MyFile looks like this. So I have two sets: 1 to 474 under A and under B I have another set. With your program Newfile is replaced by B set of values. How do I make it to take A set first and go to B set.
Please explain in your program what is happening while in NEWF.
Thank you very much.
IN CHAIN A RESIDUE 1 HAS ENERGY 28.8216
IN CHAIN A RESIDUE 2 HAS ENERGY 24.9274
IN CHAIN A RESIDUE 3 HAS ENERGY 19.0884
IN CHAIN A RESIDUE 4 HAS ENERGY -27.6978
IN CHAIN A RESIDUE 5 HAS ENERGY 34.8558
IN CHAIN A RESIDUE 6 HAS ENERGY 17.9725
IN CHAIN A RESIDUE 7 HAS ENERGY 29.0379
IN CHAIN A RESIDUE 8 HAS ENERGY 13.7192
IN CHAIN A RESIDUE 9 HAS ENERGY 15.3481
IN CHAIN A RESIDUE 10 HAS ENERGY -7.55393
IN CHAIN A RESIDUE 11 HAS ENERGY -5.87837
IN CHAIN A RESIDUE 12 HAS ENERGY 40.7543
IN CHAIN A RESIDUE 13 HAS ENERGY -11.5488
IN CHAIN A RESIDUE 14 HAS ENERGY -11.7673
IN CHAIN A RESIDUE 15 HAS ENERGY 14.1687
IN CHAIN A RESIDUE 16 HAS ENERGY 11.9031
IN CHAIN A RESIDUE 17 HAS ENERGY 17.5699
IN CHAIN A RESIDUE 18 HAS ENERGY 13.3171
IN CHAIN A RESIDUE 19 HAS ENERGY 23.1279
IN CHAIN A RESIDUE 20 HAS ENERGY -127.087
IN CHAIN A RESIDUE 21 HAS ENERGY -9.26265
IN CHAIN A RESIDUE 22 HAS ENERGY 23.0578
IN CHAIN A RESIDUE 23 HAS ENERGY 23.0025
IN CHAIN A RESIDUE 24 HAS ENERGY -7.90998
IN CHAIN A RESIDUE 25 HAS ENERGY -132.431
IN CHAIN A RESIDUE 26 HAS ENERGY 22.9115
IN CHAIN A RESIDUE 27 HAS ENERGY 13.9404
IN CHAIN A RESIDUE 28 HAS ENERGY 23.2166
IN CHAIN A RESIDUE 29 HAS ENERGY 12.1474
IN CHAIN A RESIDUE 30 HAS ENERGY 20.4866
IN CHAIN A RESIDUE 31 HAS ENERGY 28.1919
IN CHAIN A RESIDUE 32 HAS ENERGY 18.0856
IN CHAIN A RESIDUE 33 HAS ENERGY 17.7136
IN CHAIN A RESIDUE 34 HAS ENERGY -127.534
IN CHAIN A RESIDUE 35 HAS ENERGY 21.7091
IN CHAIN A RESIDUE 36 HAS ENERGY 28.8717
IN CHAIN A RESIDUE 37 HAS ENERGY -7.22079
IN CHAIN A RESIDUE 38 HAS ENERGY 17.6672
IN CHAIN A RESIDUE 39 HAS ENERGY 26.7344
IN CHAIN A RESIDUE 40 HAS ENERGY 14.641
IN CHAIN A RESIDUE 41 HAS ENERGY 28.5696
IN CHAIN A RESIDUE 42 HAS ENERGY 36.0153
IN CHAIN A RESIDUE 43 HAS ENERGY 12.3074
IN CHAIN A RESIDUE 44 HAS ENERGY 25.9277
IN CHAIN A RESIDUE 45 HAS ENERGY 25.7445
IN CHAIN A RESIDUE 46 HAS ENERGY 36.2157
IN CHAIN A RESIDUE 47 HAS ENERGY 31.0277
IN CHAIN A RESIDUE 48 HAS ENERGY 24.8019
IN CHAIN A RESIDUE 49 HAS ENERGY 30.3715
IN CHAIN A RESIDUE 50 HAS ENERGY 39.006
IN CHAIN A RESIDUE 51 HAS ENERGY 20.0734
IN CHAIN A RESIDUE 52 HAS ENERGY 13.9508
IN CHAIN A RESIDUE 53 HAS ENERGY 34.5344
IN CHAIN A RESIDUE 54 HAS ENERGY 31.2426
