share/top/refi_aa.dat

   1 #
   2 # Modified 980924 by Adam Kirrander to include some hydrogen-angles
   3 #
   4 # Modified 980930 by Adam Kirrander changing distances and angles of
   5 # trp,his,phe and tyr rings to engh-hubers that have been lsq-fitted
   6 # into a consistent flat structure.
   7 #
   8 # 981007
   9 # Corrected phe,tyr and his. e.g. some distances were miltply defined (CG-CD2)
  10 #
  11 # 981012
  12 # Changed the name of CD1 to CD in Ile to be consistent with gromacs
  13 #
  14 .bonds_angles t 955 72
  15 residue ALA
  16 bond_distance N    C-      1.329 0.02
  17 bond_distance CA   N       1.458 0.02
  18 bond_distance CB   CA      1.521 0.02
  19 bond_distance C    CA      1.525 0.02
  20 bond_distance O    C       1.231 0.02
  21 bond_angle N    C-   CA-   116.200 2.0
  22 bond_angle CA   N    C-    121.700 2.0
  23 bond_angle CB   CA   N     110.400 2.0
  24 bond_angle C    CA   N     111.200 2.0
  25 bond_angle C    CA   CB    110.200 2.0
  26 bond_angle O    C    CA    120.800 2.0
  27 bond_angle O    C    N+    123.000 2.0
  28 # Peptide-unit
  29 bond_angle H    N    C-    123.300 2.0
  30 bond_angle H    N    CA    115.000 2.0
  31 # end
  32 torsion_flexible N    C-   CA-  N-    180.000 20.
  33 torsion_fixed CA   N    C-   CA-   180.000 2.0
  34 torsion_fixed N    CA   C    CB   -123.000 2.0
  35 torsion_flexible C    CA   N    C-    180.000 20.
  36 torsion_fixed CA   C    N+   O     180.000 2.0
  37 residue ARG
  38 bond_distance N    C-      1.329 0.02
  39 bond_distance CA   N       1.458 0.02
  40 bond_distance CB   CA      1.530 0.02
  41 bond_distance CG   CB      1.520 0.02
  42 bond_distance CD   CG      1.520 0.02
  43 bond_distance NE   CD      1.460 0.02
  44 bond_distance CZ   NE      1.329 0.02
  45 bond_distance NH2  CZ      1.326 0.02
  46 bond_distance NH1  CZ      1.326 0.02
  47 bond_distance C    CA      1.525 0.02
  48 bond_distance O    C       1.231 0.02
  49 bond_angle N    C-   CA-   116.200 2.0
  50 bond_angle CA   N    C-    121.700 2.0
  51 bond_angle CB   CA   N     110.500 2.0
  52 bond_angle CG   CB   CA    114.100 2.0
  53 bond_angle CD   CG   CB    111.300 2.0
  54 bond_angle NE   CD   CG    112.000 2.0
  55 bond_angle CZ   NE   CD    124.200 2.0
  56 bond_angle NH2  CZ   NE    120.000 2.0
  57 bond_angle NH1  CZ   NE    120.000 2.0
  58 bond_angle NH1  CZ   NH2   120.000 2.0
  59 bond_angle C    CA   N     111.200 2.0
  60 bond_angle C    CA   CB    110.200 2.0
  61 bond_angle O    C    CA    120.800 2.0
  62 bond_angle O    C    N+    123.000 2.0
  63 # Peptide-unit
  64 bond_angle H    N    C-    123.300 2.0
  65 bond_angle H    N    CA    115.000 2.0
  66 # end
  67 torsion_flexible N    C-   CA-  N-    180.000 20.
  68 torsion_fixed CA   N    C-   CA-   180.000 2.0
  69 torsion_fixed N    CA   C    CB   -123.000 2.0
  70 torsion_flexible CG   CB   CA   N     180.000 20.
  71 torsion_flexible CD   CG   CB   CA    180.000 20.
  72 torsion_flexible NE   CD   CG   CB    180.000 20.
  73 torsion_flexible CZ   NE   CD   CG    180.000 20.
  74 torsion_fixed NE   CZ   NH1  NH2   180.000 2.0
  75 torsion_fixed NH1  CZ   NE   CD      0.000 2.0
  76 torsion_flexible C    CA   N    C-    180.000 20.
  77 torsion_fixed CA   C    N+   O     180.000 2.0
  78 residue ASN
  79 bond_distance N    C-      1.329 0.02
  80 bond_distance CA   N       1.458 0.02
  81 bond_distance CB   CA      1.530 0.02
  82 bond_distance CG   CB      1.516 0.02
  83 bond_distance OD1  CG      1.231 0.02
  84 bond_distance ND2  CG      1.328 0.02
  85 bond_distance C    CA      1.525 0.02
  86 bond_distance O    C       1.231 0.02
  87 bond_angle N    C-   CA-   116.200 2.0
  88 bond_angle CA   N    C-    121.700 2.0
  89 bond_angle CB   CA   N     110.500 2.0
  90 bond_angle CG   CB   CA    112.600 2.0
  91 bond_angle OD1  CG   CB    120.800 2.0
  92 bond_angle ND2  CG   CB    116.400 2.0
  93 bond_angle ND2  CG   OD1   122.800 2.0
  94 bond_angle C    CA   N     111.200 2.0
  95 bond_angle C    CA   CB    110.200 2.0
  96 bond_angle O    C    CA    120.800 2.0
  97 bond_angle O    C    N+    123.000 2.0
  98 # Peptide-unit
  99 bond_angle H    N    C-    123.300 2.0
 100 bond_angle H    N    CA    115.000 2.0
 101 # end
 102 torsion_flexible N    C-   CA-  N-    180.000 20.
 103 torsion_fixed CA   N    C-   CA-   180.000 2.0
 104 torsion_fixed N    CA   C    CB   -123.000 2.0
 105 torsion_flexible CG   CB   CA   N     180.000 20.
 106 torsion_fixed CB   CG   ND2  OD1   180.000 2.0
 107 torsion_flexible ND2  CG   CB   CA      0.000 20.
 108 torsion_flexible C    CA   N    C-    180.000 20.
 109 torsion_fixed CA   C    N+   O     180.000 2.0
 110 residue ASP
 111 bond_distance N    C-      1.329 0.02
 112 bond_distance CA   N       1.458 0.02
 113 bond_distance CB   CA      1.530 0.02
 114 bond_distance CG   CB      1.516 0.02
 115 bond_distance OD1  CG      1.249 0.02
 116 bond_distance OD2  CG      1.249 0.02
 117 bond_distance C    CA      1.525 0.02
 118 bond_distance O    C       1.231 0.02
 119 bond_angle N    C-   CA-   116.200 2.0
 120 bond_angle CA   N    C-    121.700 2.0
 121 bond_angle CB   CA   N     110.500 2.0
 122 bond_angle CG   CB   CA    112.600 2.0
 123 bond_angle OD1  CG   CB    118.400 2.0
 124 bond_angle OD2  CG   CB    118.400 2.0
 125 bond_angle OD2  CG   OD1   123.200 2.0
 126 bond_angle C    CA   N     111.200 2.0
 127 bond_angle O    C    CA    120.800 2.0
 128 bond_angle C    CA   CB    110.200 2.0
 129 bond_angle O    C    N+    123.000 2.0
 130 # Peptide-unit
 131 bond_angle H    N    C-    123.300 2.0
 132 bond_angle H    N    CA    115.000 2.0
 133 # end
 134 torsion_flexible N    C-   CA-  N-    180.000 20.
 135 torsion_fixed CA   N    C-   CA-   180.000 2.0
 136 torsion_fixed N    CA   C    CB   -123.000 2.0
 137 torsion_flexible CG   CB   CA   N     180.000 20.
 138 torsion_fixed CB   CG   OD2  OD1   180.000 2.0
 139 torsion_flexible OD2  CG   CB   CA      0.000 20.
 140 torsion_flexible C    CA   N    C-    180.000 20.
 141 torsion_fixed CA   C    N+   O     180.000 2.0
 142 residue CSH
 143 bond_distance N    C-      1.329 0.02
 144 bond_distance CA   N       1.458 0.02
 145 bond_distance CB   CA      1.530 0.02
 146 bond_distance SG   CB      1.808 0.02
 147 bond_distance C    CA      1.525 0.02
 148 bond_distance O    C       1.231 0.02
 149 bond_angle N    C-   CA-   116.200 2.0
 150 bond_angle CA   N    C-    121.700 2.0
 151 bond_angle CB   CA   N     110.500 2.0
 152 bond_angle SG   CB   CA    114.400 2.0
 153 bond_angle C    CA   N     111.200 2.0
 154 bond_angle C    CA   CB    110.200 2.0
 155 bond_angle O    C    CA    120.800 2.0
 156 bond_angle O    C    N+    123.000 2.0
 157 # Peptide-unit
 158 bond_angle H    N    C-    123.300 2.0
 159 bond_angle H    N    CA    115.000 2.0
 160 # end
 161 torsion_flexible N    C-   CA-  N-    180.000 20.
