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GLYLIB
0.3.0b
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GLYLIB
0.3.0b
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00001 /************************** pdb_def() ******************************/ 00002 /* This is part of the program's initialization. It assigns rule values to 00003 * the data structures for line formats. In other words, it tells the program 00004 * what class each line type is, how many fields the line has, how long each 00005 * field is and what type of data exists in that field. 00006 * 00007 * Data Format : 00008 * 00009 * Record name : pdb_a[ta].b[tb].typ = "Name", e.g., "ATOM" 00010 * 00011 * Number of fields : pdb_a[ta].b[tb].f = # of fields 00012 * 00013 * NOTE: This program differs from the pdb manual in that each space 00014 * in the 80-character width is given a field designation. In the 00015 * manual, some space numbers are assigned to a field. They are here. 00016 * 00017 * Number of characters each field : 00018 * pdb_a[ta].b[tb].c[Fn] = # of characters in field Fn 00019 * 00020 * Data type each field : 00021 * pdb_a[ta].b[tb].t[Fn] = data type for of characters in field Fn 00022 * 00023 * N/A in any comment means this field is not assigned in the pdb rule 00024 * set and should be entered as empty spaces in the file. 00025 * 00026 * IN OUTPUT 00027 * line numbers and field numbers start counting at 1 (for human ease) 00028 * SO.... add '1' to field numbers as listed below to translate 00029 * 00030 * Author: Lachele Foley 00031 */ 00032 #include <load_pdb.h> 00033 //#include "../inc/load_pdb.h" 00034 void pdb_def(){ 00035 /* Class for this set of Records : Once Only -- Class 0 00036 * Class 0 records should occur, at most, once in any pdb file */ 00037 /* RECORD Name : CRYST1 */ 00038 strcpy(pdb_a[0].b[0].typ,"CRYST1"); /* */ 00039 pdb_a[0].b[0].f = 11; /* */ 00040 pdb_a[0].b[0].c[0] = 6; /* RECORD NAME */ 00041 pdb_a[0].b[0].c[1] = 9; /* a */ 00042 pdb_a[0].b[0].c[2] = 9; /* b */ 00043 pdb_a[0].b[0].c[3] = 9; /* c */ 00044 pdb_a[0].b[0].c[4] = 7; /* alpha */ 00045 pdb_a[0].b[0].c[5] = 7; /* beta */ 00046 pdb_a[0].b[0].c[6] = 7; /* gamma */ 00047 pdb_a[0].b[0].c[7] = 1; /* N/A */ 00048 pdb_a[0].b[0].c[8] = 11; /* sGroup */ 00049 pdb_a[0].b[0].c[9] = 4; /* z */ 00050 pdb_a[0].b[0].c[10] = 10; /* N/A */ 00051 pdb_a[0].b[0].t[0] = 's'; /* RECORD NAME */ 00052 pdb_a[0].b[0].t[1] = 'f'; /* a */ 00053 pdb_a[0].b[0].t[2] = 'f'; /* b */ 00054 pdb_a[0].b[0].t[3] = 'f'; /* c */ 00055 pdb_a[0].b[0].t[4] = 'f'; /* alpha */ 00056 pdb_a[0].b[0].t[5] = 'f'; /* beta */ 00057 pdb_a[0].b[0].t[6] = 'f'; /* gamma */ 00058 pdb_a[0].b[0].t[7] = 's'; /* N/A */ 00059 pdb_a[0].b[0].t[8] = 's'; /* sGroup */ 00060 pdb_a[0].b[0].t[9] = 'i'; /* z */ 00061 pdb_a[0].b[0].t[10] = 's'; /* N/A */ 00062 /* RECORD Name : END */ 00063 strcpy(pdb_a[0].b[1].typ,"END"); /* */ 00064 pdb_a[0].b[1].f = 2; /* */ 00065 pdb_a[0].b[1].c[0] = 6; /* RECORD NAME */ 00066 pdb_a[0].b[1].c[1] = 74; /* N/A */ 00067 pdb_a[0].b[1].t[0] = 's'; /* RECORD NAME */ 00068 pdb_a[0].b[1].t[1] = 's'; /* N/A */ 00069 /* RECORD Name : HEADER */ 00070 strcpy(pdb_a[0].b[2].typ,"HEADER"); /* */ 00071 pdb_a[0].b[2].f = 7; /* */ 00072 pdb_a[0].b[2].c[0] = 6; /* RECORD NAME */ 00073 pdb_a[0].b[2].c[1] = 4; /* N/A */ 00074 pdb_a[0].b[2].c[2] = 40; /* classification */ 00075 pdb_a[0].b[2].c[3] = 9; /* depDate */ 00076 pdb_a[0].b[2].c[4] = 3; /* N/A */ 00077 pdb_a[0].b[2].c[5] = 4; /* idCode */ 00078 pdb_a[0].b[2].c[6] = 14; /* N/A */ 00079 pdb_a[0].b[2].t[0] = 's'; /* RECORD NAME */ 00080 pdb_a[0].b[2].t[1] = 's'; /* N/A */ 00081 pdb_a[0].b[2].t[2] = 's'; /* classification */ 00082 