IN CHAIN A RESIDUE 55 HAS ENERGY 35.5581
IN CHAIN A RESIDUE 56 HAS ENERGY 17.0482
IN CHAIN A RESIDUE 57 HAS ENERGY 24.6748
IN CHAIN A RESIDUE 58 HAS ENERGY 31.688
IN CHAIN A RESIDUE 59 HAS ENERGY 29.0466
IN CHAIN A RESIDUE 60 HAS ENERGY 23.5495
IN CHAIN A RESIDUE 61 HAS ENERGY 14.9612
IN CHAIN A RESIDUE 62 HAS ENERGY 14.4844
IN CHAIN A RESIDUE 63 HAS ENERGY 8.83332
IN CHAIN A RESIDUE 64 HAS ENERGY -12.1682
IN CHAIN A RESIDUE 65 HAS ENERGY 23.1814
IN CHAIN A RESIDUE 66 HAS ENERGY 26.0465
IN CHAIN A RESIDUE 67 HAS ENERGY 22.7527
IN CHAIN A RESIDUE 68 HAS ENERGY 26.5089
IN CHAIN A RESIDUE 69 HAS ENERGY -13.6107
IN CHAIN A RESIDUE 70 HAS ENERGY 23.6993
IN CHAIN A RESIDUE 71 HAS ENERGY -10.0253
IN CHAIN A RESIDUE 72 HAS ENERGY 33.4274
IN CHAIN A RESIDUE 73 HAS ENERGY -25.6785
IN CHAIN A RESIDUE 74 HAS ENERGY 14.5879
IN CHAIN A RESIDUE 75 HAS ENERGY 13.7719
IN CHAIN A RESIDUE 76 HAS ENERGY 22.7507
IN CHAIN A RESIDUE 77 HAS ENERGY -0.779606
IN CHAIN A RESIDUE 78 HAS ENERGY 22.8188
IN CHAIN A RESIDUE 79 HAS ENERGY 23.8946
IN CHAIN A RESIDUE 80 HAS ENERGY 30.7535
IN CHAIN A RESIDUE 81 HAS ENERGY -7.42913
IN CHAIN A RESIDUE 82 HAS ENERGY -24.9569
IN CHAIN A RESIDUE 83 HAS ENERGY 22.5178
IN CHAIN A RESIDUE 84 HAS ENERGY 23.7084
IN CHAIN A RESIDUE 85 HAS ENERGY 34.1648
IN CHAIN A RESIDUE 86 HAS ENERGY 13.9821
IN CHAIN A RESIDUE 87 HAS ENERGY 11.8512
IN CHAIN A RESIDUE 88 HAS ENERGY -11.6544
IN CHAIN A RESIDUE 89 HAS ENERGY 17.0205
IN CHAIN A RESIDUE 90 HAS ENERGY 15.927
IN CHAIN A RESIDUE 91 HAS ENERGY 33.4001
IN CHAIN A RESIDUE 92 HAS ENERGY 33.9739
IN CHAIN A RESIDUE 93 HAS ENERGY 16.1823
IN CHAIN A RESIDUE 94 HAS ENERGY 27.4434
IN CHAIN A RESIDUE 95 HAS ENERGY 36.4098
IN CHAIN A RESIDUE 96 HAS ENERGY -7.64159
IN CHAIN A RESIDUE 97 HAS ENERGY -5.01097
IN CHAIN A RESIDUE 98 HAS ENERGY -4.62601
IN CHAIN A RESIDUE 99 HAS ENERGY 34.4517
IN CHAIN A RESIDUE 100 HAS ENERGY 19.9122
IN CHAIN A RESIDUE 101 HAS ENERGY 22.4643
IN CHAIN A RESIDUE 102 HAS ENERGY -125.321
IN CHAIN A RESIDUE 103 HAS ENERGY 14.3967
IN CHAIN A RESIDUE 104 HAS ENERGY 34.2123
IN CHAIN A RESIDUE 105 HAS ENERGY -1.44313
IN CHAIN A RESIDUE 106 HAS ENERGY 27.6031
IN CHAIN A RESIDUE 107 HAS ENERGY 17.0212
IN CHAIN A RESIDUE 108 HAS ENERGY 37.3941
IN CHAIN A RESIDUE 109 HAS ENERGY -9.19686
IN CHAIN A RESIDUE 110 HAS ENERGY 23.5787
IN CHAIN A RESIDUE 111 HAS ENERGY 14.7392
IN CHAIN A RESIDUE 112 HAS ENERGY 39.1122
IN CHAIN A RESIDUE 113 HAS ENERGY 10.1647
IN CHAIN A RESIDUE 114 HAS ENERGY 22.0508
IN CHAIN A RESIDUE 115 HAS ENERGY 26.9095