 162 torsion_fixed CA   N    C-   CA-   180.000 2.0
 163 torsion_fixed N    CA   C    CB   -123.000 2.0
 164 torsion_flexible SG   CB   CA   N     180.000 20.
 165 torsion_flexible C    CA   N    C-    180.000 20.
 166 torsion_fixed CA   C    N+   O     180.000 2.0
 167 residue CYS
 168 bond_distance N    C-      1.329 0.02
 169 bond_distance CA   N       1.458 0.02
 170 bond_distance CB   CA      1.530 0.02
 171 bond_distance SG   CB      1.822 0.02
 172 bond_distance SGZ  SG      2.030 0.02
 173 bond_distance CBZ  SGZ     1.822 0.02
 174 bond_distance CAZ  CBZ     1.530 0.02
 175 bond_distance C    CA      1.525 0.02
 176 bond_distance O    C       1.231 0.02
 177 bond_angle N    C-   CA-   116.200 2.0
 178 bond_angle CA   N    C-    121.700 2.0
 179 bond_angle CB   CA   N     110.500 2.0
 180 bond_angle SG   CB   CA    114.400 2.0
 181 bond_angle SGZ  SG   CB    103.800 2.0
 182 bond_angle CBZ  SGZ  SG    103.800 2.0
 183 bond_angle CAZ  CBZ  SGZ   114.400 2.0
 184 bond_angle C    CA   N     111.200 2.0
 185 bond_angle C    CA   CB    110.200 2.0
 186 bond_angle O    C    CA    120.800 2.0
 187 bond_angle O    C    N+    123.000 2.0
 188 # Peptide-unit
 189 bond_angle H    N    C-    123.300 2.0
 190 bond_angle H    N    CA    115.000 2.0
 191 # end
 192 torsion_fixed CA   N    C-   CA-   180.000 2.0
 193 torsion_fixed N    CA   C    CB   -123.000 2.0
 194 torsion_flexible SG   CB   CA   N     180.000 20.
 195 torsion_flexible SGZ  SG   CB   CA      0.000 20.
 196 torsion_flexible CBZ  SGZ  SG   CB      0.000 20.
 197 torsion_flexible CAZ  CBZ  SGZ  SG      0.000 20.
 198 torsion_flexible C    CA   N    C-    180.000 20.
 199 torsion_fixed CA   C    N+   O     180.000 2.0
 200 residue GLN
 201 bond_distance N    C-      1.329 0.02
 202 bond_distance CA   N       1.458 0.02
 203 bond_distance CB   CA      1.530 0.02
 204 bond_distance CG   CB      1.520 0.02
 205 bond_distance CD   CG      1.516 0.02
 206 bond_distance OE1  CD      1.231 0.02
 207 bond_distance NE2  CD      1.328 0.02
 208 bond_distance C    CA      1.525 0.02
 209 bond_distance O    C       1.231 0.02
 210 bond_angle N    C-   CA-   116.200 2.0
 211 bond_angle CA   N    C-    121.700 2.0
 212 bond_angle CB   CA   N     110.500 2.0
 213 bond_angle CG   CB   CA    114.100 2.0
 214 bond_angle CD   CG   CB    112.600 2.0
 215 bond_angle OE1  CD   CG    120.800 2.0
 216 bond_angle NE2  CD   CG    126.400 2.0
 217 bond_angle NE2  CD   OE1   112.800 2.0
 218 bond_angle C    CA   N     111.200 2.0
 219 bond_angle C    CA   CB    110.200 2.0
 220 bond_angle O    C    CA    120.800 2.0
 221 bond_angle O    C    N+    123.000 2.0
 222 # Peptide-unit
 223 bond_angle H    N    C-    123.300 2.0
 224 bond_angle H    N    CA    115.000 2.0
 225 # end
 226 torsion_flexible N    C-   CA-  N-    180.000 20.
 227 torsion_fixed CA   N    C-   CA-   180.000 2.0
 228 torsion_fixed N    CA   C    CB   -123.000 2.0
 229 torsion_flexible CG   CB   CA   N     180.000 20.
 230 torsion_flexible CD   CG   CB   CA    180.000 20.
 231 torsion_fixed CG   CD   NE2  OE1   180.000 2.0
 232 torsion_flexible NE2  CD   CG   CB      0.000 20.
 233 torsion_flexible C    CA   N    C-    180.000 20.
 234 torsion_fixed CA   C    N+   O     180.000 2.0
 235 residue GLU
 236 bond_distance N    C-      1.329 0.02
 237 bond_distance CA   N       1.458 0.02
 238 bond_distance CB   CA      1.530 0.02
 239 bond_distance CG   CB      1.520 0.02
 240 bond_distance CD   CG      1.516 0.02
 241 bond_distance OE1  CD      1.249 0.02
 242 bond_distance OE2  CD      1.249 0.02
 243 bond_distance C    CA      1.525 0.02
 244 bond_distance O    C       1.231 0.02
 245 bond_angle N    C-   CA-   116.200 2.0
 246 bond_angle CA   N    C-    121.700 2.0
 247 bond_angle CB   CA   N     110.500 2.0
 248 bond_angle CG   CB   CA    114.100 2.0
 249 bond_angle CD   CG   CB    112.600 2.0
 250 bond_angle OE1  CD   CG    118.400 2.0
 251 bond_angle OE2  CD   CG    118.400 2.0
 252 bond_angle OE2  CD   OE1   123.200 2.0
 253 bond_angle C    CA   N     111.200 2.0
 254 bond_angle O    C    CA    120.800 2.0
 255 bond_angle C    CA   CB    110.200 2.0
 256 bond_angle O    C    N+    123.000 2.0
 257 # Peptide-unit
 258 bond_angle H    N    C-    123.300 2.0
 259 bond_angle H    N    CA    115.000 2.0
 260 # end
 261 torsion_flexible N    C-   CA-  N-    180.000 20.
 262 torsion_fixed CA   N    C-   CA-   180.000 2.0
 263 torsion_fixed N    CA   C    CB   -123.000 2.0
 264 torsion_flexible CG   CB   CA   N     180.000 20.
 265 torsion_flexible CD   CG   CB   CA    180.000 20.
 266 torsion_fixed CG   CD   OE2  OE1   180.000 2.0
 267 torsion_flexible OE2  CD   CG   CB      0.000 20.
 268 torsion_flexible C    CA   N    C-    180.000 20.
 269 torsion_fixed CA   C    N+   O     180.000 2.0
 270 residue GLY
 271 bond_distance N    C-      1.329 0.02
 272 bond_distance CA   N       1.451 0.02
 273 bond_distance C    CA      1.525 0.02
 274 bond_distance O    C       1.231 0.02
 275 bond_angle N    C-   CA-   116.200 2.0
 276 bond_angle CA   N    C-    121.700 2.0
 277 bond_angle C    CA   N     111.200 2.0
 278 bond_angle O    C    CA    120.800 2.0
 279 bond_angle C    CA   CB    110.200 2.0
 280 bond_angle O    C    N+    123.000 2.0
 281 # Peptide-unit
 282 bond_angle H    N    C-    123.300 2.0
 283 bond_angle H    N    CA    115.000 2.0
 284 # end
 285 torsion_flexible N    C-   CA-  N-    180.000 20.
 286 torsion_fixed CA   N    C-   CA-   180.000 2.0
 287 torsion_flexible C    CA   N    C-    180.000 20.
 288 torsion_fixed CA   C    N+   O     180.000 2.0
 289 residue HIS
 290 bond_distance N    C-      1.329 0.02
 291 bond_distance CA   N       1.458 0.02
 292 bond_distance CB   CA      1.530 0.02
 293 bond_distance CG   CB      1.549 0.02
 294 #bond_distance CD2  CG      1.354 0.02
 295 bond_distance CD2  CG      1.3599 0.02
 296 #bond_distance ND1  CG      1.378 0.02
 297 bond_distance ND1  CG      1.3819 0.02
 298 #bond_distance CE1  ND1     1.321 0.02
 299 bond_distance CE1  ND1     1.3210 0.02
 300 #bond_distance NE2  CE1     1.321 0.02
 301 bond_distance NE2  CE1     1.3140 0.02
 302 #bond_distance CD2  NE2     1.374 0.02
 303 bond_distance CD2  NE2     1.3746 0.02
 304 bond_distance C    CA      1.525 0.02
 305 bond_distance O    C       1.231 0.02
 306 bond_angle N    C-   CA-   116.200 2.0
 307 bond_angle CA   N    C-    121.700 2.0
 308 bond_angle CB   CA   N     110.500 2.0
 309 bond_angle CG   CB   CA    113.800 2.0
 310 #bond_angle CD2  CG   CB    131.200 2.0
 311 bond_angle CD2  CG   CB    131.360 2.0
 312 bond_angle ND1  CG   CB    122.700 2.0
 313 #bond_angle ND1  CG   CD2   106.100 2.0
 314 bond_angle ND1  CG   CD2   105.940 2.0
 315 #bond_angle CE1  ND1  CG    109.300 2.0
 316 bond_angle CE1  ND1  CG    109.340 2.0
 317 #bond_angle NE2  CE1  ND1   108.400 2.0
 318 bond_angle NE2  CE1  ND1   108.510 2.0
 319 #bond_angle CD2  NE2  CE1   109.000 2.0
 320 bond_angle CD2  NE2  CE1   109.330 2.0
 321 #bond_angle CG   CD2  NE2   107.200 2.0
 322 bond_angle CG   CD2  NE2   106.880 2.0
 323 bond_angle C    CA   N     111.200 2.0
 324 bond_angle C    CA   CB    110.200 2.0
 325 bond_angle O    C    CA    120.800 2.0
 326 bond_angle O    C    N+    123.000 2.0
 327 # Peptide-unit
 328 bond_angle H    N    C-    123.300 2.0
 329 bond_angle H    N    CA    115.000 2.0
 330 # end
 331 # Hydrogens on the 5-ring
 332 bond_angle HE1  CE1  ND1   125.745 2.0
 333 bond_angle HE1  CE1  NE2   125.745 2.0
 334 bond_angle HE2  NE2  CE1   125.335 2.0
 335 bond_angle HE2  NE2  CD2   125.335 2.0
 336 bond_angle HD2  CD2  CG    126.560 2.0
 337 bond_angle HD2  CD2  NE2   126.560 2.0
 338 # end
 339 torsion_flexible N    C-   CA-  N-    180.000 20.