pdb_a[0].b[2].t[3] = 's'; /* depDate */ 00083 pdb_a[0].b[2].t[4] = 's'; /* N/A */ 00084 pdb_a[0].b[2].t[5] = 's'; /* idCode */ 00085 pdb_a[0].b[2].t[6] = 's'; /* N/A */ 00086 /* RECORD Name : MASTER */ 00087 strcpy(pdb_a[0].b[3].typ,"MASTER"); /* */ 00088 pdb_a[0].b[3].f = 15; /* */ 00089 pdb_a[0].b[3].c[0] = 6; /* RECORD NAME */ 00090 pdb_a[0].b[3].c[1] = 4; /* N/A */ 00091 pdb_a[0].b[3].c[2] = 5; /* numRemark */ 00092 pdb_a[0].b[3].c[3] = 5; /* 0 */ 00093 pdb_a[0].b[3].c[4] = 5; /* numHet */ 00094 pdb_a[0].b[3].c[5] = 5; /* numHelix */ 00095 pdb_a[0].b[3].c[6] = 5; /* numSheet */ 00096 pdb_a[0].b[3].c[7] = 5; /* numTurn */ 00097 pdb_a[0].b[3].c[8] = 5; /* numSite */ 00098 pdb_a[0].b[3].c[9] = 5; /* numXform */ 00099 pdb_a[0].b[3].c[10] = 5; /* numCoord */ 00100 pdb_a[0].b[3].c[11] = 5; /* numTer */ 00101 pdb_a[0].b[3].c[12] = 5; /* numConect */ 00102 pdb_a[0].b[3].c[13] = 5; /* numSeq */ 00103 pdb_a[0].b[3].c[14] = 10; /* N/A */ 00104 pdb_a[0].b[3].t[0] = 's'; /* RECORD NAME */ 00105 pdb_a[0].b[3].t[1] = 's'; /* N/A */ 00106 pdb_a[0].b[3].t[2] = 'i'; /* numRemark */ 00107 pdb_a[0].b[3].t[3] = 'i'; /* 0 */ 00108 pdb_a[0].b[3].t[4] = 'i'; /* numHet */ 00109 pdb_a[0].b[3].t[5] = 'i'; /* numHelix */ 00110 pdb_a[0].b[3].t[6] = 'i'; /* numSheet */ 00111 pdb_a[0].b[3].t[7] = 'i'; /* numTurn */ 00112 pdb_a[0].b[3].t[8] = 'i'; /* numSite */ 00113 pdb_a[0].b[3].t[9] = 'i'; /* numXform */ 00114 pdb_a[0].b[3].t[10] = 'i'; /* numCoord */ 00115 pdb_a[0].b[3].t[11] = 'i'; /* numTer */ 00116 pdb_a[0].b[3].t[12] = 'i'; /* numConect */ 00117 pdb_a[0].b[3].t[13] = 'i'; /* numSeq */ 00118 pdb_a[0].b[3].t[14] = 's'; /* N/A */ 00119 /* RECORD Name : ORIGXn */ 00120 strcpy(pdb_a[0].b[4].typ,"ORIGXn"); /* */ 00121 pdb_a[0].b[4].f = 2; /* */ 00122 pdb_a[0].b[4].c[0] = 6; /* RECORD NAME */ 00123 pdb_a[0].b[4].c[1] = 74; /* RECORD Text */ 00124 pdb_a[0].b[4].t[0] = 's'; /* RECORD NAME */ 00125 pdb_a[0].b[4].t[1] = 's'; /* RECORD NAME */ 00126 /* RECORD Name : SCALEn */ 00127 strcpy(pdb_a[0].b[5].typ,"SCALEn"); /* */ 00128 pdb_a[0].b[5].f = 2; /* */ 00129 pdb_a[0].b[5].c[0] = 6; /* RECORD NAME */ 00130 pdb_a[0].b[5].c[1] = 74; /* RECORD Text */ 00131 pdb_a[0].b[5].t[0] = 's'; /* RECORD NAME */ 00132 pdb_a[0].b[5].t[1] = 's'; /* RECORD NAME */ 00133 /* Class 1: Once - many line : */ 00134 /* RECORD Name : AUTHOR */ 00135 strcpy(pdb_a[1].b[0].typ,"AUTHOR"); /* */ 00136 pdb_a[1].b[0].f = 2; /* */ 00137 pdb_a[1].b[0].c[0] = 6; /* RECORD NAME */ 00138 pdb_a[1].b[0].c[1] = 74; /* RECORD Text */ 00139 pdb_a[1].b[0].t[0] = 's'; /* RECORD NAME */ 00140 pdb_a[1].b[0].t[1] = 's'; /* RECORD NAME */ 00141 /* RECORD Name : CAVEAT */ 00142 strcpy(pdb_a[1].b[1].typ,"CAVEAT"); /* */ 00143 pdb_a[1].b[1].f = 2; /* */ 00144 pdb_a[1].b[1].c[0] = 6; /* RECORD NAME */ 00145 pdb_a[1].b[1].c[1] = 74; /* RECORD Text */ 00146 pdb_a[1].b[1].t[0] = 's'; /* RECORD NAME */ 00147 pdb_a[1].b[1].t[1] = 's'; /* RECORD NAME */ 00148 /* RECORD Name : COMPND */ 00149 strcpy(pdb_a[1].b[2].typ,"COMPND"); /* */ 00150 pdb_a[1].b[2].f = 2; /* */ 00151 pdb_a[1].b[2].c[0] = 6; /* RECORD NAME */ 00152 pdb_a[1].b[2].c[1] = 74; /* RECORD Text */ 00153 pdb_a[1].b[2].t[0] = 's'; /* RECORD NAME */ 00154 pdb_a[1].b[2].t[1] = 's'; /* RECORD NAME */ 00155 /* RECORD Name : EXPDTA */ 00156 strcpy(pdb_a[1].b[3].typ,"EXPDTA"); /* */ 00157 pdb_a[1].b[3].f = 2; /* */ 00158 pdb_a[1].b[3].c[0] = 6; /* RECORD NAME */ 00159 pdb_a[1].b[3].c[1] = 74; /* RECORD Text */ 00160 pdb_a[1].b[3].t[0] = 's'; /* RECORD NAME */ 00161 pdb_a[1].b[3].t[1] = 's'; /* RECORD NAME */ 00162 /* RECORD Name : KEYWDS */ 00163 strcpy(pdb_a[1].b[4].typ,"KEYWDS"); /* */ 00164 pdb_a[1].b[4].f = 2; /* */ 00165 pdb_a[1].b[4].c[0] = 