IN CHAIN A RESIDUE 116 HAS ENERGY 26.7248
IN CHAIN A RESIDUE 117 HAS ENERGY -5.96457
IN CHAIN A RESIDUE 118 HAS ENERGY 20.0422
IN CHAIN A RESIDUE 119 HAS ENERGY 26.0804
IN CHAIN A RESIDUE 120 HAS ENERGY 38.1768
IN CHAIN A RESIDUE 121 HAS ENERGY 19.1958
IN CHAIN A RESIDUE 122 HAS ENERGY 17.503
IN CHAIN A RESIDUE 123 HAS ENERGY 17.5497
IN CHAIN A RESIDUE 124 HAS ENERGY -21.9966
IN CHAIN A RESIDUE 125 HAS ENERGY -128.666
IN CHAIN A RESIDUE 126 HAS ENERGY 30.7226
IN CHAIN A RESIDUE 127 HAS ENERGY -3.20256
IN CHAIN A RESIDUE 128 HAS ENERGY 29.0487
IN CHAIN A RESIDUE 129 HAS ENERGY 26.4479
IN CHAIN A RESIDUE 130 HAS ENERGY 37.4276
IN CHAIN A RESIDUE 131 HAS ENERGY -6.59794
IN CHAIN A RESIDUE 132 HAS ENERGY -121.377
IN CHAIN A RESIDUE 133 HAS ENERGY 31.2318
IN CHAIN A RESIDUE 134 HAS ENERGY 23.5656
IN CHAIN A RESIDUE 135 HAS ENERGY -11.1927
IN CHAIN A RESIDUE 136 HAS ENERGY 18.0285
IN CHAIN A RESIDUE 137 HAS ENERGY 38.0243
IN CHAIN A RESIDUE 138 HAS ENERGY 31.7969
IN CHAIN A RESIDUE 139 HAS ENERGY 26.577
IN CHAIN A RESIDUE 140 HAS ENERGY 15.7542
IN CHAIN A RESIDUE 141 HAS ENERGY 42.0605
IN CHAIN A RESIDUE 142 HAS ENERGY -5.10656
IN CHAIN A RESIDUE 143 HAS ENERGY 28.1538
IN CHAIN A RESIDUE 144 HAS ENERGY 25.7116
IN CHAIN A RESIDUE 145 HAS ENERGY 30.7305
IN CHAIN A RESIDUE 146 HAS ENERGY -27.6527
IN CHAIN A RESIDUE 147 HAS ENERGY 15.7175
IN CHAIN A RESIDUE 148 HAS ENERGY 24.8195
IN CHAIN A RESIDUE 149 HAS ENERGY 38.3945
IN CHAIN A RESIDUE 150 HAS ENERGY 26.5235
IN CHAIN A RESIDUE 151 HAS ENERGY 29.9656
IN CHAIN A RESIDUE 152 HAS ENERGY 36.2727
IN CHAIN A RESIDUE 153 HAS ENERGY 13.0954
IN CHAIN A RESIDUE 154 HAS ENERGY 17.9798
IN CHAIN A RESIDUE 155 HAS ENERGY 16.0528
IN CHAIN A RESIDUE 156 HAS ENERGY 23.3975
IN CHAIN A RESIDUE 157 HAS ENERGY 28.9348
IN CHAIN A RESIDUE 158 HAS ENERGY -129.723
IN CHAIN A RESIDUE 159 HAS ENERGY 16.3463
IN CHAIN A RESIDUE 160 HAS ENERGY 28.8191
IN CHAIN A RESIDUE 161 HAS ENERGY 22.7861
IN CHAIN A RESIDUE 162 HAS ENERGY 22.8089
IN CHAIN A RESIDUE 163 HAS ENERGY 18.9923
IN CHAIN A RESIDUE 164 HAS ENERGY -127.295
IN CHAIN A RESIDUE 165 HAS ENERGY 18.3126
IN CHAIN A RESIDUE 166 HAS ENERGY 23.931
IN CHAIN A RESIDUE 167 HAS ENERGY 13.7637
IN CHAIN A RESIDUE 168 HAS ENERGY 31.6088
IN CHAIN A RESIDUE 169 HAS ENERGY 22.8933
IN CHAIN A RESIDUE 170 HAS ENERGY 11.0574
IN CHAIN A RESIDUE 171 HAS ENERGY 38.0163
IN CHAIN A RESIDUE 172 HAS ENERGY 37.3623
IN CHAIN A RESIDUE 173 HAS ENERGY 15.5122
IN CHAIN A RESIDUE 174 HAS ENERGY 45.8842