 340 torsion_fixed CA   N    C-   CA-   180.000 2.0
 341 torsion_fixed N    CA   C    CB   -123.000 2.0
 342 torsion_flexible CG   CB   CA   N     180.000 20.
 343 torsion_fixed CB   CG   ND1  CD2   180.000 2.0
 344 torsion_flexible ND1  CG   CB   CA      0.000 20.
 345 torsion_fixed CE1  ND1  CG   CB    180.000 2.0
 346 torsion_fixed NE2  CE1  ND1  CG      0.000 2.0
 347 torsion_fixed CD2  NE2  CE1  ND1     0.000 2.0
 348 torsion_fixed CG   CD2  NE2  CE1     0.000 2.0
 349 torsion_flexible C    CA   N    C-    180.000 20.
 350 torsion_fixed CA   C    N+   O     180.000 2.0
 351 residue ILE
 352 bond_distance N    C-      1.329 0.02
 353 bond_distance CA   N       1.458 0.02
 354 bond_distance CB   CA      1.540 0.02
 355 bond_distance CG2  CB      1.521 0.02
 356 bond_distance CG1  CB      1.530 0.02
 357 bond_distance CD   CG1     1.513 0.02
 358 bond_distance C    CA      1.525 0.02
 359 bond_distance O    C       1.231 0.02
 360 bond_angle N    C-   CA-   116.200 2.0
 361 bond_angle CA   N    C-    121.700 2.0
 362 bond_angle CB   CA   N     111.500 2.0
 363 bond_angle CG2  CB   CA    110.500 2.0
 364 bond_angle CG1  CB   CA    110.400 2.0
 365 bond_angle CG1  CB   CG2   110.400 2.0
 366 bond_angle CD   CG1  CB    113.800 2.0
 367 bond_angle C    CA   N     111.200 2.0
 368 bond_angle C    CA   CB    110.200 2.0
 369 bond_angle O    C    CA    120.800 2.0
 370 bond_angle O    C    N+    123.000 2.0
 371 # Peptide-unit
 372 bond_angle H    N    C-    123.300 2.0
 373 bond_angle H    N    CA    115.000 2.0
 374 # end
 375 torsion_flexible N    C-   CA-  N-    180.000 20.
 376 torsion_fixed CA   N    C-   CA-   180.000 2.0
 377 torsion_fixed N    CA   C    CB   -122.000 2.0
 378 torsion_fixed CA   CB   CG1  CG2  -123.000 2.0
 379 torsion_flexible CG1  CB   CA   N     180.000 20.
 380 torsion_flexible CD   CG1  CB   CA    180.000 20.
 381 torsion_flexible C    CA   N    C-    180.000 20.
 382 torsion_fixed CA   C    N+   O     180.000 2.0
 383 residue LEU
 384 bond_distance N    C-      1.329 0.02
 385 bond_distance CA   N       1.458 0.02
 386 bond_distance CB   CA      1.530 0.02
 387 bond_distance CG   CB      1.530 0.02
 388 bond_distance CD1  CG      1.521 0.02
 389 bond_distance CD2  CG      1.521 0.02
 390 bond_distance C    CA      1.525 0.02
 391 bond_distance O    C       1.231 0.02
 392 bond_angle N    C-   CA-   116.200 2.0
 393 bond_angle CA   N    C-    121.200 2.0
 394 bond_angle CB   CA   N     110.500 2.0
 395 bond_angle CG   CB   CA    116.300 2.0
 396 bond_angle CD1  CG   CB    110.700 2.0
 397 bond_angle CD2  CG   CB    110.700 2.0
 398 bond_angle CD2  CG   CD1   110.700 2.0
 399 bond_angle C    CA   N     111.200 2.0
 400 bond_angle C    CA   CB    110.200 2.0
 401 bond_angle O    C    CA    120.800 2.0
 402 bond_angle O    C    N+    123.000 2.0
 403 # Peptide-unit
 404 bond_angle H    N    C-    123.300 2.0
 405 bond_angle H    N    CA    115.500 2.0
 406 # end
 407 torsion_flexible N    C-   CA-  N-    180.000 20.
 408 torsion_fixed CA   N    C-   CA-   180.000 2.0
 409 torsion_fixed N    CA   C    CB   -123.000 2.0
 410 torsion_flexible CG   CB   CA   N     180.000 20.
 411 torsion_fixed CB   CG   CD2  CD1  -123.000 2.0
 412 torsion_flexible CD2  CG   CB   CA    180.000 20.
 413 torsion_flexible C    CA   N    C-    180.000 20.
 414 torsion_fixed CA   C    N+   O     180.000 2.0
 415 residue LYS
 416 bond_distance N    C-      1.329 0.02
 417 bond_distance CA   N       1.458 0.02
 418 bond_distance CB   CA      1.530 0.02
 419 bond_distance CG   CB      1.520 0.02
 420 bond_distance CD   CG      1.520 0.02
 421 bond_distance CE   CD      1.520 0.02
 422 bond_distance NZ   CE      1.489 0.02
 423 bond_distance C    CA      1.525 0.02
 424 bond_distance O    C       1.231 0.02
 425 bond_angle N    C-   CA-   116.200 2.0
 426 bond_angle CA   N    C-    121.200 2.0
 427 bond_angle CB   CA   N     110.500 2.0
 428 bond_angle CG   CB   CA    114.100 2.0
 429 bond_angle CD   CG   CB    111.300 2.0
 430 bond_angle CE   CD   CG    111.300 2.0
 431 bond_angle NZ   CE   CD    111.900 2.0
 432 bond_angle C    CA   N     111.200 2.0
 433 bond_angle C    CA   CB    110.200 2.0
 434 bond_angle O    C    CA    120.800 2.0
 435 bond_angle O    C    N+    123.000 2.0
 436 # Peptide-unit
 437 bond_angle H    N    C-    123.300 2.0
 438 bond_angle H    N    CA    115.500 2.0
 439 # end
 440 torsion_flexible N    C-   CA-  N-    180.000 20.
 441 torsion_fixed CA   N    C-   CA-   180.000 2.0
 442 torsion_fixed N    CA   C    CB   -123.000 2.0
 443 torsion_flexible CG   CB   CA   N     180.000 20.
 444 torsion_flexible CD   CG   CB   CA    180.000 20.
 445 torsion_flexible CE   CD   CG   CB    180.000 20.
 446 torsion_flexible NZ   CE   CD   CG    180.000 20.
 447 torsion_flexible C    CA   N    C-    180.000 20.
 448 torsion_fixed CA   C    N+   O     180.000 2.0
 449 residue MET
 450 bond_distance N    C-      1.329 0.02
 451 bond_distance CA   N       1.458 0.02
 452 bond_distance CB   CA      1.530 0.02
 453 bond_distance CG   CB      1.520 0.02
 454 bond_distance SD   CG      1.803 0.02
 455 bond_distance CE   SD      1.791 0.02
 456 bond_distance C    CA      1.525 0.02
 457 bond_distance O    C       1.231 0.02
 458 bond_angle N    C-   CA-   116.200 2.0
 459 bond_angle CA   N    C-    121.200 2.0
 460 bond_angle CB   CA   N     110.500 2.0
 461 bond_angle CG   CB   CA    114.100 2.0
 462 bond_angle SD   CG   CB    112.700 2.0
 463 bond_angle CE   SD   CG    100.900 2.0
 464 bond_angle C    CA   N     111.200 2.0
 465 bond_angle O    C    CA    120.800 2.0
 466 bond_angle C    CA   CB    110.200 2.0
 467 bond_angle O    C    N+    123.000 2.0
 468 # Peptide-unit
 469 bond_angle H    N    C-    123.300 2.0
 470 bond_angle H    N    CA    115.500 2.0
 471 # end
 472 torsion_flexible N    C-   CA-  N-    180.000 20.