6; /* RECORD NAME */ 00166 pdb_a[1].b[4].c[1] = 74; /* RECORD Text */ 00167 pdb_a[1].b[4].t[0] = 's'; /* RECORD NAME */ 00168 pdb_a[1].b[4].t[1] = 's'; /* RECORD NAME */ 00169 /* RECORD Name : OBSLTE */ 00170 strcpy(pdb_a[1].b[5].typ,"OBSLTE"); /* */ 00171 pdb_a[1].b[5].f = 2; /* */ 00172 pdb_a[1].b[5].c[0] = 6; /* RECORD NAME */ 00173 pdb_a[1].b[5].c[1] = 74; /* RECORD Text */ 00174 pdb_a[1].b[5].t[0] = 's'; /* RECORD NAME */ 00175 pdb_a[1].b[5].t[1] = 's'; /* RECORD NAME */ 00176 /* RECORD Name : SOURCE */ 00177 strcpy(pdb_a[1].b[6].typ,"SOURCE"); /* */ 00178 pdb_a[1].b[6].f = 2; /* */ 00179 pdb_a[1].b[6].c[0] = 6; /* RECORD NAME */ 00180 pdb_a[1].b[6].c[1] = 74; /* RECORD Text */ 00181 pdb_a[1].b[6].t[0] = 's'; /* RECORD NAME */ 00182 pdb_a[1].b[6].t[1] = 's'; /* RECORD NAME */ 00183 /* RECORD Name : SPRSDE */ 00184 strcpy(pdb_a[1].b[7].typ,"SPRSDE"); /* */ 00185 pdb_a[1].b[7].f = 2; /* */ 00186 pdb_a[1].b[7].c[0] = 6; /* RECORD NAME */ 00187 pdb_a[1].b[7].c[1] = 74; /* RECORD Text */ 00188 pdb_a[1].b[7].t[0] = 's'; /* RECORD NAME */ 00189 pdb_a[1].b[7].t[1] = 's'; /* RECORD NAME */ 00190 /* RECORD Name : TITLE */ 00191 strcpy(pdb_a[1].b[8].typ,"TITLE"); /* */ 00192 pdb_a[1].b[8].f = 5; /* */ 00193 pdb_a[1].b[8].c[0] = 6; /* RECORD NAME */ 00194 pdb_a[1].b[8].c[1] = 2; /* N/A */ 00195 pdb_a[1].b[8].c[2] = 2; /* continuation */ 00196 pdb_a[1].b[8].c[3] = 60; /* title */ 00197 pdb_a[1].b[8].c[4] = 10; /* N/A */ 00198 pdb_a[1].b[8].t[0] = 's'; /* RECORD NAME */ 00199 pdb_a[1].b[8].t[1] = 's'; /* N/A */ 00200 pdb_a[1].b[8].t[2] = 's'; /* continuation */ 00201 pdb_a[1].b[8].t[3] = 's'; /* title */ 00202 pdb_a[1].b[8].t[4] = 's'; /* N/A */ 00203 /* Class 2: Many - One line each : */ 00204 /* RECORD Name : ANISOU */ 00205 strcpy(pdb_a[2].b[0].typ,"ANISOU"); /* */ 00206 pdb_a[2].b[0].f = 2; /* */ 00207 pdb_a[2].b[0].c[0] = 6; /* RECORD NAME */ 00208 pdb_a[2].b[0].c[1] = 74; /* RECORD Text */ 00209 pdb_a[2].b[0].t[0] = 's'; /* RECORD NAME */ 00210 pdb_a[2].b[0].t[1] = 's'; /* RECORD NAME */ 00211 /* RECORD Name : ATOM */ 00212 strcpy(pdb_a[2].b[1].typ,"ATOM"); /* */ 00213 pdb_a[2].b[1].f = 19; /* */ 00214 pdb_a[2].b[1].c[0] = 6; /* RECORD NAME (1-6)*/ 00215 pdb_a[2].b[1].c[1] = 5; /* serial (7-11)*/ 00216 pdb_a[2].b[1].c[2] = 1; /* N/A (12)*/ 00217 pdb_a[2].b[1].c[3] = 4; /* name (13-16)*/ 00218 pdb_a[2].b[1].c[4] = 1; /* altLoc (17)*/ 00219 pdb_a[2].b[1].c[5] = 3; /* resName (18-20)*/ 00220 pdb_a[2].b[1].c[6] = 1; /* N/A (21)*/ 00221 pdb_a[2].b[1].c[7] = 1; /* chainID (22)*/ 00222 pdb_a[2].b[1].c[8] = 4; /* resSeq (23-26)*/ 00223 pdb_a[2].b[1].c[9] = 1; /* iCode (27)*/ 00224 pdb_a[2].b[1].c[10] = 3; /* N/A (28-30)*/ 00225 pdb_a[2].b[1].c[11] = 8; /* x (8.3) (31-38)*/ 00226 pdb_a[2].b[1].c[12] = 8; /* y (8.3) (39-46)*/ 00227 pdb_a[2].b[1].c[13] = 8; /* z (8.3) (47-54)*/ 00228 pdb_a[2].b[1].c[14] = 6; /* occupancy (6.2) (55-60)*/ 00229 pdb_a[2].b[1].c[15] = 6; /* tempFactor (6.2) (61-66)*/ 00230 pdb_a[2].b[1].c[16] = 10; /* N/A (67-76)*/ 00231 pdb_a[2].b[1].c[17] = 2; /* element (right) (77-78)*/ 00232 pdb_a[2].b[1].c[18] = 2; /* charge (79-80)*/ 00233 pdb_a[2].b[1].t[0] = 's'; /* RECORD NAME (1-6)*/ 00234 pdb_a[2].b[1].t[1] = 'i'; /* serial (7-11)*/ 00235 pdb_a[2].b[1].t[2] = 's'; /* N/A (12)*/ 00236 pdb_a[2].b[1].t[3] = 's'; /* name (13-16)*/ 00237 pdb_a[2].b[1].t[4] = 'c'; /* altLoc (17)*/ 00238 pdb_a[2].b[1].t[5] = 's'; /* resName (18-20)*/ 00239 pdb_a[2].b[1].t[6] = 's'; /* N/A (21)*/ 00240 pdb_a[2].b[1].t[7] = 'c'; /* chainID (22)*/ 00241 pdb_a[2].b[1].t[8] = 'i'; /* resSeq (23-26)*/ 00242 pdb_a[2].b[1].t[9] = 'c'; /* iCode (27)*/ 00243 pdb_a[2].b[1].t[10] = 's'; /* N/A (28-30)*/ 00244 pdb_a[2].b[1].t[11] = 