IN CHAIN A RESIDUE 175 HAS ENERGY 17.9741
IN CHAIN A RESIDUE 176 HAS ENERGY 18.5918
IN CHAIN A RESIDUE 177 HAS ENERGY 16.0659
IN CHAIN A RESIDUE 178 HAS ENERGY 39.7557
IN CHAIN A RESIDUE 179 HAS ENERGY 28.6532
IN CHAIN A RESIDUE 180 HAS ENERGY 20.6113
IN CHAIN A RESIDUE 181 HAS ENERGY 34.9618
IN CHAIN A RESIDUE 182 HAS ENERGY -25.3999
IN CHAIN A RESIDUE 183 HAS ENERGY -23.3781
IN CHAIN A RESIDUE 184 HAS ENERGY 27.7675
IN CHAIN A RESIDUE 185 HAS ENERGY 33.5467
IN CHAIN A RESIDUE 186 HAS ENERGY 33.4063
IN CHAIN A RESIDUE 187 HAS ENERGY 17.907
IN CHAIN A RESIDUE 188 HAS ENERGY 13.832
IN CHAIN A RESIDUE 189 HAS ENERGY 22.667
IN CHAIN A RESIDUE 190 HAS ENERGY 11.0538
IN CHAIN A RESIDUE 191 HAS ENERGY 18.2305
IN CHAIN A RESIDUE 192 HAS ENERGY 26.7383
IN CHAIN A RESIDUE 193 HAS ENERGY 22.8362
IN CHAIN A RESIDUE 194 HAS ENERGY 35.2985
IN CHAIN A RESIDUE 195 HAS ENERGY 22.5406
IN CHAIN A RESIDUE 196 HAS ENERGY 37.4471
IN CHAIN A RESIDUE 197 HAS ENERGY 10.6166
IN CHAIN A RESIDUE 198 HAS ENERGY 15.0496
IN CHAIN A RESIDUE 199 HAS ENERGY 20.6325
IN CHAIN A RESIDUE 200 HAS ENERGY 19.1093
IN CHAIN A RESIDUE 201 HAS ENERGY 31.5904
IN CHAIN A RESIDUE 202 HAS ENERGY 25.7085
IN CHAIN A RESIDUE 203 HAS ENERGY -24.246
IN CHAIN A RESIDUE 204 HAS ENERGY 26.9953
IN CHAIN A RESIDUE 205 HAS ENERGY 17.1632
IN CHAIN A RESIDUE 206 HAS ENERGY 25.6796
IN CHAIN A RESIDUE 207 HAS ENERGY 15.4669
IN CHAIN A RESIDUE 208 HAS ENERGY 18.3206
IN CHAIN A RESIDUE 209 HAS ENERGY 28.8712
IN CHAIN A RESIDUE 210 HAS ENERGY 25.0789
IN CHAIN A RESIDUE 211 HAS ENERGY -7.06068
IN CHAIN A RESIDUE 212 HAS ENERGY 10.2588
IN CHAIN A RESIDUE 213 HAS ENERGY 38.8805
IN CHAIN A RESIDUE 214 HAS ENERGY 8.2546
IN CHAIN A RESIDUE 215 HAS ENERGY -129.97
IN CHAIN A RESIDUE 216 HAS ENERGY -25.0865
IN CHAIN A RESIDUE 217 HAS ENERGY 26.8924
IN CHAIN A RESIDUE 218 HAS ENERGY 32.829
IN CHAIN A RESIDUE 219 HAS ENERGY -3.48622
IN CHAIN A RESIDUE 220 HAS ENERGY -11.3456
IN CHAIN A RESIDUE 221 HAS ENERGY -128.874
IN CHAIN A RESIDUE 222 HAS ENERGY 22.817
IN CHAIN A RESIDUE 223 HAS ENERGY 26.9544
IN CHAIN A RESIDUE 224 HAS ENERGY 10.6765
IN CHAIN A RESIDUE 225 HAS ENERGY -25.662
IN CHAIN A RESIDUE 226 HAS ENERGY 13.3663
IN CHAIN A RESIDUE 227 HAS ENERGY 13.9288
IN CHAIN A RESIDUE 228 HAS ENERGY 15.6675
IN CHAIN A RESIDUE 229 HAS ENERGY 21.5644
IN CHAIN A RESIDUE 230 HAS ENERGY -132.966
IN CHAIN A RESIDUE 231 HAS ENERGY -19.2788
IN CHAIN A RESIDUE 232 HAS ENERGY 29.0165
IN CHAIN A RESIDUE 233 HAS ENERGY 21.1072
IN CHAIN A RESIDUE 234 HAS ENERGY 25.4985