 473 torsion_fixed CA   N    C-   CA-   180.000 2.0
 474 torsion_fixed N    CA   C    CB   -123.000 2.0
 475 torsion_flexible CG   CB   CA   N     180.000 20.
 476 torsion_flexible SD   CG   CB   CA    180.000 20.
 477 torsion_flexible CE   SD   CG   CB    180.000 20.
 478 torsion_flexible C    CA   N    C-    180.000 20.
 479 torsion_fixed CA   C    N+   O     180.000 2.0
 480 residue PHE
 481 bond_distance N    C-      1.329 0.02
 482 bond_distance CA   N       1.458 0.02
 483 bond_distance CB   CA      1.530 0.02
 484 bond_distance CG   CB      1.502 0.02
 485 #bond_distance CD2  CG      1.384 0.02
 486 bond_distance CD2  CG      1.3806 0.02
 487 #bond_distance CD1  CG      1.384 0.02
 488 bond_distance CD1  CG      1.3806 0.0
 489 #bond_distance CE1  CD1     1.382 0.02
 490 bond_distance CE1  CD1     1.3831 0.0
 491 #bond_distance CZ   CE1     1.382 0.02
 492 bond_distance CZ   CE1     1.3771 0.02
 493 #bond_distance CE2  CZ      1.382 0.02
 494 bond_distance CE2  CZ      1.3801 0.02
 495 #bond_distance CD2  CE2     1.382 0.02
 496 bond_distance CD2  CE2     1.3871 0.02
 497 bond_distance C    CA      1.525 0.02
 498 bond_distance O    C       1.231 0.02
 499 bond_angle N    C-   CA-   116.200 2.0
 500 bond_angle CA   N    C-    121.200 2.0
 501 bond_angle CB   CA   N     110.500 2.0
 502 bond_angle CG   CB   CA    113.800 2.0
 503 #bond_angle CD2  CG   CB    120.700 2.0
 504 bond_angle CD2  CG   CB    120.595 2.0
 505 #bond_angle CD1  CG   CB    120.700 2.0
 506 bond_angle CD1  CG   CB    120.595 2.0
 507 #bond_angle CD1  CG   CD2   118.600 2.0
 508 bond_angle CD1  CG   CD2   118.810 2.0
 509 #bond_angle CE1  CD1  CG    120.700 2.0
 510 bond_angle CE1  CD1  CG    120.630 2.0
 511 #bond_angle CZ   CE1  CD1   120.000 2.0
 512 bond_angle CZ   CE1  CD1   119.990 2.0
 513 #bond_angle CE2  CZ   CE1   120.000 2.0
 514 bond_angle CE2  CZ   CE1   120.200 2.0
 515 #bond_angle CD2  CE2  CZ    120.000 2.0
 516 bond_angle CD2  CE2  CZ    119.240 2.0
 517 #bond_angle CG   CD2  CE2   120.700 2.0
 518 bond_angle CG   CD2  CE2   121.120 2.0
 519 bond_angle C    CA   N     111.200 2.0
 520 bond_angle C    CA   CB    110.200 2.0
 521 bond_angle O    C    CA    120.800 2.0
 522 bond_angle O    C    N+    123.000 2.0
 523 # Peptide-unit
 524 bond_angle H    N    C-    123.300 2.0
 525 bond_angle H    N    CA    115.500 2.0
 526 # end
 527 # Hydrogens on benzene-ring (corrected for lsq-fitted engh-hubers 980930)
 528 bond_angle HD2  CD2  CG    119.440 2.0
 529 bond_angle HD2  CD2  CE2   119.440 2.0
 530 bond_angle HE2  CE2  CD2   120.380 2.0
 531 bond_angle HE2  CE2  CZ    120.380 2.0
 532 bond_angle HZ   CZ   CE2   119.900 2.0
 533 bond_angle HZ   CZ   CE1   119.900 2.0
 534 bond_angle HE1  CE1  CZ    120.005 2.0
 535 bond_angle HE1  CE1  CD1   120.005 2.0
 536 bond_angle HD1  CD1  CE1   119.685 2.0
 537 bond_angle HD1  CD1  CG    119.685 2.0
 538 # end
 539 torsion_flexible N    C-   CA-  N-    180.000 20.
 540 torsion_fixed CA   N    C-   CA-   180.000 2.0
 541 torsion_fixed N    CA   C    CB   -123.000 2.0
 542 torsion_flexible CG   CB   CA   N     180.000 20.
 543 torsion_fixed CB   CG   CD1  CD2   180.000 2.0
 544 torsion_flexible CD1  CG   CB   CA      0.000 20.
 545 torsion_fixed CE1  CD1  CG   CB    180.000 2.0
 546 torsion_fixed CZ   CE1  CD1  CG      0.000 2.0
 547 torsion_fixed CE2  CZ   CE1  CD1     0.000 2.0
 548 torsion_fixed CD2  CE2  CZ   CE1     0.000 2.0
 549 torsion_fixed CG   CD2  CE2  CZ      0.000 2.0
 550 torsion_flexible C    CA   N    C-    180.000 20.
 551 torsion_fixed CA   C    N+   O     180.000 2.0
 552 residue PRO
 553 bond_distance N    C-      1.341 0.02
 554 bond_distance CD   N       1.473 0.02
 555 bond_distance CG   CD      1.503 0.02
 556 bond_distance CA   N       1.466 0.02
 557 bond_distance CB   CA      1.530 0.02
 558 bond_distance CG   CB      1.492 0.02
 559 bond_distance CD   CG      1.503 0.02
 560 bond_distance C    CA      1.525 0.02
 561 bond_distance O    C       1.231 0.02
 562 bond_angle N    C-   CA-   116.900 2.0
 563 bond_angle CD   N    C-    125.000 2.0
 564 bond_angle CG   CD   N     103.200 2.0
 565 bond_angle CA   N    C-    122.600 2.0
 566 # added by Adam 980923
 567 bond_angle CD   N    CA    110.900 2.0
 568 # as measured in rasmol on a proline from O
 569 bond_angle CB   CA   N     103.000 2.0
 570 bond_angle CG   CB   CA    104.500 2.0
 571 bond_angle CD   CG   CB    106.100 2.0
 572 bond_angle C    CA   N     111.800 2.0
 573 bond_angle C    CA   CB    110.200 2.0
 574 bond_angle O    C    CA    120.800 2.0
 575 bond_angle O    C    N+    123.000 2.0
 576 torsion_flexible N    C-   CA-  N-    180.000 20.
 577 torsion_fixed C    N    CA   CD    180.000 2.0
 578 torsion_fixed CG   CD   N    C-   -160.000 2.0
 579 torsion_fixed CA   N    C-   CA-   180.000 2.0
 580 torsion_fixed N    CA   C    CB   -117.000 2.0
 581 torsion_fixed CG   CB   CA   N     -22.000 2.0
 582 torsion_fixed CD   CG   CB   CA     34.000 2.0
 583 torsion_flexible C    CA   N    C-    -60.000 20.
 584 torsion_fixed CA   C    N+   O     180.000 2.0
 585 residue CPR
 586 bond_distance N    C-      1.341 0.02
 587 bond_distance CD   N       1.473 0.02
 588 bond_distance CG   CD      1.503 0.02
 589 bond_distance CA   N       1.466 0.02
 590 bond_distance CB   CA      1.530 0.02
 591 bond_distance CG   CB      1.492 0.02
 592 bond_distance CD   CG      1.503 0.02
 593 bond_distance C    CA      1.525 0.02
 594 bond_distance O    C       1.231 0.02
 595 bond_angle N    C-   CA-   116.900 2.0
 596 bond_angle CD   N    C-    125.000 2.0
 597 bond_angle CG   CD   N     103.200 2.0
 598 bond_angle CA   N    C-    122.600 2.0
 599 bond_angle CB   CA   N     103.000 2.0
 600 bond_angle CG   CB   CA    104.500 2.0
 601 bond_angle CD   CG   CB    106.100 2.0
 602 bond_angle C    CA   N     111.800 2.0
 603 bond_angle C    CA   CB    110.200 2.0
 604 bond_angle O    C    CA    120.800 2.0
 605 bond_angle O    C    N+    123.000 2.0
 606 torsion_flexible N    C-   CA-  N-    180.000 20.
 607 torsion_fixed C    N    CA   CD    180.000 2.0
 608 torsion_fixed CG   CD   N    C-   -160.000 2.0
 609 torsion_fixed CA   N    C-   CA-     0.000 2.0
 610 torsion_fixed N    CA   C    CB   -117.000 2.0
 611 torsion_fixed CG   CB   CA   N     -22.000 2.0
 612 torsion_fixed CD   CG   CB   CA     34.000 2.0
 613 torsion_flexible C    CA   N    C-    -60.000 20.