'f'; /* x (8.3) (31-38)*/ 00245 pdb_a[2].b[1].t[12] = 'f'; /* y (8.3) (39-46)*/ 00246 pdb_a[2].b[1].t[13] = 'f'; /* z (8.3) (47-54)*/ 00247 pdb_a[2].b[1].t[14] = 'f'; /* occupancy (6.2)(55-60)*/ 00248 pdb_a[2].b[1].t[15] = 'f'; /* tempFactor (6.2)(61-66)*/ 00249 pdb_a[2].b[1].t[16] = 's'; /* N/A (67-76)*/ 00250 pdb_a[2].b[1].t[17] = 's'; /* element (right)(77-78)*/ 00251 pdb_a[2].b[1].t[18] = 'i'; /* charge (79-80)*/ 00252 /* RECORD Name : CISPEP */ 00253 strcpy(pdb_a[2].b[2].typ,"CISPEP"); /* */ 00254 pdb_a[2].b[2].f = 2; /* */ 00255 pdb_a[2].b[2].c[0] = 6; /* RECORD NAME */ 00256 pdb_a[2].b[2].c[1] = 74; /* RECORD Text */ 00257 pdb_a[2].b[2].t[0] = 's'; /* RECORD NAME */ 00258 pdb_a[2].b[2].t[1] = 's'; /* RECORD NAME */ 00259 /* RECORD Name : CONECT */ 00260 strcpy(pdb_a[2].b[3].typ,"CONECT"); /* */ 00261 pdb_a[2].b[3].f = 16; /* */ 00262 pdb_a[2].b[3].c[0] = 6; /* RECORD NAME */ 00263 pdb_a[2].b[3].c[1] = 5; /* Atom serial number 7-11 */ 00264 pdb_a[2].b[3].c[2] = 5; /* Bonded atom serial number 12-16 */ 00265 pdb_a[2].b[3].c[3] = 5; /* Bonded atom serial number 17-21 */ 00266 pdb_a[2].b[3].c[4] = 5; /* Bonded atom serial number 22-26 */ 00267 pdb_a[2].b[3].c[5] = 5; /* Bonded atom serial number 27-31 */ 00268 pdb_a[2].b[3].c[6] = 5; /* Bonded atom serial number 32-36 */ 00269 pdb_a[2].b[3].c[7] = 5; /* Bonded atom serial number 37-41 */ 00270 pdb_a[2].b[3].c[8] = 5; /* Bonded atom serial number 42-46 */ 00271 pdb_a[2].b[3].c[9] = 5; /* Bonded atom serial number 47-51 */ 00272 pdb_a[2].b[3].c[10] = 5; /* Bonded atom serial number 52-56 */ 00273 pdb_a[2].b[3].c[11] = 5; /* Bonded atom serial number 57-61 */ 00274 pdb_a[2].b[3].c[12] = 5; /* Bonded atom serial number 62-66 */ 00275 pdb_a[2].b[3].c[13] = 5; /* Bonded atom serial number 67-71 */ 00276 pdb_a[2].b[3].c[14] = 5; /* Bonded atom serial number 72-76 */ 00277 pdb_a[2].b[3].c[15] = 4; /* N/A 77-80 */ 00278 pdb_a[2].b[3].t[0] = 's'; /* RECORD NAME */ 00279 pdb_a[2].b[3].t[1] = 'i'; /* Atom serial number 7-11 */ 00280 pdb_a[2].b[3].t[2] = 'i'; /* Bonded atom serial number 12-16 */ 00281 pdb_a[2].b[3].t[3] = 'i'; /* Bonded atom serial number 17-21 */ 00282 pdb_a[2].b[3].t[4] = 'i'; /* Bonded atom serial number 22-26 */ 00283 pdb_a[2].b[3].t[5] = 'i'; /* Bonded atom serial number 27-31 */ 00284 pdb_a[2].b[3].t[6] = 'i'; /* Bonded atom serial number 32-36 */ 00285 pdb_a[2].b[3].t[7] = 'i'; /* Bonded atom serial number 37-41 */ 00286 pdb_a[2].b[3].t[8] = 'i'; /* Bonded atom serial number 42-46 */ 00287 pdb_a[2].b[3].t[9] = 'i'; /* Bonded atom serial number 47-51 */ 00288 pdb_a[2].b[3].t[10] = 'i'; /* Bonded atom serial number 52-56 */ 00289 pdb_a[2].b[3].t[11] = 'i'; /* Bonded atom serial number 57-61 */ 00290 pdb_a[2].b[3].t[12] = 'i'; /* Bonded atom serial number 62-66 */ 00291 pdb_a[2].b[3].t[13] = 'i'; /* Bonded atom serial number 67-71 */ 00292 pdb_a[2].b[3].t[14] = 'i'; /* Bonded atom serial number 72-76 */ 00293 pdb_a[2].b[3].t[15] = 's'; /* N/A 77-80 */ 00294 /* RECORD Name : DBREF */ 00295 strcpy(pdb_a[2].b[4].typ,"DBREF"); /* */ 00296 pdb_a[2].b[4].f = 2; /* */ 00297 pdb_a[2].b[4].c[0] = 6; /* RECORD NAME */ 00298 pdb_a[2].b[4].c[1] = 74; /* RECORD Text */ 00299 pdb_a[2].b[4].t[0] = 's'; /* RECORD NAME */ 00300 pdb_a[2].b[4].t[1] = 's'; /* RECORD NAME */ 00301 /* RECORD Name : HELIX */ 00302 strcpy(pdb_a[2].b[5].typ,"HELIX"); /* */ 00303 pdb_a[2].b[5].f = 2; /* */ 00304 pdb_a[2].b[5].c[0] = 6; /* RECORD NAME */ 00305 pdb_a[2].b[5].c[1] = 74; /* RECORD Text */ 00306 pdb_a[2].b[5].t[0] = 's'; /* RECORD NAME */ 00307 pdb_a[2].b[5].t[1] = 's'; /* RECORD NAME */ 00308 /* RECORD Name : HET */ 00309 strcpy(pdb_a[2].b[6].typ,"HET"); /* */ 00310 