IN CHAIN A RESIDUE 235 HAS ENERGY 29.7051
IN CHAIN A RESIDUE 236 HAS ENERGY -127.813
IN CHAIN A RESIDUE 237 HAS ENERGY -129.782
IN CHAIN A RESIDUE 238 HAS ENERGY 20.6734
IN CHAIN A RESIDUE 239 HAS ENERGY 33.2728
IN CHAIN A RESIDUE 240 HAS ENERGY 6.43131
IN CHAIN A RESIDUE 241 HAS ENERGY -10.1575
IN CHAIN A RESIDUE 242 HAS ENERGY 27.5905
IN CHAIN A RESIDUE 243 HAS ENERGY 32.7099
IN CHAIN A RESIDUE 244 HAS ENERGY 10.0163
IN CHAIN A RESIDUE 245 HAS ENERGY 42.8459
IN CHAIN A RESIDUE 246 HAS ENERGY 19.5752
IN CHAIN A RESIDUE 247 HAS ENERGY 37.5299
IN CHAIN A RESIDUE 248 HAS ENERGY 20.1764
IN CHAIN A RESIDUE 249 HAS ENERGY -5.98622
IN CHAIN A RESIDUE 250 HAS ENERGY -11.2086
IN CHAIN A RESIDUE 251 HAS ENERGY -12.3483
IN CHAIN A RESIDUE 252 HAS ENERGY -124.147
IN CHAIN A RESIDUE 253 HAS ENERGY -126.809
IN CHAIN A RESIDUE 254 HAS ENERGY 15.7667
IN CHAIN A RESIDUE 255 HAS ENERGY 35.2021
IN CHAIN A RESIDUE 256 HAS ENERGY 20.8198
IN CHAIN A RESIDUE 257 HAS ENERGY -2.25848
IN CHAIN A RESIDUE 258 HAS ENERGY 18.7394
IN CHAIN A RESIDUE 259 HAS ENERGY -9.29093
IN CHAIN A RESIDUE 260 HAS ENERGY 13.9777
IN CHAIN A RESIDUE 261 HAS ENERGY 30.1992
IN CHAIN A RESIDUE 262 HAS ENERGY 23.4179
IN CHAIN A RESIDUE 263 HAS ENERGY 25.5045
IN CHAIN A RESIDUE 264 HAS ENERGY 26.2692
IN CHAIN A RESIDUE 265 HAS ENERGY 28.0637
IN CHAIN A RESIDUE 266 HAS ENERGY 32.8917
IN CHAIN A RESIDUE 267 HAS ENERGY -131.415
IN CHAIN A RESIDUE 268 HAS ENERGY -12.7169
IN CHAIN A RESIDUE 269 HAS ENERGY 16.1633
IN CHAIN A RESIDUE 270 HAS ENERGY 26.3469
IN CHAIN A RESIDUE 271 HAS ENERGY 25.6584
IN CHAIN A RESIDUE 272 HAS ENERGY 28.065
IN CHAIN A RESIDUE 273 HAS ENERGY -130.911
IN CHAIN A RESIDUE 274 HAS ENERGY -9.11881
IN CHAIN A RESIDUE 275 HAS ENERGY 29.3685
IN CHAIN A RESIDUE 276 HAS ENERGY 35.2945
IN CHAIN A RESIDUE 277 HAS ENERGY 14.523
IN CHAIN A RESIDUE 278 HAS ENERGY -8.31605
IN CHAIN A RESIDUE 279 HAS ENERGY -25.6897
IN CHAIN A RESIDUE 280 HAS ENERGY 35.3831
IN CHAIN A RESIDUE 281 HAS ENERGY 12.1201
IN CHAIN A RESIDUE 282 HAS ENERGY 23.24
IN CHAIN A RESIDUE 283 HAS ENERGY -131.561
IN CHAIN A RESIDUE 284 HAS ENERGY 13.4883
IN CHAIN A RESIDUE 285 HAS ENERGY 14.7367
IN CHAIN A RESIDUE 286 HAS ENERGY 14.5017
IN CHAIN A RESIDUE 287 HAS ENERGY 15.0534
IN CHAIN A RESIDUE 288 HAS ENERGY -128.087
IN CHAIN A RESIDUE 289 HAS ENERGY 37.7313
IN CHAIN A RESIDUE 290 HAS ENERGY 19.9309
IN CHAIN A RESIDUE 291 HAS ENERGY 27.9276
IN CHAIN A RESIDUE 292 HAS ENERGY 26.225
IN CHAIN A RESIDUE 293 HAS ENERGY 42.7485