 614 torsion_fixed CA   C    N+   O     180.000 2.0
 615 residue SER
 616 bond_distance N    C-      1.329 0.02
 617 bond_distance CA   N       1.458 0.02
 618 bond_distance CB   CA      1.530 0.02
 619 bond_distance OG   CB      1.417 0.02
 620 bond_distance C    CA      1.525 0.02
 621 bond_distance O    C       1.231 0.02
 622 bond_angle N    C-   CA-   116.200 2.0
 623 bond_angle CA   N    C-    121.700 2.0
 624 bond_angle CB   CA   N     110.500 2.0
 625 bond_angle OG   CB   CA    111.100 2.0
 626 bond_angle C    CA   N     111.200 2.0
 627 bond_angle C    CA   CB    110.200 2.0
 628 bond_angle O    C    CA    120.800 2.0
 629 bond_angle O    C    N+    123.000 2.0
 630 # Peptide-unit
 631 bond_angle H    N    C-    123.300 2.0
 632 bond_angle H    N    CA    115.000 2.0
 633 # end
 634 torsion_flexible N    C-   CA-  N-    180.000 20.
 635 torsion_fixed CA   N    C-   CA-   180.000 2.0
 636 torsion_fixed N    CA   C    CB   -123.000 2.0
 637 torsion_flexible OG   CB   CA   N     180.000 20.
 638 torsion_flexible C    CA   N    C-    180.000 20.
 639 torsion_fixed CA   C    N+   O     180.000 2.0
 640 residue THR
 641 bond_distance N    C-      1.329 0.02
 642 bond_distance CA   N       1.458 0.02
 643 bond_distance CB   CA      1.530 0.02
 644 bond_distance CG2  CB      1.521 0.02
 645 bond_distance OG1  CB      1.433 0.02
 646 bond_distance C    CA      1.525 0.02
 647 bond_distance O    C       1.231 0.02
 648 bond_angle N    C-   CA-   116.200 2.0
 649 bond_angle CA   N    C-    121.200 2.0
 650 bond_angle CB   CA   N     111.500 2.0
 651 bond_angle CG2  CB   CA    110.500 2.0
 652 bond_angle OG1  CB   CA    109.600 2.0
 653 bond_angle OG1  CB   CG2   110.000 2.0
 654 bond_angle C    CA   N     111.200 2.0
 655 bond_angle C    CA   CB    110.200 2.0
 656 bond_angle O    C    CA    120.800 2.0
 657 bond_angle O    C    N+    123.000 2.0
 658 # Peptide-unit
 659 bond_angle H    N    C-    123.300 2.0
 660 bond_angle H    N    CA    115.500 2.0
 661 # end
 662 torsion_flexible N    C-   CA-  N-    180.000 20.
 663 torsion_fixed CA   N    C-   CA-   180.000 2.0
 664 torsion_fixed N    CA   C    CB   -122.000 2.0
 665 torsion_fixed CA   CB   OG1  CG2  -121.000 2.0
 666 torsion_flexible OG1  CB   CA   N     180.000 20.
 667 torsion_flexible C    CA   N    C-    180.000 20.
 668 torsion_fixed CA   C    N+   O     180.000 2.0
 669 residue TRY
 670 bond_distance N    C-      1.329 0.02
 671 bond_distance CA   N       1.458 0.02
 672 bond_distance CB   CA      1.530 0.02
 673 bond_distance CG   CB      1.498 0.02
 674 bond_distance CD2  CG      1.433 0.02
 675 bond_distance CD1  CG      1.365 0.02
 676 bond_distance NE1  CD1     1.374 0.02
 677 bond_distance CE2  NE1     1.370 0.02
 678 bond_distance CZ2  CE2     1.394 0.02
 679 bond_distance CD2  CE2     1.409 0.02
 680 bond_distance CG   CD2     1.433 0.02
 681 bond_distance CE3  CD2     1.398 0.02
 682 bond_distance CZ3  CE3     1.382 0.02
 683 bond_distance CEH2 CZ3     1.400 0.02
 684 bond_distance CZ2  CEH2    1.368 0.02
 685 bond_distance CE2  CZ2     1.394 0.02
 686 bond_distance C    CA      1.525 0.02
 687 bond_distance O    C       1.231 0.02
 688 bond_angle N    C-   CA-   116.200 2.0
 689 bond_angle CA   N    C-    121.200 2.0
 690 bond_angle CB   CA   N     110.500 2.0
 691 bond_angle CG   CB   CA    113.600 2.0
 692 bond_angle CD2  CG   CB    126.800 2.0
 693 bond_angle CD1  CG   CB    126.900 2.0
 694 bond_angle CD1  CG   CD2   106.300 2.0
 695 bond_angle NE1  CD1  CG    110.200 2.0
 696 bond_angle CE2  NE1  CD1   108.900 2.0
 697 bond_angle CZ2  CE2  NE1   130.100 2.0
 698 bond_angle CD2  CE2  NE1   107.400 2.0
 699 bond_angle CG   CD2  CE2   107.200 2.0
 700 bond_angle CE3  CD2  CE2   118.800 2.0
 701 bond_angle CZ3  CE3  CD2   118.600 2.0
 702 bond_angle CEH2 CZ3  CE3   121.100 2.0
 703 bond_angle CZ2  CEH2 CZ3   121.500 2.0
 704 bond_angle CE2  CZ2  CEH2  117.500 2.0
 705 bond_angle C    CA   N     111.200 2.0
 706 bond_angle C    CA   CB    110.200 2.0
 707 bond_angle O    C    CA    120.800 2.0
 708 bond_angle O    C    N+    123.000 2.0
 709 # Peptide-unit
 710 bond_angle H    N    C-    123.300 2.0
 711 bond_angle H    N    CA    115.500 2.0
 712 # end
 713 torsion_flexible N    C-   CA-  N-    180.000 20.
 714 torsion_fixed CA   N    C-   CA-   180.000 2.0
 715 torsion_fixed N    CA   C    CB   -123.000 2.0
 716 torsion_flexible CG   CB   CA   N     180.000 20.
 717 torsion_fixed CB   CG   CD1  CD2   180.000 2.0
 718 torsion_flexible CD1  CG   CB   CA      0.000 20.
 719 torsion_fixed NE1  CD1  CG   CB    180.000 2.0
 720 torsion_fixed CE2  NE1  CD1  CG      0.000 2.0
 721 torsion_fixed NE1  CE2  CD2  CZ2   180.000 2.0
 722 torsion_fixed CD2  CE2  NE1  CD1     0.000 2.0
 723 torsion_fixed CE2  CD2  CE3  CG    180.000 2.0
 724 torsion_fixed CE3  CD2  CE2  NE1   180.000 2.0
 725 torsion_fixed CZ3  CE3  CD2  CE2     0.000 2.0
 726 torsion_fixed CEH2 CZ3  CE3  CD2     0.000 2.0
 727 torsion_fixed CZ2  CEH2 CZ3  CE3     0.000 2.0
 728 torsion_fixed CE2  CZ2  CEH2 CZ3     0.000 2.0
 729 torsion_flexible C    CA   N    C-    180.000 20.