pdb_a[2].b[6].f = 12; /* */ 00311 pdb_a[2].b[6].c[0] = 6; /* RECORD NAME */ 00312 pdb_a[2].b[6].c[1] = 1; /* N/A */ 00313 pdb_a[2].b[6].c[2] = 3; /* hetID */ 00314 pdb_a[2].b[6].c[3] = 2; /* N/A */ 00315 pdb_a[2].b[6].c[4] = 1; /* ChainID */ 00316 pdb_a[2].b[6].c[5] = 4; /* seqNum */ 00317 pdb_a[2].b[6].c[6] = 1; /* iCode */ 00318 pdb_a[2].b[6].c[7] = 2; /* N/A */ 00319 pdb_a[2].b[6].c[8] = 5; /* numHetAtoms */ 00320 pdb_a[2].b[6].c[9] = 5; /* N/A */ 00321 pdb_a[2].b[6].c[10] = 40; /* text */ 00322 pdb_a[2].b[6].c[11] = 10; /* N/A */ 00323 pdb_a[2].b[6].t[0] = 's'; /* RECORD NAME */ 00324 pdb_a[2].b[6].t[1] = 's'; /* N/A */ 00325 pdb_a[2].b[6].t[2] = 's'; /* hetID */ 00326 pdb_a[2].b[6].t[3] = 's'; /* N/A */ 00327 pdb_a[2].b[6].t[4] = 'c'; /* ChainID */ 00328 pdb_a[2].b[6].t[5] = 'i'; /* seqNum */ 00329 pdb_a[2].b[6].t[6] = 'c'; /* iCode */ 00330 pdb_a[2].b[6].t[7] = 's'; /* N/A */ 00331 pdb_a[2].b[6].t[8] = 'i'; /* numHetAtoms */ 00332 pdb_a[2].b[6].t[9] = 's'; /* N/A */ 00333 pdb_a[2].b[6].t[10] = 's'; /* text */ 00334 pdb_a[2].b[6].t[11] = 's'; /* N/A */ 00335 /* RECORD Name : HETSYN */ 00336 strcpy(pdb_a[2].b[7].typ,"HETSYN"); /* */ 00337 pdb_a[2].b[7].f = 8; /* */ 00338 pdb_a[2].b[7].c[0] = 6; /* RECORD NAME */ 00339 pdb_a[2].b[7].c[1] = 2; /* N/A */ 00340 pdb_a[2].b[7].c[2] = 2; /* continuation */ 00341 pdb_a[2].b[7].c[3] = 1; /* N/A */ 00342 pdb_a[2].b[7].c[4] = 3; /* hetID */ 00343 pdb_a[2].b[7].c[5] = 1; /* N/A */ 00344 pdb_a[2].b[7].c[6] = 55; /* hetSynonyms */ 00345 pdb_a[2].b[7].c[7] = 10; /* N/A */ 00346 pdb_a[2].b[7].t[0] = 's'; /* RECORD NAME */ 00347 pdb_a[2].b[7].t[1] = 's'; /* N/A */ 00348 pdb_a[2].b[7].t[2] = 's'; /* continuation */ 00349 pdb_a[2].b[7].t[3] = 's'; /* N/A */ 00350 pdb_a[2].b[7].t[4] = 's'; /* hetID */ 00351 pdb_a[2].b[7].t[5] = 's'; /* N/A */ 00352 pdb_a[2].b[7].t[6] = 's'; /* hetSynonyms */ 00353 pdb_a[2].b[7].t[7] = 's'; /* N/A */ 00354 /* RECORD Name : HYDBND */ 00355 strcpy(pdb_a[2].b[8].typ,"HYDBND"); /* */ 00356 pdb_a[2].b[8].f = 2; /* */ 00357 pdb_a[2].b[8].c[0] = 6; /* RECORD NAME */ 00358 pdb_a[2].b[8].c[1] = 74; /* RECORD Text */ 00359 pdb_a[2].b[8].t[0] = 's'; /* RECORD NAME */ 00360 pdb_a[2].b[8].t[1] = 's'; /* RECORD NAME */ 00361 /* RECORD Name : LINK */ 00362 strcpy(pdb_a[2].b[9].typ,"LINK"); /* */ 00363 pdb_a[2].b[9].f = 24; /* */ 00364 pdb_a[2].b[9].c[0] = 6; /* RECORD NAME 1-6 */ 00365 pdb_a[2].b[9].c[1] = 6; /* N/A 7-12 */ 00366 pdb_a[2].b[9].c[2] = 4; /* name1 13-16 */ 00367 pdb_a[2].b[9].c[3] = 1; /* altLoc1 17 */ 00368 pdb_a[2].b[9].c[4] = 3; /* resName1 18-20 */ 00369 pdb_a[2].b[9].c[5] = 1; /* N/A 21 */ 00370 pdb_a[2].b[9].c[6] = 1; /* chainID1 22 */ 00371 pdb_a[2].b[9].c[7] = 4; /* resSeq1 23-26 */ 00372 pdb_a[2].b[9].c[8] = 1; /* iCode1 27 */ 00373 pdb_a[2].b[9].c[9] = 15; /* N/A 28-42 */ 00374 pdb_a[2].b[9].c[10] = 4; /* name2 43-46 */ 00375 pdb_a[2].b[9].c[11] = 1; /* altLoc2 47 */ 00376 pdb_a[2].b[9].c[12] = 3; /* resName2 48-50 */ 00377 pdb_a[2].b[9].c[13] = 1; /* N/A 51 */ 00378 pdb_a[2].b[9].c[14] = 1; /* chainID2 52 */ 00379 pdb_a[2].b[9].c[15] = 4; /* resSeq2 53-56 */ 00380 pdb_a[2].b[9].c[16] = 1; /* iCode2 57 */ 00381 pdb_a[2].b[9].c[17] = 2; /* N/A 58-59 */ 00382 pdb_a[2].b[9].c[18] = 6; /* sym1 60-65 */ 00383 pdb_a[2].b[9].c[19] = 1; /* N/A 66 */ 00384 pdb_a[2].b[9].c[20] = 6; /* sym2 67-72 */ 00385 pdb_a[2].b[9].c[21] = 1; /* N/A 73 */ 00386 pdb_a[2].b[9].c[22] = 5; /* Length (5.2) 74-78 */ 00387 pdb_a[2].b[9].c[23] = 2; /* N/A 79-80 */ 00388 pdb_a[2].b[9].t[0] = 's'; /* RECORD NAME 1-6 */ 00389 pdb_a[2].b[9].t[1] = 's'; /* N/A 7-12 */ 00390 pdb_a[2].b[9].t[2] = 's'; /* name1 13-16 */ 00391 pdb_a[2].b[9].t[3] = 's'; /* altLoc1 17 */ 00392 