C C MOLREP molecular replacement program C Copyright (C) 1999-2006 Alexei Vagin C C This code is distributed under the terms and conditions of the C CCP4 Program Suite Licence Agreement as a CCP4 Application. C A copy of the CCP4 licence can be obtained by writing to the C CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. C COMMON/CRD2INF/ CR2_CELL,CR2_SCALE,CR2_U,CR2_NSPGR,CR2_SETT * ,CR2_ORT_TO_FRAC,CR2_FRAC_TO_ORT * ,CR2_M_NCS,CR2_V_NCS * ,CR2_CF1,CR2_CF2,CR2_TOV * ,CR2_NSYM,CR2_NCS,CR2_MULT_FLAG,CR2_MODEL,CR2_ISYMOP * ,CR2_CD_PDB,CR2_NAME_PDB,CR2_DATE_PDB,CR2_TITLE * ,CR2_RESL_PDB,CR2_RFAC_PDB * ,CR2_SYMOP,CR2_SPGR,CR2_PDB_REC * ,CR2_FLAG_HA,CR2_TIME REAL CR2_CELL(6) REAL CR2_SCALE(3,3) REAL CR2_U(3) REAL CR2_ORT_TO_FRAC(3,3) REAL CR2_FRAC_TO_ORT(3,3) REAL CR2_M_NCS(3,3) REAL CR2_V_NCS(3) REAL CR2_CF1,CR2_CF2,CR2_TOV INTEGER*4 CR2_NSPGR INTEGER*4 CR2_SETT INTEGER*4 CR2_NSYM INTEGER*4 CR2_NCS INTEGER*4 CR2_MULT_FLAG INTEGER*4 CR2_MODEL INTEGER*4 CR2_ISYMOP CHARACTER CR2_CD_PDB*4 CHARACTER CR2_NAME_PDB*40 CHARACTER CR2_DATE_PDB*9 CHARACTER CR2_TITLE*80 CHARACTER CR2_RESL_PDB*40 CHARACTER CR2_RFAC_PDB*40 CHARACTER CR2_SYMOP*24 CHARACTER CR2_SPGR*24 CHARACTER CR2_PDB_REC*6 CHARACTER CR2_FLAG_HA*1 CHARACTER CR2_TIME*20 C --------------------------- C CR2_CELL(6) - Unit cell parameters C CR2_SCALE(3,3) - Matrix_PDB SCALE: from ort. of data entry to fract. C CR2_U(3) - Vector_PDB U C CR2_ORT_TO_FRAC(3,3)- C CR2_FRAC_TO_ORT(3,3)- C CR2_M_NCS(3,3) - C CR2_V_NCS(3) - C CR2_NSPGR - Space group number C CR2_SETT - Setting number C CR2_NSYM - C CR2_NCS - C CR2_ISYMOP - C CR2_MULT_FLAG - C CR2_CD_PDB - PDB code C CR2_NAME_PDB - PDB name C CR2_DATE_PDB - PDB creating date C CR2_TITLE - PDB compaund C CR2_RESL_PDB - C CR2_RFAC_PDB - C CR2_MODEL - C CR2_SYMOP - C CR2_SPGR - PDB symbilic name of space group C CR2_PDB_REC - PDB name of record C CR2_FLAG_HA - C CR2_TIME - C -------------- COMMON /CRD2ATM/ CR2_XYZ,CR2_CSD,CR2_BISO,CR2_BSD,CR2_ANIS * ,CR2_ASD,CR2_OCC,CR2_OSD,CR2_UDATA * ,CR2_MULT_FACTOR,CR2_SURF * ,CR2_IATOM,CR2_IRES,CR2_IATOLD,CR2_IGROUP * ,CR2_ANAME,CR2_ASYMB,CR2_ATYPE,CR2_ALT,CR2_CORR * ,CR2_BTYPE,CR2_RNAME,CR2_PNUM * ,CR2_RTYPE,CR2_TERM,CR2_CHAIN,CR2_GROUP * ,CR2_FSC,CR2_FSA,CR2_FLAG_USER,CR2_SEG,CR2_LINE * ,CR2_LINE2 REAL CR2_XYZ(3) REAL CR2_CSD(3) REAL CR2_BISO REAL CR2_BSD REAL CR2_ANIS(6) REAL CR2_ASD (6) REAL CR2_OCC,CR2_SURF REAL CR2_OSD REAL CR2_UDATA(6) INTEGER*4 CR2_MULT_FACTOR INTEGER*4 CR2_IATOM INTEGER*4 CR2_IRES INTEGER*4 CR2_IATOLD INTEGER*4 CR2_IGROUP CHARACTER CR2_ANAME*4 CHARACTER CR2_ASYMB*4 CHARACTER CR2_ATYPE*1 CHARACTER CR2_ALT*1 CHARACTER CR2_CORR*1 CHARACTER CR2_BTYPE*1 CHARACTER CR2_RNAME*3 CHARACTER