 730 torsion_fixed CA   C    N+   O     180.000 2.0
 731 residue TRP
 732 bond_distance N    C-      1.329 0.02
 733 bond_distance CA   N       1.458 0.02
 734 bond_distance CB   CA      1.530 0.02
 735 bond_distance CG   CB      1.498 0.02
 736 #bond_distance CD2  CG      1.433 0.02
 737 bond_distance CD2  CG      1.4375 0.02
 738 #bond_distance CD1  CG      1.365 0.02
 739 bond_distance CD1  CG      1.3642 0.02
 740 #bond_distance NE1  CD1     1.374 0.02
 741 bond_distance NE1  CD1     1.3762 0.02
 742 #bond_distance CE2  NE1     1.370 0.02
 743 bond_distance CE2  NE1     1.3680 0.02
 744 #bond_distance CZ2  CE2     1.394 0.02
 745 bond_distance CZ2  CE2     1.3909 0.02
 746 #bond_distance CD2  CE2     1.409 0.02
 747 bond_distance CD2  CE2     1.4132 0.02
 748 #bond_distance CE3  CD2     1.398 0.02
 749 bond_distance CE3  CD2     1.4009 0.02
 750 #bond_distance CZ3  CE3     1.382 0.02
 751 bond_distance CZ3  CE3     1.3819 0.02
 752 #bond_distance CH2  CZ3     1.400 0.02
 753 bond_distance CH2  CZ3     1.3928 0.02
 754 #bond_distance CZ2  CH2     1.368 0.02
 755 bond_distance CZ2  CH2     1.3701 0.02
 756 bond_distance C    CA      1.525 0.02
 757 bond_distance O    C       1.231 0.02
 758 bond_angle N    C-   CA-   116.200 2.0
 759 bond_angle CA   N    C-    121.200 2.0
 760 bond_angle CB   CA   N     110.500 2.0
 761 bond_angle CG   CB   CA    113.600 2.0
 762 #bond_angle CD2  CG   CB    126.800 2.0
 763 bond_angle CD2  CG   CB    126.865 2.0
 764 #bond_angle CD1  CG   CB    126.900 2.0
 765 bond_angle CD1  CG   CB    126.865 2.0
 766 #bond_angle CD1  CG   CD2   106.300 2.0
 767 bond_angle CD1  CG   CD2   106.270 2.0
 768 #bond_angle NE1  CD1  CG    110.200 2.0
 769 bond_angle NE1  CD1  CG    110.210 2.0
 770 #bond_angle CE2  NE1  CD1   108.900 2.0
 771 bond_angle CE2  NE1  CD1   108.950 2.0
 772 #bond_angle CZ2  CE2  NE1   130.100 2.0
 773 bond_angle CZ2  CE2  NE1   130.470 2.0
 774 #bond_angle CD2  CE2  NE1   107.400 2.0
 775 bond_angle CD2  CE2  NE1   107.570 2.0
 776 # added by Adam 980923 complementary angles
 777 #bond_angle CZ2 CE2  CD2   122.500 2.0
 778 bond_angle CZ2  CE2  CD2   121.960 2.0
 779 #bond_angle CG   CD2  CE3   134.000 2.0
 780 bond_angle CG   CD2  CE3   133.940 2.0
 781 # end
 782 #bond_angle CG   CD2  CE2   107.200 2.0
 783 bond_angle CG   CD2  CE2   107.000 2.0
 784 #bond_angle CE3  CD2  CE2   118.800 2.0
 785 bond_angle CE3  CD2  CE2   119.060 2.0
 786 #bond_angle CZ3  CE3  CD2   118.600 2.0
 787 bond_angle CZ3  CE3  CD2   118.240 2.0
 788 #bond_angle CH2  CZ3  CE3   121.100 2.0
 789 bond_angle CH2  CZ3  CE3   121.710 2.0
 790 #bond_angle CZ2  CH2  CZ3   121.500 2.0
 791 bond_angle CZ2  CH2  CZ3   121.260 2.0
 792 #bond_angle CE2  CZ2  CH2   117.500 2.0
 793 bond_angle CE2  CZ2  CH2   117.770 2.0
 794 bond_angle C    CA   N     111.200 2.0
 795 bond_angle C    CA   CB    110.200 2.0
 796 bond_angle O    C    CA    120.800 2.0
 797 bond_angle O    C    N+    123.000 2.0
 798 # Peptide-unit
 799 bond_angle H    N    C-    123.300 2.0
 800 bond_angle H    N    CA    115.500 2.0
 801 # end
 802 # Hydrogen angles on trp-unit (corrected for lsq-fitted enghubers 980930)
 803 bond_angle HE1  NE1  CD1   125.525 2.0
 804 bond_angle HE1  NE1  CE2   125.525 2.0
 805 bond_angle HD1  CD1  CG    124.895 2.0
 806 bond_angle HD1  CD1  NE1   124.895 2.0
 807 bond_angle HZ2  CZ2  CE2   121.115 2.0
 808 bond_angle HZ2  CZ2  CH2   121.115 2.0
 809 bond_angle HH2  CH2  CZ2   119.370 2.0
 810 bond_angle HH2  CH2  CZ3   119.370 2.0
 811 bond_angle HZ3  CZ3  CH2   119.145 2.0
 812 bond_angle HZ3  CZ3  CE3   119.145 2.0
 813 bond_angle HE3  CE3  CZ3   120.880 2.0
 814 bond_angle HE3  CE3  CD2   120.880 2.0
 815 # end
 816 #Hydrogen bonds and angles
 817 bond_distance HE1  NE1     1.000 0.02
 818 bond_distance HD1  CD1     1.000 0.02
 819 bond_distance HZ2  CZ2     1.000 0.02
 820 bond_distance HH2  CH2     1.000 0.02
 821 bond_distance HZ3  CZ3     1.000 0.02
 822 bond_distance HE3  CE3     1.000 0.02
 823 # end
 824 torsion_flexible N    C-   CA-  N-    180.000 20.
 825 torsion_fixed CA   N    C-   CA-   180.000 2.0
 826 torsion_fixed N    CA   C    CB   -123.000 2.0
 827 torsion_flexible CG   CB   CA   N     180.000 20.
 828 torsion_fixed CB   CG   CD1  CD2   180.000 2.0
 829 torsion_flexible CD1  CG   CB   CA      0.000 20.
 830 torsion_fixed NE1  CD1  CG   CB    180.000 2.0
 831 torsion_fixed CE2  NE1  CD1  CG      0.000 2.0
 832 torsion_fixed NE1  CE2  CD2  CZ2   180.000 2.0
 833 torsion_fixed CD2  CE2  NE1  CD1     0.000 2.0
 834 torsion_fixed CE2  CD2  CE3  CG    180.000 2.0
 835 torsion_fixed CE3  CD2  CE2  NE1   180.000 2.0
 836 torsion_fixed CZ3  CE3  CD2  CE2     0.000 2.0
 837 torsion_fixed CH2  CZ3  CE3  CD2     0.000 2.0
 838 torsion_fixed CZ2  CH2  CZ3  CE3     0.000 2.0
 839 torsion_fixed CE2  CZ2  CH2  CZ3     0.000 2.0
 840 torsion_flexible C    CA   N    C-    180.000 20.
 841 torsion_fixed CA   C    N+   O     180.000 2.0
 842 residue TYR
 843 bond_distance N    C-      1.329 0.02
 844 bond_distance CA   N       1.458 0.02
 845 bond_distance CB   CA      1.530 0.02
 846 bond_distance CG   CB      1.512 0.02
 847 #bond_distance CD2  CG      1.389 0.02
 848 bond_distance CD2  CG      1.3844 0.02
 849 #bond_distance CD1  CG      1.389 0.02
 850 bond_distance CD1  CG      1.3880 0.02
 851 #bond_distance CE1  CD1     1.382 0.02
 852 bond_distance CE1  CD1     1.3788 0.02
 853 #bond_distance CZ   CE1     1.378 0.02
 854 bond_distance CZ   CE1     1.3861 0.02
 855 bond_distance OH   CZ      1.376 0.02
 856 #bond_distance CE2  CZ      1.378 0.02
 857 bond_distance CE2  CZ      1.3780 0.02
 858 #bond_distance CD2  CE2     1.382 0.02
 859 bond_distance CD2  CE2     1.3903 0.02
 860 bond_distance C    CA      1.525 0.02
 861 bond_distance O    C       1.231 0.02
 862 # The sum of the angles in the benzene ring is
 863 # 720.3 degrees!!! Correct? With lsq-fitted enghubers
 864 # it is 720.01 ...
 865 bond_angle N    C-   CA-   116.200 2.0
 866 bond_angle CA   N    C-    121.200 2.0
 867 bond_angle CB   CA   N     110.500 2.0
 868 bond_angle CG   CB   CA    113.900 2.0
 869 #bond_angle CD2  CG   CB    120.800 2.0
 870 bond_angle CD2  CG   CB    120.825 2.0
 871 #bond_angle CD1  CG   CB    120.800 2.0
 872 bond_angle CD1  CG   CB    120.825 2.0
 873 #bond_angle CD1  CG   CD2   118.400 2.0
 874 bond_angle CD1  CG   CD2   118.350 2.0
 875 #bond_angle CE1  CD1  CG    121.200 2.0
 876 bond_angle CE1  CD1  CG    121.250 2.0
 877 #bond_angle CZ   CE1  CD1   119.600 2.0
 878 bond_angle CZ   CE1  CD1   119.580 2.0
 879 bond_angle OH   CZ   CE1   119.865 2.0
 880 #bond_angle CE2  CZ   CE1   120.300 2.0
 881 bond_angle CE2  CZ   CE1   120.270 2.0
 882 bond_angle CE2  CZ   OH    119.865 2.0
 883 #bond_angle CD2  CE2  CZ    119.600 2.0
 884 bond_angle CD2  CE2  CZ    119.480 2.0
 885 #bond_angle CG   CD2  CE2   121.200 2.0
 886 bond_angle CG   CD2  CE2   121.080 2.0
 887 bond_angle C    CA   N     111.200 2.0
 888 bond_angle C    CA   CB    110.200 2.0
 889 bond_angle O    C    CA    120.800 2.0
 890 bond_angle O    C    N+    123.000 2.0
 891 # Peptide-unit
 892 bond_angle H    N    C-    123.300 2.0
 893 bond_angle H    N    CA    115.500 2.0
 894 # end
 895 # Hydrogens on benzene-ring
 896 bond_angle HE1  CE1  CZ    120.210 2.0
 897 bond_angle HE1  CE1  CD1   120.210 2.0
 898 bond_angle HD1  CD1  CE1   119.375 2.0
 899 bond_angle HD1  CD1  CG    119.375 2.0
 900 bond_angle HD2  CD2  CG    119.460 2.0
 901 bond_angle HD2  CD2  CE2   119.460 2.0
 902 bond_angle HE2  CE2  CD2   120.260 2.0
 903 bond_angle HE2  CE2  CZ    120.260 2.0
 904 # end
 905 torsion_flexible N    C-   CA-  N-    180.000 20.
 906 torsion_fixed CA   N    C-   CA-   180.000 2.0
 907 torsion_fixed N    CA   C    CB   -123.000 2.0
 908 torsion_flexible CG   CB   CA   N     180.000 20.