pdb_a[2].b[9].t[4] = 's'; /* resName1 18-20 */ 00393 pdb_a[2].b[9].t[5] = 's'; /* N/A 21 */ 00394 pdb_a[2].b[9].t[6] = 's'; /* chainID1 22 */ 00395 pdb_a[2].b[9].t[7] = 'i'; /* resSeq1 23-26 */ 00396 pdb_a[2].b[9].t[8] = 's'; /* iCode1 27 */ 00397 pdb_a[2].b[9].t[9] = 's'; /* N/A 28-42 */ 00398 pdb_a[2].b[9].t[10] = 's'; /* name2 43-46 */ 00399 pdb_a[2].b[9].t[11] = 's'; /* altLoc2 47 */ 00400 pdb_a[2].b[9].t[12] = 's'; /* resName2 48-50 */ 00401 pdb_a[2].b[9].t[13] = 's'; /* N/A 51 */ 00402 pdb_a[2].b[9].t[14] = 's'; /* chainID2 52 */ 00403 pdb_a[2].b[9].t[15] = 'i'; /* resSeq2 53-56 */ 00404 pdb_a[2].b[9].t[16] = 's'; /* iCode2 57 */ 00405 pdb_a[2].b[9].t[17] = 's'; /* N/A 58-59 */ 00406 pdb_a[2].b[9].t[18] = 'i'; /* sym1 60-65 */ 00407 pdb_a[2].b[9].t[19] = 's'; /* N/A 66 */ 00408 pdb_a[2].b[9].t[20] = 'i'; /* sym2 67-72 */ 00409 pdb_a[2].b[9].t[21] = 's'; /* N/A 73 */ 00410 pdb_a[2].b[9].t[22] = 'f'; /* Length (5.2) 74-78 */ 00411 pdb_a[2].b[9].t[23] = 'f'; /* N/A 79-80 */ 00412 /* RECORD Name : MODRES */ 00413 strcpy(pdb_a[2].b[10].typ,"MODRES"); /* */ 00414 pdb_a[2].b[10].f = 2; /* */ 00415 pdb_a[2].b[10].c[0] = 6; /* RECORD NAME */ 00416 pdb_a[2].b[10].c[1] = 74; /* RECORD Text */ 00417 pdb_a[2].b[10].t[0] = 's'; /* RECORD NAME */ 00418 pdb_a[2].b[10].t[1] = 's'; /* RECORD NAME */ 00419 /* RECORD Name : MTRIXn */ 00420 strcpy(pdb_a[2].b[11].typ,"MTRIXn"); /* */ 00421 pdb_a[2].b[11].f = 2; /* */ 00422 pdb_a[2].b[11].c[0] = 6; /* RECORD NAME */ 00423 pdb_a[2].b[11].c[1] = 74; /* RECORD Text */ 00424 pdb_a[2].b[11].t[0] = 's'; /* RECORD NAME */ 00425 pdb_a[2].b[11].t[1] = 's'; /* RECORD NAME */ 00426 /* RECORD Name : REVDAT */ 00427 strcpy(pdb_a[2].b[12].typ,"REVDAT"); /* */ 00428 pdb_a[2].b[12].f = 2; /* */ 00429 pdb_a[2].b[12].c[0] = 6; /* RECORD NAME */ 00430 pdb_a[2].b[12].c[1] = 74; /* RECORD Text */ 00431 pdb_a[2].b[12].t[0] = 's'; /* RECORD NAME */ 00432 pdb_a[2].b[12].t[1] = 's'; /* RECORD NAME */ 00433 /* RECORD Name : SEQADV */ 00434 strcpy(pdb_a[2].b[13].typ,"SEQADV"); /* */ 00435 pdb_a[2].b[13].f = 2; /* */ 00436 pdb_a[2].b[13].c[0] = 6; /* RECORD NAME */ 00437 pdb_a[2].b[13].c[1] = 74; /* RECORD Text */ 00438 pdb_a[2].b[13].t[0] = 's'; /* RECORD NAME */ 00439 pdb_a[2].b[13].t[1] = 's'; /* RECORD NAME */ 00440 /* RECORD Name : SEQRES */ 00441 strcpy(pdb_a[2].b[14].typ,"SEQRES"); /* */ 00442 pdb_a[2].b[14].f = 2; /* */ 00443 pdb_a[2].b[14].c[0] = 6; /* RECORD NAME */ 00444 pdb_a[2].b[14].c[1] = 74; /* RECORD Text */ 00445 pdb_a[2].b[14].t[0] = 's'; /* RECORD NAME */ 00446 pdb_a[2].b[14].t[1] = 's'; /* RECORD NAME */ 00447 /* RECORD Name : SHEET */ 00448 strcpy(pdb_a[2].b[15].typ,"SHEET"); /* */ 00449 pdb_a[2].b[15].f = 2; /* */ 00450 pdb_a[2].b[15].c[0] = 6; /* RECORD NAME */ 00451 pdb_a[2].b[15].c[1] = 74; /* RECORD Text */ 00452 pdb_a[2].b[15].t[0] = 's'; /* RECORD NAME */ 00453 pdb_a[2].b[15].t[1] = 's'; /* RECORD NAME */ 00454 /* RECORD Name : SIGATM */ 00455 strcpy(pdb_a[2].b[16].typ,"SIGATM"); /* */ 00456 pdb_a[2].b[16].f = 2; /* */ 00457 pdb_a[2].b[16].c[0] = 6; /* RECORD NAME */ 00458 pdb_a[2].b[16].c[1] = 74; /* RECORD Text */ 00459 pdb_a[2].b[16].t[0] = 's'; /* RECORD NAME */ 00460 pdb_a[2].b[16].t[1] = 's'; /* RECORD NAME */ 00461 /* RECORD Name : SIGUIJ */ 00462 strcpy(pdb_a[2].b[17].typ,"SIGUIJ"); /* */ 00463 pdb_a[2].b[17].f = 2; /* */ 00464 pdb_a[2].b[17].c[0] = 6; /* RECORD NAME */ 00465 pdb_a[2].b[17].c[1] = 74; /* RECORD Text */ 00466 pdb_a[2].b[17].t[0] = 's'; /* RECORD NAME */ 00467 pdb_a[2].b[17].t[1] = 's'; /* RECORD NAME */ 00468 /* RECORD Name : SITE */ 00469 strcpy(pdb_a[2].b[18].typ,"SITE"); /* */ 00470 pdb_a[2].b[18].f = 2; /* */ 00471 pdb_a[2].b[18].c[0] = 6; /* RECORD