IN CHAIN A RESIDUE 294 HAS ENERGY 27.616
IN CHAIN A RESIDUE 295 HAS ENERGY 31.6955
IN CHAIN A RESIDUE 296 HAS ENERGY -3.23492
IN CHAIN A RESIDUE 297 HAS ENERGY 30.6712
IN CHAIN A RESIDUE 298 HAS ENERGY 22.8999
IN CHAIN A RESIDUE 299 HAS ENERGY 17.9003
IN CHAIN A RESIDUE 300 HAS ENERGY -12.333
IN CHAIN A RESIDUE 301 HAS ENERGY 14.7247
IN CHAIN A RESIDUE 302 HAS ENERGY 19.3507
IN CHAIN A RESIDUE 303 HAS ENERGY 19.6701
IN CHAIN A RESIDUE 304 HAS ENERGY 19.5731
IN CHAIN A RESIDUE 305 HAS ENERGY 39.2404
IN CHAIN A RESIDUE 306 HAS ENERGY 33.0193
IN CHAIN A RESIDUE 307 HAS ENERGY 22.8209
IN CHAIN A RESIDUE 308 HAS ENERGY -13.2915
IN CHAIN A RESIDUE 309 HAS ENERGY -11.1501
IN CHAIN A RESIDUE 310 HAS ENERGY 15.7111
IN CHAIN A RESIDUE 311 HAS ENERGY 15.4119
IN CHAIN A RESIDUE 312 HAS ENERGY 29.9823
IN CHAIN A RESIDUE 313 HAS ENERGY -127.177
IN CHAIN A RESIDUE 314 HAS ENERGY 26.5629
IN CHAIN A RESIDUE 315 HAS ENERGY 19.7978
IN CHAIN A RESIDUE 316 HAS ENERGY 24.9032
IN CHAIN A RESIDUE 317 HAS ENERGY 13.9359
IN CHAIN A RESIDUE 318 HAS ENERGY 6.78654
IN CHAIN A RESIDUE 319 HAS ENERGY 26.6386
IN CHAIN A RESIDUE 320 HAS ENERGY 16.0759
IN CHAIN A RESIDUE 321 HAS ENERGY 16.6345
IN CHAIN A RESIDUE 322 HAS ENERGY 26.5274
IN CHAIN A RESIDUE 323 HAS ENERGY 19.1343
IN CHAIN A RESIDUE 324 HAS ENERGY -6.7032
IN CHAIN A RESIDUE 325 HAS ENERGY 28.4507
IN CHAIN A RESIDUE 326 HAS ENERGY 12.8808
IN CHAIN A RESIDUE 327 HAS ENERGY 22.5791
IN CHAIN A RESIDUE 328 HAS ENERGY 23.0094
IN CHAIN A RESIDUE 329 HAS ENERGY 22.8559
IN CHAIN A RESIDUE 330 HAS ENERGY -129.013
IN CHAIN A RESIDUE 331 HAS ENERGY 14.2582
IN CHAIN A RESIDUE 332 HAS ENERGY -131.149
IN CHAIN A RESIDUE 333 HAS ENERGY 23.3696
IN CHAIN A RESIDUE 334 HAS ENERGY 13.2826
IN CHAIN A RESIDUE 335 HAS ENERGY 38.9088
IN CHAIN A RESIDUE 336 HAS ENERGY 24.2145
IN CHAIN A RESIDUE 337 HAS ENERGY 19.1661
IN CHAIN A RESIDUE 338 HAS ENERGY 19.8388
IN CHAIN A RESIDUE 339 HAS ENERGY 27.1524
IN CHAIN A RESIDUE 340 HAS ENERGY 29.5361
IN CHAIN A RESIDUE 341 HAS ENERGY 18.3286
IN CHAIN A RESIDUE 342 HAS ENERGY -8.23688
IN CHAIN A RESIDUE 343 HAS ENERGY 23.8609
IN CHAIN A RESIDUE 344 HAS ENERGY 19.5283
IN CHAIN A RESIDUE 345 HAS ENERGY 11.4295
IN CHAIN A RESIDUE 346 HAS ENERGY 8.47673
IN CHAIN A RESIDUE 347 HAS ENERGY 17.713
IN CHAIN A RESIDUE 348 HAS ENERGY -4.57139
IN CHAIN A RESIDUE 349 HAS ENERGY -9.96936
IN CHAIN A RESIDUE 350 HAS ENERGY 23.4337
IN CHAIN A RESIDUE 351 HAS ENERGY 27.4259
IN CHAIN A RESIDUE 352 HAS ENERGY 22.5333
IN CHAIN A RESIDUE 353 HAS ENERGY 12.1675