 909 torsion_fixed CB   CG   CD1  CD2   180.000 2.0
 910 torsion_flexible CD1  CG   CB   CA      0.000 20.
 911 torsion_fixed CE1  CD1  CG   CB    180.000 2.0
 912 torsion_fixed CZ   CE1  CD1  CG      0.000 2.0
 913 torsion_fixed CE1  CZ   CE2  OH    180.000 2.0
 914 torsion_fixed CE2  CZ   CE1  CD1     0.000 2.0
 915 torsion_fixed CD2  CE2  CZ   CE1     0.000 2.0
 916 torsion_fixed CG   CD2  CE2  CZ      0.000 2.0
 917 torsion_flexible C    CA   N    C-    180.000 20.
 918 torsion_fixed CA   C    N+   O     180.000 2.0
 919 residue VAL
 920 bond_distance N    C-      1.329 0.02
 921 bond_distance CA   N       1.458 0.02
 922 bond_distance CB   CA      1.540 0.02
 923 bond_distance CG1  CB      1.521 0.02
 924 bond_distance CG2  CB      1.521 0.02
 925 bond_distance C    CA      1.525 0.02
 926 bond_distance O    C       1.231 0.02
 927 bond_angle N    C-   CA-   116.200 2.0
 928 bond_angle CA   N    C-    121.200 2.0
 929 bond_angle CB   CA   N     111.500 2.0
 930 bond_angle CG1  CB   CA    110.500 2.0
 931 bond_angle CG2  CB   CA    110.500 2.0
 932 bond_angle CG1  CB   CG2   110.5   2.
 933 bond_angle C    CA   N     111.200 2.0
 934 bond_angle C    CA   CB    110.200 2.0
 935 bond_angle O    C    CA    120.800 2.0
 936 bond_angle O    C    N+    123.000 2.0
 937 # Peptide-unit
 938 bond_angle H    N    C-    123.300 2.0
 939 bond_angle H    N    CA    115.500 2.0
 940 # end
 941 torsion_flexible N    C-   CA-  N-    180.000 20.
 942 torsion_fixed CA   N    C-   CA-   180.000 2.0
 943 torsion_fixed N    CA   C    CB   -123.000 2.0
 944 torsion_fixed CA   CB   CG2  CG1  -123.000 2.0
 945 torsion_flexible CG2  CB   CA   N     180.000 20.
 946 torsion_flexible C    CA   N    C-    180.000 20.
 947 torsion_fixed CA   C    N+   O     180.000 2.0
 948 residue CYH
 949 bond_distance N    C-      1.329 0.02
 950 bond_distance CA   N       1.458 0.02
 951 bond_distance CB   CA      1.530 0.02
 952 bond_distance SG   CB      1.808 0.02
 953 bond_distance C    CA      1.525 0.02
 954 bond_distance O    C       1.231 0.02
 955 bond_angle N    C-   CA-   116.200 2.0
 956 bond_angle CA   N    C-    121.700 2.0
 957 bond_angle CB   CA   N     110.500 2.0
 958 bond_angle SG   CB   CA    114.400 2.0
 959 bond_angle C    CA   N     111.200 2.0
 960 bond_angle O    C    CA    120.800 2.0
 961 bond_angle O    C    N+    123.000 2.0
 962 # Peptide-unit
 963 bond_angle H    N    C-    123.300 2.0
 964 bond_angle H    N    CA    115.000 2.0
 965 # end
 966 torsion_flexible N    C-   CA-  N-    180.000 20.
 967 torsion_fixed CA   N    C-   CA-   180.000 2.0
 968 torsion_fixed N    CA   C    CB   -123.000 2.0
 969 torsion_flexible SG   CB   CA   N     180.000 20.
 970 torsion_flexible C    CA   N    C-    180.000 20.
 971 torsion_fixed CA   C    N+   O     180.000 2.0
 972 residue CSM
 973 bond_distance N    C-      1.320 0.02
 974 bond_distance CA   N       1.470 0.02
 975 bond_distance CB   CA      1.530 0.02
 976 bond_distance SG   CB      1.820 0.02
 977 bond_distance C    CA      1.530 0.02
 978 bond_distance O    C       1.240 0.02
 979 bond_angle N    C-   CA-   114.000 2.0
 980 bond_angle CA   N    C-    123.000 2.0
 981 bond_angle CB   CA   N     110.000 2.0
 982 bond_angle SG   CB   CA    113.000 2.0
 983 bond_angle C    CA   N     110.000 2.0
 984 bond_angle O    C    CA    121.000 2.0
 985 bond_angle C    CA   CB    110.200 2.0
 986 bond_angle O    C    N+    123.000 2.0
 987 torsion_flexible N    C-   CA-  N-    180.000 20.
 988 torsion_fixed CA   N    C-   CA-   180.000 2.0
 989 torsion_fixed N    CA   C    CB   -123.000 2.0
 990 torsion_flexible SG   CB   CA   N     180.000 20.
 991 torsion_flexible C    CA   N    C-    180.000 20.
 992 torsion_fixed CA   C    N+   O     180.000 2.0
 993 residue NAD3
 994 bond_distance N9A  C8A     1.360 0.02
 995 bond_distance C4A  N9A     1.380 0.02
 996 bond_distance C5A  C4A     1.380 0.02
 997 bond_distance N7A  C5A     1.380 0.02
 998 bond_distance C8A  N7A     1.330 0.02
 999 bond_distance N9A  C8A     1.360 0.02
1000 bond_distance N3A  C4A     1.350 0.02
1001 bond_distance C2A  N3A     1.300 0.02
1002 bond_distance N1A  C2A     1.370 0.02
1003 bond_distance C6A  N1A     1.360 0.02
1004 bond_distance N10A C6A     1.330 0.02
1005 bond_distance C5A  C6A     1.410 0.02
1006 bond_distance C6A  C5A     1.410 0.02
1007 bond_distance N1A  C6A     1.360 0.02
1008 bond_distance C2A  N1A     1.370 0.02
1009 bond_distance C1R  N9A     1.460 0.02
1010 bond_distance O5R  C1R     1.400 0.02
1011 bond_distance C4R  O5R     1.450 0.02
1012 bond_distance C2R  C1R     1.520 0.02
1013 bond_distance O2R  C2R     1.440 0.02
1014 bond_distance C3R  C2R     1.530 0.02
1015 bond_distance O3R  C3R     1.440 0.02
1016 bond_distance C4R  C3R     1.520 0.02
1017 bond_distance O5R  C4R     1.450 0.02
1018 bond_distance C1R  O5R     1.400 0.02
1019 bond_distance C5R  C4R     1.510 0.02
1020 bond_distance O6R  C5R     1.440 0.02
1021 bond_distance PA   O6R     1.600 0.02
1022 bond_distance OP1A PA      1.480 0.02
1023 bond_distance OP2A PA      1.480 0.02
1024 bond_distance OP3  PA      1.560 0.02
1025 bond_distance PN   OP3     1.650 0.02
1026 bond_distance OP1N PN      1.480 0.02
1027 bond_distance OP2N PN      1.480 0.02
1028 bond_distance O6Q  PN      1.600 0.02
1029 bond_distance C5Q  O6Q     1.440 0.02
1030 bond_distance C4Q  C5Q     1.510 0.02
1031 bond_distance O5Q  C4Q     1.450 0.02
1032 bond_distance C1Q  O5Q     1.400 0.02
1033 bond_distance C3Q  C4Q     1.520 0.02
1034 bond_distance O3Q  C3Q     1.440 0.02
1035 bond_distance C2Q  C3Q     1.530 0.02
1036 bond_distance O2Q  C2Q     1.440 0.02
1037 bond_distance C1Q  C2Q     1.520 0.02
1038 bond_distance O5Q  C1Q     1.400 0.02
1039 bond_distance C4Q  O5Q     1.450 0.02
1040 bond_distance N1N  C1Q     1.470 0.02
1041 bond_distance C6N  N1N     1.390 0.02
1042 bond_distance C5N  C6N     1.360 0.02
1043 bond_distance C4N  C5N     1.400 0.02
1044 bond_distance C3N  C4N     1.420 0.02
1045 bond_distance C2N  C3N     1.370 0.02
1046 bond_distance C2N  N1N     1.350 0.02
1047 bond_distance C3N  C2N     1.370 0.02
1048 bond_distance C4N  C3N     1.420 0.02