CR2_PNUM*7 CHARACTER CR2_RTYPE*16 CHARACTER CR2_CHAIN*2 CHARACTER CR2_GROUP*4 CHARACTER CR2_TERM*8 CHARACTER CR2_FSC*1 CHARACTER CR2_FSA*1 CHARACTER CR2_FLAG_USER*1 CHARACTER CR2_SEG*4 CHARACTER CR2_LINE*256 CHARACTER CR2_LINE2*256 C --------------------------------------- C CR2_XYZ - coordinates. C CR2_CSD - sd of coords. C CR2_BISO - iso.temp.factor C CR2_BSD - sd iso.temp.factor C CR2_ANIS - aniso.temp.factor C CR2_ASD - sd aniso C CR2_OCC - occupancy. C CR2_OSD - sd occupancy. C CR2_MULT_FACTOR - 1, 2=1/2, 3=1/3, 4=1/4, 6=1/6, 8=1/8, 12=1/12 C CR2_IATOM - global serial number of atom in structure. C CR2_IRES - serial number of each residue in chain C CR2_IATOLD - serial number of atom in the file. C CR2_IGROUP - serial number of group started from 1. C CR2_ANAME - atom's name - 4 chars. C CR2_ASYMB - atom's symbol - 4 chars. / for SF / C CR2_ATYPE - atom's type: "M" missing,"R" rebuild,"D" dummy, "U" unknown. C CR2_ALT - ID of alternative position. C CR2_CORR - ID of correlated alt. positions. C CR2_BTYPE - "I" or "." - iso,"A" - aniso,"O" - overal. C CR2_RNAME - 3 letters code of residue. C CR2_PNUM - chainID + residue's number + insertion code. C CR2_RTYPE - type of residue: "pept","DNA","RNA,"solv",... C CR2_TERM - type of terminus of chain: "NH3", "COO", ... C CR2_CHAIN - name of chain C CR2_GROUP - name of group C CR2_FSC - flag of coord's sigma C CR2_FSA - flag of aniso's sigma C CR2_FLAG_USER - C CR2_LINE - C --CR3-- C ------------------------------------------------------------ COMMON/CRD3INF/ CR3_CELL,CR3_SCALE,CR3_U,CR3_NSPGR,CR3_SETT * ,CR3_ORT_TO_FRAC,CR3_FRAC_TO_ORT * ,CR3_M_NCS,CR3_V_NCS * ,CR3_CF1,CR3_CF2,CR3_TOV * ,CR3_NSYM,CR3_NCS,CR3_MULT_FLAG,CR3_MODEL,CR3_ISYMOP * ,CR3_CD_PDB,CR3_NAME_PDB,CR3_DATE_PDB,CR3_TITLE * ,CR3_RESL_PDB,CR3_RFAC_PDB * ,CR3_SYMOP,CR3_SPGR,CR3_PDB_REC * ,CR3_FLAG_HA,CR3_TIME REAL CR3_CELL(6) REAL CR3_SCALE(3,3) REAL CR3_U(3) REAL CR3_ORT_TO_FRAC(3,3) REAL CR3_FRAC_TO_ORT(3,3) REAL CR3_M_NCS(3,3) REAL CR3_V_NCS(3) REAL CR3_CF1,CR3_CF2,CR3_TOV INTEGER*4 CR3_NSPGR INTEGER*4 CR3_SETT INTEGER*4 CR3_NSYM INTEGER*4 CR3_NCS INTEGER*4 CR3_MULT_FLAG INTEGER*4 CR3_MODEL INTEGER*4 CR3_ISYMOP CHARACTER CR3_CD_PDB*4 CHARACTER CR3_NAME_PDB*40 CHARACTER CR3_DATE_PDB*9 CHARACTER CR3_TITLE*80 CHARACTER CR3_RESL_PDB*40 CHARACTER CR3_RFAC_PDB*40 CHARACTER CR3_SYMOP*24 CHARACTER CR3_SPGR*24 CHARACTER CR3_PDB_REC*6 CHARACTER CR3_FLAG_HA*1 CHARACTER CR3_TIME*20 C --------------------------- C CR3_CELL(6) - Unit cell parameters C CR3_SCALE(3,3) - Matrix_PDB SCALE: from ort. of data entry to fract. C CR3_U(3) - Vector_PDB U C CR3_ORT_TO_FRAC(3,3)- C CR3_FRAC_TO_ORT(3,3)- C CR3_M_NCS(3,3) - C CR3_V_NCS(3) - C