IN CHAIN A RESIDUE 354 HAS ENERGY 22.7099
IN CHAIN A RESIDUE 355 HAS ENERGY 17.5029
IN CHAIN A RESIDUE 356 HAS ENERGY 24.2463
IN CHAIN A RESIDUE 357 HAS ENERGY 28.598
IN CHAIN A RESIDUE 358 HAS ENERGY 27.1013
IN CHAIN A RESIDUE 359 HAS ENERGY 28.6674
IN CHAIN A RESIDUE 360 HAS ENERGY -126.98
IN CHAIN A RESIDUE 361 HAS ENERGY 35.7346
IN CHAIN A RESIDUE 362 HAS ENERGY 25.9311
IN CHAIN A RESIDUE 363 HAS ENERGY 15.6328
IN CHAIN A RESIDUE 364 HAS ENERGY 39.8888
IN CHAIN A RESIDUE 365 HAS ENERGY 32.3958
IN CHAIN A RESIDUE 366 HAS ENERGY -8.17394
IN CHAIN A RESIDUE 367 HAS ENERGY -128.484
IN CHAIN A RESIDUE 368 HAS ENERGY 8.01643
IN CHAIN A RESIDUE 369 HAS ENERGY 14.7283
IN CHAIN A RESIDUE 370 HAS ENERGY 18.3815
IN CHAIN A RESIDUE 371 HAS ENERGY 15.6106
IN CHAIN A RESIDUE 372 HAS ENERGY -20.1596
IN CHAIN A RESIDUE 373 HAS ENERGY -23.2423
IN CHAIN A RESIDUE 374 HAS ENERGY 15.9947
IN CHAIN A RESIDUE 375 HAS ENERGY 24.8911
IN CHAIN A RESIDUE 376 HAS ENERGY 21.1103
IN CHAIN A RESIDUE 377 HAS ENERGY 9.89505
IN CHAIN A RESIDUE 378 HAS ENERGY 11.0879
IN CHAIN A RESIDUE 379 HAS ENERGY 22.6346
IN CHAIN A RESIDUE 380 HAS ENERGY 22.9419
IN CHAIN A RESIDUE 381 HAS ENERGY -11.6363
IN CHAIN A RESIDUE 382 HAS ENERGY 22.6458
IN CHAIN A RESIDUE 383 HAS ENERGY 14.2709
IN CHAIN A RESIDUE 384 HAS ENERGY 39.3201
IN CHAIN A RESIDUE 385 HAS ENERGY -12.0631
IN CHAIN A RESIDUE 386 HAS ENERGY 15.0389
IN CHAIN A RESIDUE 387 HAS ENERGY 40.5404
IN CHAIN A RESIDUE 388 HAS ENERGY -3.44351
IN CHAIN A RESIDUE 389 HAS ENERGY 29.0881
IN CHAIN A RESIDUE 390 HAS ENERGY 15.2155
IN CHAIN A RESIDUE 391 HAS ENERGY 11.37
IN CHAIN A RESIDUE 392 HAS ENERGY -127.999
IN CHAIN A RESIDUE 393 HAS ENERGY 24.1288
IN CHAIN A RESIDUE 394 HAS ENERGY 33.276
IN CHAIN A RESIDUE 395 HAS ENERGY 27.1909
IN CHAIN A RESIDUE 396 HAS ENERGY 32.3527
IN CHAIN A RESIDUE 397 HAS ENERGY 15.3807
IN CHAIN A RESIDUE 398 HAS ENERGY 25.6739
IN CHAIN A RESIDUE 399 HAS ENERGY 13.6391
IN CHAIN A RESIDUE 400 HAS ENERGY 39.4002
IN CHAIN A RESIDUE 401 HAS ENERGY 29.4585
IN CHAIN A RESIDUE 402 HAS ENERGY 17.3588
IN CHAIN A RESIDUE 403 HAS ENERGY 31.0893
IN CHAIN A RESIDUE 404 HAS ENERGY 13.6534
IN CHAIN A RESIDUE 405 HAS ENERGY 30.6022
IN CHAIN A RESIDUE 406 HAS ENERGY 38.1059
IN CHAIN A RESIDUE 407 HAS ENERGY 16.4254
IN CHAIN A RESIDUE 408 HAS ENERGY -25.3438
IN CHAIN A RESIDUE 409 HAS ENERGY 26.85
IN CHAIN A RESIDUE 410 HAS ENERGY 17.7367
IN CHAIN A RESIDUE 411 HAS ENERGY 17.7148
IN CHAIN A RESIDUE 412 HAS ENERGY -128.821
IN CHAIN A RESIDUE 413 HAS ENERGY 26.9071