NAME */ 00472 pdb_a[2].b[18].c[1] = 74; /* RECORD Text */ 00473 pdb_a[2].b[18].t[0] = 's'; /* RECORD NAME */ 00474 pdb_a[2].b[18].t[1] = 's'; /* RECORD NAME */ 00475 /* RECORD Name : SLTBRG */ 00476 strcpy(pdb_a[2].b[19].typ,"SLTBRG"); /* */ 00477 pdb_a[2].b[19].f = 2; /* */ 00478 pdb_a[2].b[19].c[0] = 6; /* RECORD NAME */ 00479 pdb_a[2].b[19].c[1] = 74; /* RECORD Text */ 00480 pdb_a[2].b[19].t[0] = 's'; /* RECORD NAME */ 00481 pdb_a[2].b[19].t[1] = 's'; /* RECORD NAME */ 00482 /* RECORD Name : SSBOND */ 00483 strcpy(pdb_a[2].b[20].typ,"SSBOND"); /* */ 00484 pdb_a[2].b[20].f = 2; /* */ 00485 pdb_a[2].b[20].c[0] = 6; /* RECORD NAME */ 00486 pdb_a[2].b[20].c[1] = 74; /* RECORD Text */ 00487 pdb_a[2].b[20].t[0] = 's'; /* RECORD NAME */ 00488 pdb_a[2].b[20].t[1] = 's'; /* RECORD NAME */ 00489 /* RECORD Name : TURN */ 00490 strcpy(pdb_a[2].b[21].typ,"TURN"); /* */ 00491 pdb_a[2].b[21].f = 2; /* */ 00492 pdb_a[2].b[21].c[0] = 6; /* RECORD NAME */ 00493 pdb_a[2].b[21].c[1] = 74; /* RECORD Text */ 00494 pdb_a[2].b[21].t[0] = 's'; /* RECORD NAME */ 00495 pdb_a[2].b[21].t[1] = 's'; /* RECORD NAME */ 00496 /* RECORD Name : TVECT */ 00497 strcpy(pdb_a[2].b[22].typ,"TVECT"); /* */ 00498 pdb_a[2].b[22].f = 2; /* */ 00499 pdb_a[2].b[22].c[0] = 6; /* RECORD NAME */ 00500 pdb_a[2].b[22].c[1] = 74; /* RECORD Text */ 00501 pdb_a[2].b[22].t[0] = 's'; /* RECORD NAME */ 00502 pdb_a[2].b[22].t[1] = 's'; /* RECORD NAME */ 00503 /* Class 3: Many -- many line each : */ 00504 /* RECORD Name : FORMUL */ 00505 strcpy(pdb_a[3].b[0].typ,"FORMUL"); /* */ 00506 pdb_a[3].b[0].f = 2; /* */ 00507 pdb_a[3].b[0].c[0] = 6; /* RECORD NAME */ 00508 pdb_a[3].b[0].c[1] = 74; /* RECORD Text */ 00509 pdb_a[3].b[0].t[0] = 's'; /* RECORD NAME */ 00510 pdb_a[3].b[0].t[1] = 's'; /* RECORD NAME */ 00511 /* RECORD Name : HETATM */ 00512 strcpy(pdb_a[3].b[1].typ,"HETATM"); /* */ 00513 pdb_a[3].b[1].f = 19; /* */ 00514 pdb_a[3].b[1].c[0] = 6; /* RECORD NAME (1-6)*/ 00515 pdb_a[3].b[1].c[1] = 5; /* serial (7-11)*/ 00516 pdb_a[3].b[1].c[2] = 1; /* N/A (12)*/ 00517 pdb_a[3].b[1].c[3] = 4; /* name (13-16)*/ 00518 pdb_a[3].b[1].c[4] = 1; /* altLoc (17)*/ 00519 pdb_a[3].b[1].c[5] = 3; /* resName (18-20)*/ 00520 pdb_a[3].b[1].c[6] = 1; /* N/A (21)*/ 00521 pdb_a[3].b[1].c[7] = 1; /* chainID (22)*/ 00522 pdb_a[3].b[1].c[8] = 4; /* resSeq (23-26)*/ 00523 pdb_a[3].b[1].c[9] = 1; /* iCode (27)*/ 00524 pdb_a[3].b[1].c[10] = 3; /* N/A (28-30)*/ 00525 pdb_a[3].b[1].c[11] = 8; /* x (8.3) (31-38)*/ 00526 pdb_a[3].b[1].c[12] = 8; /* y (8.3) (39-46)*/ 00527 pdb_a[3].b[1].c[13] = 8; /* z (8.3) (47-54)*/ 00528 pdb_a[3].b[1].c[14] = 6; /* occupancy (6.2) (55-60)*/ 00529 pdb_a[3].b[1].c[15] = 6; /* tempFactor (6.2) (61-66)*/ 00530 pdb_a[3].b[1].c[16] = 10; /* N/A (67-76)*/ 00531 pdb_a[3].b[1].c[17] = 2; /* element (right) (77-78)*/ 00532 pdb_a[3].b[1].c[18] = 2; /* charge (79-80)*/ 00533 pdb_a[3].b[1].t[0] = 's'; /* RECORD NAME (1-6)*/ 00534 pdb_a[3].b[1].t[1] = 'i'; /* serial (7-11)*/ 00535 pdb_a[3].b[1].t[2] = 's'; /* N/A (12)*/ 00536 pdb_a[3].b[1].t[3] = 's'; /* name (13-16)*/ 00537 pdb_a[3].b[1].t[4] = 'c'; /* altLoc (17)*/ 00538 pdb_a[3].b[1].t[5] = 's'; /* resName (18-20)*/ 00539 pdb_a[3].b[1].t[6] = 's'; /* N/A (21)*/ 00540 pdb_a[3].b[1].t[7] = 'c'; /* chainID (22)*/ 00541 pdb_a[3].b[1].t[8] = 'i'; /* resSeq (23-26)*/ 00542 pdb_a[3].b[1].t[9] = 'c'; /* iCode (27)*/ 00543 pdb_a[3].b[1].t[10] = 's'; /* N/A (28-30)*/ 00544 pdb_a[3].b[1].t[11] = 'f'; /* x (8.3) (31-38)*/ 00545 pdb_a[3].b[1].t[12] = 'f'; /* y (8.3) (39-46)*/ 00546 pdb_a[3].b[1].t[13] = 'f'; /* z (8.3) (47-54)*/ 00547 pdb_a[3].b[1].t[14] = 'f'; /* occupancy (6.2)(55-60)*/ 00548 pdb_a[3].b[1].t[15] = 'f'; /* tempFactor (6.2)(61-66)*/ 00549 pdb_a[3].b[1].t[16] = 's'; /* N/A (67-76)*/ 00550 pdb_a[3].b[1].t[17] = 's'; /* element (right)(77-78)*/ 00551 pdb_a[3].b[1].t[18] = 'i'; /* charge (79-80)*/ 00552 /* RECORD Name : HETNAM */ 00553 strcpy(pdb_a[3].b[2].typ,"HETNAM"); /* */ 00554 pdb_a[3].b[2].f = 8; /* */ 00555 pdb_a[3].b[2].c[0] = 6; /* RECORD NAME */ 00556 pdb_a[3].b[2].c[1] = 2; /* N/A */ 00557 pdb_a[3].b[2].c[2] = 2; /* continuation */ 00558 pdb_a[3].b[2].c[3] = 1; /* N/A */ 00559 pdb_a[3].b[2].c[4] = 3; /* hetID */ 00560 pdb_a[3].b[2].c[5] = 1; /* N/A */ 00561 pdb_a[3].b[2].c[6] = 55; /* text */ 00562 pdb_a[3].b[2].c[7] = 10; /* N/A */ 00563 pdb_a[3].b[2].t[0] = 's'; /* RECORD NAME */ 00564 pdb_a[3].b[2].t[1] = 's'; /* N/A */ 00565 pdb_a[3].b[2].t[2] = 's'; /* continuation */ 00566 pdb_a[3].b[2].t[3] = 's'; /* N/A */ 00567 pdb_a[3].b[2].t[4] = 's'; /* hetID */ 00568 pdb_a[3].b[2].t[5] = 's'; /* N/A */ 00569 pdb_a[3].b[2].t[6] = 's'; /* text */ 00570 pdb_a[3].b[2].t[7] = 's'; /* N/A */ 00571 /* grouping lines : */ 00572 /* RECORD Name : ENDMDL */ 00573 strcpy(pdb_a[4].b[0].typ,"ENDMDL"); /* */ 00574 pdb_a[4].b[0].f = 2; /* */ 00575 pdb_a[4].b[0].c[0] = 6; /* RECORD NAME */ 00576 pdb_a[4].b[0].c[1] = 74; /* N/A */ 00577 pdb_a[4].b[0].t[0] = 's'; /* RECORD NAME */ 00578 pdb_a[4].b[0].t[1] = 's'; /* N/A */ 00579 /* RECORD Name : MODEL */ 00580 strcpy(pdb_a[4].b[1].typ,"MODEL"); /* */ 00581 pdb_a[4].b[1].f = 4; /* */ 00582 pdb_a[4].b[1].c[0] = 6; /* RECORD NAME */ 00583 pdb_a[4].b[1].c[1] = 4; /* N/A */ 00584 pdb_a[4].b[1].c[2] = 4; /* serial */ 00585 pdb_a[4].b[1].c[3] = 66; /* N/A */ 00586 pdb_a[4].b[1].t[0] = 's'; /* RECORD NAME */ 00587 pdb_a[4].b[1].t[1] = 's'; /* N/A */ 00588 pdb_a[4].b[1].t[2] = 'i'; /* serial */ 00589 pdb_a[4].b[1].t[3] = 's'; /* N/A */ 00590 /* RECORD Name : TER */ 00591 strcpy(pdb_a[4].b[2].typ,"TER"); /* */ 00592 pdb_a[4].b[2].f = 9; /* */ 00593 pdb_a[4].b[2].c[0] = 6; /* RECORD NAME */ 00594 pdb_a[4].b[2].c[1] = 5; /* serial */ 00595 pdb_a[4].b[2].c[2] = 6; /* N/A */ 00596 pdb_a[4].b[2].c[3] = 3; /* resName */ 00597 pdb_a[4].b[2].c[4] = 1; /* N/A */ 00598 pdb_a[4].b[2].c[5] = 1; /* chainID */ 00599 pdb_a[4].b[2].c[6] = 4; /* resSeq */ 00600 pdb_a[4].b[2].c[7] = 1; /* iCode */ 00601 pdb_a[4].b[2].c[8] = 53; /* N/A */ 00602 pdb_a[4].b[2].t[0] = 's'; /* RECORD NAME */ 00603 pdb_a[4].b[2].t[1] = 'i'; /* serial */ 00604 pdb_a[4].b[2].t[2] = 's'; /* N/A */ 00605 pdb_a[4].b[2].t[3] = 's'; /* resName */ 00606 pdb_a[4].b[2].t[4] = 's'; /* N/A */ 00607 pdb_a[4].b[2].t[5] = 'c'; /* chainID */ 00608 pdb_a[4].b[2].t[6] = 'i'; /* resSeq */ 00609 pdb_a[4].b[2].t[7] = 'c'; /* iCode */ 00610 pdb_a[4].b[2].t[8] = 's'; /* N/A */ 00611 /* Special : */ 00612 /* RECORD Name : JRNL */ 00613 strcpy(pdb_a[5].b[0].typ,"JRNL"); /* */ 00614 pdb_a[5].b[0].f = 2; /* */ 00615 pdb_a[5].b[0].c[0] = 6; /* RECORD NAME */ 00616 pdb_a[5].b[0].c[1] = 74; /* RECORD Text */ 00617 pdb_a[5].b[0].t[0] = 's'; /* RECORD NAME */ 00618 pdb_a[5].b[0].t[1] = 's'; /* RECORD NAME */ 00619 /* RECORD Name : REMARK */ 00620 strcpy(pdb_a[5].b[1].typ,"REMARK"); /* */ 00621 pdb_a[5].b[1].f = 6; /* */ 00622 pdb_a[5].b[1].c[0] = 6; /* RECORD NAME */ 00623 pdb_a[5].b[1].c[1] = 1; /* N/A */ 00624 pdb_a[5].b[1].c[2] = 3; /* remarkNum */ 00625 pdb_a[5].b[1].c[3] = 1; /* N/A */ 00626 pdb_a[5].b[1].c[4] = 59; /* empty */ 00627 pdb_a[5].b[1].c[5] = 10; /* N/A */ 00628 pdb_a[5].b[1].t[0] = 's'; /* RECORD NAME */ 00629 pdb_a[5].b[1].t[1] = 's'; /* N/A */ 00630 pdb_a[5].b[1].t[2] = 'i'; /* remarkNum */ 00631 pdb_a[5].b[1].t[3] = 's'; /* N/A */ 00632 pdb_a[5].b[1].t[4] = 's'; /* empty */ 00633 pdb_a[5].b[1].t[5] = 's'; /* N/A */ 00634 return; 00635 }
1.7.6.1 