CR3_NSPGR - Space group number C CR3_SETT - Setting number C CR3_NSYM - C CR3_NCS - C CR3_ISYMOP - C CR3_MULT_FLAG - C CR3_CD_PDB - PDB code C CR3_NAME_PDB - PDB name C CR3_DATE_PDB - PDB creating date C CR3_TITLE - PDB compaund C CR3_RESL_PDB - C CR3_RFAC_PDB - C CR3_MODEL - C CR3_SYMOP - C CR3_SPGR - PDB symbilic name of space group C CR3_PDB_REC - PDB name of record C CR3_FLAG_HA - C CR3_TIME - C -------------- COMMON /CRD3ATM/ CR3_XYZ,CR3_CSD,CR3_BISO,CR3_BSD,CR3_ANIS * ,CR3_ASD,CR3_OCC,CR3_OSD,CR3_UDATA * ,CR3_MULT_FACTOR,CR3_SURF * ,CR3_IATOM,CR3_IRES,CR3_IATOLD,CR3_IGROUP * ,CR3_ANAME,CR3_ASYMB,CR3_ATYPE,CR3_ALT,CR3_CORR * ,CR3_BTYPE,CR3_RNAME,CR3_PNUM * ,CR3_RTYPE,CR3_TERM,CR3_CHAIN,CR3_GROUP * ,CR3_FSC,CR3_FSA,CR3_FLAG_USER,CR3_SEG,CR3_LINE * ,CR3_LINE2 REAL CR3_XYZ(3) REAL CR3_CSD(3) REAL CR3_BISO REAL CR3_BSD REAL CR3_ANIS(6) REAL CR3_ASD (6) REAL CR3_OCC,CR3_SURF REAL CR3_OSD REAL CR3_UDATA(6) INTEGER*4 CR3_MULT_FACTOR INTEGER*4 CR3_IATOM INTEGER*4 CR3_IRES INTEGER*4 CR3_IATOLD INTEGER*4 CR3_IGROUP CHARACTER CR3_ANAME*4 CHARACTER CR3_ASYMB*4 CHARACTER CR3_ATYPE*1 CHARACTER CR3_ALT*1 CHARACTER CR3_CORR*1 CHARACTER CR3_BTYPE*1 CHARACTER CR3_RNAME*3 CHARACTER CR3_PNUM*7 CHARACTER CR3_RTYPE*16 CHARACTER CR3_CHAIN*2 CHARACTER CR3_GROUP*4 CHARACTER CR3_TERM*8 CHARACTER CR3_FSC*1 CHARACTER CR3_FSA*1 CHARACTER CR3_FLAG_USER*1 CHARACTER CR3_SEG*4 CHARACTER CR3_LINE*80 CHARACTER CR3_LINE2*80 C --------------------------------------- C CR3_XYZ - coordinates. C CR3_CSD - sd of coords. C CR3_BISO - iso.temp.factor C CR3_BSD - sd iso.temp.factor C CR3_ANIS - aniso.temp.factor C CR3_ASD - sd aniso C CR3_OCC - occupancy. C CR3_OSD - sd occupancy. C CR3_MULT_FACTOR - 1, 2=1/2, 3=1/3, 4=1/4, 6=1/6, 8=1/8, 12=1/12 C CR3_IATOM - global serial number of atom in structure. C CR3_IRES - serial number of each residue in chain C CR3_IATOLD - serial number of atom in the file. C CR3_IGROUP - serial number of group started from 1. C CR3_ANAME - atom's name - 4 chars. C CR3_ASYMB - atom's symbol - 4 chars. / for SF / C CR3_ATYPE - atom's type: "M" missing,"R" rebuild,"D" dummy, "U" unknown. C CR3_ALT - ID of alternative position. C CR3_CORR - ID of correlated alt. positions. C CR3_BTYPE - "I" or "." - iso,"A" - aniso,"O" - overal. C CR3_RNAME - 3 letters code of residue. C CR3_PNUM - chainID + residue's number + insertion code. C CR3_RTYPE - type of residue: "pept","DNA","RNA,"solv",... C CR3_TERM - type of terminus of chain: "NH3", "COO", ... C CR3_CHAIN - name of chain C CR3_GROUP - name of group C CR3_FSC - flag of coord's sigma C CR3_FSA - flag of aniso's sigma C CR3_FLAG_USER - C CR3_LINE - C ------------------------------------------