1049 bond_distance C5N  C4N     1.400 0.02
1050 bond_distance C7N  C3N     1.580 0.02
1051 bond_distance O1N  C7N     1.220 0.02
1052 bond_distance N2N  C7N     1.350 0.02
1053 bond_angle C4A  N9A  C8A   106.000 2.0
1054 bond_angle C5A  C4A  N9A   106.000 2.0
1055 bond_angle N7A  C5A  C4A   111.000 2.0
1056 bond_angle C8A  N7A  C5A   104.000 2.0
1057 bond_angle N9A  C8A  N7A   113.000 2.0
1058 bond_angle N3A  C4A  N9A   127.000 2.0
1059 bond_angle C2A  N3A  C4A   111.000 2.0
1060 bond_angle N1A  C2A  N3A   129.000 2.0
1061 bond_angle C6A  N1A  C2A   119.000 2.0
1062 bond_angle N10A C6A  N1A   119.000 2.0
1063 bond_angle C5A  C6A  N1A   117.000 2.0
1064 bond_angle C6A  C5A  C4A   117.000 2.0
1065 bond_angle N1A  C6A  C5A   117.000 2.0
1066 bond_angle C2A  N1A  C6A   119.000 2.0
1067 bond_angle C1R  N9A  C8A   129.000 2.0
1068 bond_angle O5R  C1R  N9A   111.000 2.0
1069 bond_angle C4R  O5R  C1R   110.000 2.0
1070 bond_angle C2R  C1R  N9A   113.000 2.0
1071 bond_angle O2R  C2R  C1R   111.000 2.0
1072 bond_angle C3R  C2R  C1R   103.000 2.0
1073 bond_angle O3R  C3R  C2R   116.000 2.0
1074 bond_angle C4R  C3R  C2R   100.000 2.0
1075 bond_angle O5R  C4R  C3R   105.000 2.0
1076 bond_angle C1R  O5R  C4R   110.000 2.0
1077 bond_angle C5R  C4R  C3R   116.000 2.0
1078 bond_angle O6R  C5R  C4R   110.000 2.0
1079 bond_angle PA   O6R  C5R   119.000 2.0
1080 bond_angle OP1A PA   O6R   110.000 2.0
1081 bond_angle OP2A PA   O6R   110.000 2.0
1082 bond_angle OP3  PA   O6R   101.000 2.0
1083 bond_angle PN   OP3  PA    133.000 2.0
1084 bond_angle OP1N PN   OP3   110.000 2.0
1085 bond_angle OP2N PN   OP3   110.000 2.0
1086 bond_angle O6Q  PN   OP3   101.000 2.0
1087 bond_angle C5Q  O6Q  PN    119.000 2.0
1088 bond_angle C4Q  C5Q  O6Q   110.000 2.0
1089 bond_angle O5Q  C4Q  C5Q   109.000 2.0
1090 bond_angle C1Q  O5Q  C4Q   110.000 2.0
1091 bond_angle C3Q  C4Q  C5Q   116.000 2.0
1092 bond_angle O3Q  C3Q  C4Q   115.000 2.0
1093 bond_angle C2Q  C3Q  C4Q   100.000 2.0
1094 bond_angle O2Q  C2Q  C3Q   108.000 2.0
1095 bond_angle C1Q  C2Q  C3Q   103.000 2.0
1096 bond_angle O5Q  C1Q  C2Q   106.000 2.0
1097 bond_angle C4Q  O5Q  C1Q   110.000 2.0
1098 bond_angle N1N  C1Q  C2Q   113.000 2.0
1099 bond_angle C6N  N1N  C1Q   120.000 2.0
1100 bond_angle C5N  C6N  N1N   113.000 2.0
1101 bond_angle C4N  C5N  C6N   128.000 2.0
1102 bond_angle C3N  C4N  C5N   113.000 2.0
1103 bond_angle C2N  C3N  C4N   123.000 2.0
1104 bond_angle C2N  N1N  C1Q   120.000 2.0
1105 bond_angle C3N  C2N  N1N   120.000 2.0
1106 bond_angle C4N  C3N  C2N   123.000 2.0
1107 bond_angle C5N  C4N  C3N   113.000 2.0
1108 bond_angle C7N  C3N  C2N   122.000 2.0
1109 bond_angle O1N  C7N  C3N   120.000 2.0
1110 bond_angle N2N  C7N  C3N   116.000 2.0
1111 torsion_fixed C8A  N9A  C1R  C4A   180.000 2.0
1112 torsion_fixed N9A  C4A  N3A  C5A   180.000 2.0
1113 torsion_fixed C4A  C5A  C6A  N7A   180.000 2.0
1114 torsion_fixed C8A  N7A  C5A  C4A     0.000 2.0
1115 torsion_fixed N9A  C8A  N7A  C5A     0.000 2.0
1116 torsion_fixed N3A  C4A  N9A  C8A   180.000 2.0
1117 torsion_fixed C2A  N3A  C4A  N9A   180.000 2.0
1118 torsion_fixed N1A  C2A  N3A  C4A     0.000 2.0
1119 torsion_fixed C6A  N1A  C2A  N3A     0.000 2.0
1120 torsion_fixed N1A  C6A  C5A  N10A  180.000 2.0
1121 torsion_fixed C5A  C6A  N1A  C2A     0.000 2.0
1122 torsion_fixed C6A  C5A  C4A  N9A   180.000 2.0
1123 torsion_fixed N1A  C6A  C5A  C4A     0.000 2.0
1124 torsion_fixed C2A  N1A  C6A  C5A     0.000 2.0
1125 torsion_fixed N9A  C1R  C2R  O5R   120.000 2.0
1126 torsion_fixed C4R  O5R  C1R  N9A  -144.000 2.0
1127 torsion_flexible C2R  C1R  N9A  C8A     0.000 20.
1128 torsion_fixed C1R  C2R  C3R  O2R   120.000 2.0
1129 torsion_fixed C3R  C2R  C1R  N9A   157.000 2.0
1130 torsion_fixed C2R  C3R  C4R  O3R   120.000 2.0
1131 torsion_fixed C4R  C3R  C2R  C1R   -35.000 2.0
1132 torsion_fixed C3R  C4R  C5R  O5R   120.000 2.0
1133 torsion_fixed C1R  O5R  C4R  C3R     0.000 2.0
1134 torsion_fixed C5R  C4R  C3R  C2R   -98.000 2.0
1135 torsion_flexible O6R  C5R  C4R  C3R   180.000 20.
1136 torsion_flexible PA   O6R  C5R  C4R   180.000 20.
1137 torsion_fixed O6R  PA   OP3  OP1A -120.000 2.0
1138 torsion_flexible OP2A PA   O6R  C5R   120.000 20.
1139 torsion_flexible OP3  PA   O6R  C5R   180.000 20.
1140 torsion_flexible PN   OP3  PA   O6R   180.000 20.
1141 torsion_fixed OP3  PN   O6Q  OP1N -120.000 2.0
1142 torsion_flexible OP2N PN   OP3  PA    120.000 20.
1143 torsion_flexible O6Q  PN   OP3  PA    180.000 20.
1144 torsion_flexible C5Q  O6Q  PN   OP3   180.000 20.
1145 torsion_flexible C4Q  C5Q  O6Q  PN    180.000 20.
1146 torsion_fixed C5Q  C4Q  C3Q  O5Q  -120.000 2.0
1147 torsion_fixed C1Q  O5Q  C4Q  C5Q   120.000 2.0
1148 torsion_flexible C3Q  C4Q  C5Q  O6Q   180.000 20.
1149 torsion_fixed C4Q  C3Q  C2Q  O3Q  -120.000 2.0
1150 torsion_fixed C2Q  C3Q  C4Q  C5Q   -98.000 2.0
1151 torsion_fixed C3Q  C2Q  C1Q  O2Q  -120.000 2.0
1152 torsion_fixed C1Q  C2Q  C3Q  C4Q   -36.000 2.0
1153 torsion_fixed C2Q  C1Q  N1N  O5Q  -120.000 2.0
1154 torsion_fixed C4Q  O5Q  C1Q  C2Q   -24.000 2.0
1155 torsion_fixed N1N  C1Q  C2Q  C3Q   157.000 2.0
1156 torsion_fixed C1Q  N1N  C2N  C6N   180.000 2.0
1157 torsion_fixed C5N  C6N  N1N  C1Q   180.000 2.0
1158 torsion_fixed C4N  C5N  C6N  N1N     0.000 2.0
1159 torsion_fixed C3N  C4N  C5N  C6N     0.000 2.0
1160 torsion_fixed C2N  C3N  C4N  C5N     0.000 2.0
1161 torsion_flexible C2N  N1N  C1Q  C2Q     0.000 20.
1162 torsion_fixed C3N  C2N  N1N  C1Q   180.000 2.0
1163 torsion_fixed C2N  C3N  C7N  C4N   180.000 2.0
1164 torsion_fixed C5N  C4N  C3N  C2N     0.000 2.0
1165 torsion_fixed C7N  C3N  C2N  N1N   180.000 2.0
1166 torsion_fixed C3N  C7N  N2N  O1N   180.000 2.0
1167 torsion_flexible N2N  C7N  C3N  C2N     0.000 20.
1168 residue SO4
1169 bond_distance O1   S       1.450 0.02
1170 bond_distance O2   S       1.450 0.02
1171 bond_distance O3   S       1.450 0.02
1172 bond_distance O4   S       1.450 0.02
1173 bond_angle    O1   S   O2  110. 2.
1174 bond_angle    O1   S   O3  110. 2.
1175 bond_angle    O1   S   O4  110. 2.
1176 bond_angle    O2   S   O3  110. 2.
1177 bond_angle    O2   S   O4  110. 2.
1178 bond_angle    O3   S   O4  110. 2.