000 25.434 23.152 -5.473 1.00 0.00 ABcd ATOM 13 HH11 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 14 HH12 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 15 NH2 ARG A1000 23.797 24.379 -6.539 1.00 0.00 ABcd ATOM 16 HH21 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 17 HH22 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 18 C ARG A1000 26.256 26.217 -0.466 1.00 0.00 ABcd ATOM 19 O ARG A1000 27.268 25.519 -0.612 1.00 0.00 ABcd ATOM 20 N PRO M 20A 25.669 26.420 0.698 1.00 5.00 M1 ATOM 21 CD PRO M 20A 24.639 27.414 0.964 1.00 0.00 M1 ATOM 22 CA PRO M 20A 26.191 25.807 1.926 1.00 0.00 M1 ATOM 23 CB PRO M 20A 25.364 26.408 3.014 1.00 0.00 M1 ATOM 24 CG PRO M 20A 24.531 27.554 2.480 1.00 0.00 M1 ATOM 25 C PRO M 20A 26.248 24.283 1.838 1.00 0.00 M1 ATOM 26 OT1 PRO M 20A 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 27 OT2 PRO M 20A 9999.0009999.0009999.000 1.00 0.00 M1 ATOM 28 HT1 GLY A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 29 HT2 GLY A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 30 N GLY A1000 15.740 11.178 -11.733 1.00 0.10 ABcd ATOM 31 HT3 GLY A1000 9999.0009999.0009999.000 1.00 0.00 ABcd ATOM 32 CA GLY A1000 15.234 10.462 -10.556 1.00 0.20 ABcd ATOM 33 C GLY A1000 16.284 9.483 -9.998 1.00 0.30 ABcd ATOM 34 O GLY A1000 17.150 8.979 -10.709 1.00 0.40 ABcd ATOM 35 N GLY 400A -9.405 -7.453 0.638 1.00 0.50 ATOM 36 H GLY 400A 9999.0009999.0009999.000 1.00 0.00 ATOM 37 CA GLY 400A -10.840 -7.513 0.940 1.00 0.60 ATOM 38 C GLY 400A -11.504 -8.675 0.176 1.00 0.70 ATOM 39 OT1 GLY 400A 9999.0009999.0009999.000 1.00 0.00 ATOM 40 OT2 GLY 400A 9999.0009999.0009999.000 1.00 0.00 X-PLOR> X-PLOR>write coordinates format=pdbhetatm end HETATM 1 HT1 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 2 HT2 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 3 N ARG A1000 26.521 27.417 -2.687 1.00 1.00 ABcd HETATM 4 HT3 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 5 CA ARG A1000 25.603 26.909 -1.661 1.00 0.00 ABcd HETATM 6 CB ARG A1000 24.610 25.885 -2.248 1.00 0.00 ABcd HETATM 7 CG ARG A1000 25.171 24.458 -2.379 1.00 0.00 ABcd HETATM 8 CD ARG A1000 24.124 23.541 -2.979 1.00 0.00 ABcd HETATM 9 NE ARG A1000 23.644 24.058 -4.269 1.00 0.00 ABcd HETATM 10 HE ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 11 CZ ARG A1000 24.299 23.863 -5.432 1.00 0.00 ABcd HETATM 12 NH1 ARG A1000 25.434 23.152 -5.473 1.00 0.00 ABcd HETATM 13 HH11 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 14 HH12 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 15 NH2 ARG A1000 23.797 24.379 -6.539 1.00 0.00 ABcd HETATM 16 HH21 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 17 HH22 ARG A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 18 C ARG A1000 26.256 26.217 -0.466 1.00 0.00 ABcd HETATM 19 O ARG A1000 27.268 25.519 -0.612 1.00 0.00 ABcd HETATM 20 N PRO M 20A 25.669 26.420 0.698 1.00 5.00 M1 HETATM 21 CD PRO M 20A 24.639 27.414 0.964 1.00 0.00 M1 HETATM 22 CA PRO M 20A 26.191 25.807 1.926 1.00 0.00 M1 HETATM 23 CB PRO M 20A 25.364 26.408 3.014 1.00 0.00 M1 HETATM 24 CG PRO M 20A 24.531 27.554 2.480 1.00 0.00 M1 HETATM 25 C PRO M 20A 26.248 24.283 1.838 1.00 0.00 M1 HETATM 26 OT1 PRO M 20A 9999.0009999.0009999.000 1.00 0.00 M1 HETATM 27 OT2 PRO M 20A 9999.0009999.0009999.000 1.00 0.00 M1 HETATM 28 HT1 GLY A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 29 HT2 GLY A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 30 N GLY A1000 15.740 11.178 -11.733 1.00 0.10 ABcd HETATM 31 HT3 GLY A1000 9999.0009999.0009999.000 1.00 0.00 ABcd HETATM 32 CA GLY A1000 15.234 10.462 -10.556 1.00 0.20 ABcd HETATM 33 C GLY A1000 16.284 9.483 -9.998 1.00 0.30 ABcd HETATM 34 O GLY A1000 17.150 8.979 -10.709 1.00 0.40 ABcd HETATM 35 N GLY 400A -9.405 -7.453 0.638 1.00 0.50 HETATM 36 H GLY 400A 9999.0009999.0009999.000 1.00 0.00 HETATM 37 CA GLY 400A -10.840 -7.513 0.940 1.00 0.60 HETATM 38 C GLY 400A -11.504 -8.675 0.176 1.00 0.70 HETATM 39 OT1 GLY 400A 9999.0009999.0009999.000 1.00 0.00 HETATM 40 OT2 GLY 400A 9999.0009999.0009999.000 1.00 0.00 X-PLOR> X-PLOR>write coordinates output=out.pdb end ASSFIL: file out.pdb opened. X-PLOR> X-PLOR>!this tests the version numbering scheme X-PLOR>write coordinates output=out.pdb end ASSFIL: file out.pdb opened. X-PLOR> X-PLOR>coor @out.pdb_1 ASSFIL: file out.pdb_1 opened. COOR>REMARK FILENAME="out.pdb" COOR>REMARK 1 COOR>REMARK 1 Reference 1 COOR>REMARK DATE:04-Mar-05 16:42:34 created by user: [unknown] COOR>ATOM 1 HT1 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd COOR>ATOM 2 HT2 ARG 1000 9999.0009999.0009999.000 1.00 0.00 ABcd %READC-ERR: multiple coordinates for 24 atoms %READC-ERR: still 16 missing coordinates (in selected subset) X-PLOR> X-PLOR>stop HEAP: maximum use= 1132978 current use= 1108047 X-PLOR: total CPU time= 0.1800 s X-PLOR: entry time at 16:42:34 04-Mar-05 X-PLOR: exit time at 16:42:34 04-Mar-05