IN CHAIN A RESIDUE 414 HAS ENERGY 18.0619
IN CHAIN A RESIDUE 415 HAS ENERGY 35.2257
IN CHAIN A RESIDUE 416 HAS ENERGY 29.438
IN CHAIN A RESIDUE 417 HAS ENERGY 25.9431
IN CHAIN A RESIDUE 418 HAS ENERGY -125.984
IN CHAIN A RESIDUE 419 HAS ENERGY 24.8987
IN CHAIN A RESIDUE 420 HAS ENERGY 27.4404
IN CHAIN A RESIDUE 421 HAS ENERGY -7.81418
IN CHAIN A RESIDUE 422 HAS ENERGY 28.4359
IN CHAIN A RESIDUE 423 HAS ENERGY 30.4074
IN CHAIN A RESIDUE 424 HAS ENERGY 37.4957
IN CHAIN A RESIDUE 425 HAS ENERGY 16.2311
IN CHAIN A RESIDUE 426 HAS ENERGY 16.9671
IN CHAIN A RESIDUE 427 HAS ENERGY 17.6752
IN CHAIN A RESIDUE 428 HAS ENERGY 30.3539
IN CHAIN A RESIDUE 429 HAS ENERGY 35.7026
IN CHAIN A RESIDUE 430 HAS ENERGY 18.222
IN CHAIN A RESIDUE 431 HAS ENERGY 25.1068
IN CHAIN A RESIDUE 432 HAS ENERGY 27.157
IN CHAIN A RESIDUE 433 HAS ENERGY 25.5194
IN CHAIN A RESIDUE 434 HAS ENERGY -128.161
IN CHAIN A RESIDUE 435 HAS ENERGY -6.33927
IN CHAIN A RESIDUE 436 HAS ENERGY 12.2002
IN CHAIN A RESIDUE 437 HAS ENERGY 41.2142
IN CHAIN A RESIDUE 438 HAS ENERGY 19.1198
IN CHAIN A RESIDUE 439 HAS ENERGY 14.5874
IN CHAIN A RESIDUE 440 HAS ENERGY 26.0469
IN CHAIN A RESIDUE 441 HAS ENERGY 24.9885
IN CHAIN A RESIDUE 442 HAS ENERGY -27.8518
IN CHAIN A RESIDUE 443 HAS ENERGY 44.6501
IN CHAIN A RESIDUE 444 HAS ENERGY 15.7874
IN CHAIN A RESIDUE 445 HAS ENERGY 28.2144
IN CHAIN A RESIDUE 446 HAS ENERGY 18.8029
IN CHAIN A RESIDUE 447 HAS ENERGY 20.2038
IN CHAIN A RESIDUE 448 HAS ENERGY 15.554
IN CHAIN A RESIDUE 449 HAS ENERGY 15.7138
IN CHAIN A RESIDUE 450 HAS ENERGY -128.261
IN CHAIN A RESIDUE 451 HAS ENERGY 19.5989
IN CHAIN A RESIDUE 452 HAS ENERGY 40.2226
IN CHAIN A RESIDUE 453 HAS ENERGY 24.9707
IN CHAIN A RESIDUE 454 HAS ENERGY 28.9743
IN CHAIN A RESIDUE 455 HAS ENERGY 5.29223
IN CHAIN A RESIDUE 456 HAS ENERGY 22.8629
IN CHAIN A RESIDUE 457 HAS ENERGY 27.0696
IN CHAIN A RESIDUE 458 HAS ENERGY -8.48886
IN CHAIN A RESIDUE 459 HAS ENERGY 16.0654
IN CHAIN A RESIDUE 460 HAS ENERGY 20.5546
IN CHAIN A RESIDUE 461 HAS ENERGY 22.3032
IN CHAIN A RESIDUE 462 HAS ENERGY 22.5976
IN CHAIN A RESIDUE 463 HAS ENERGY 20.3691
IN CHAIN A RESIDUE 464 HAS ENERGY 21.8566
IN CHAIN A RESIDUE 465 HAS ENERGY 24.4098
IN CHAIN A RESIDUE 466 HAS ENERGY 27.1881
IN CHAIN A RESIDUE 467 HAS ENERGY 26.8245
IN CHAIN A RESIDUE 468 HAS ENERGY 19.9036
IN CHAIN A RESIDUE 469 HAS ENERGY -10.4799
IN CHAIN A RESIDUE 470 HAS ENERGY -26.6208
IN CHAIN A RESIDUE 471 HAS ENERGY 32.3175
IN CHAIN A RESIDUE 472 HAS ENERGY 25.0018
IN CHAIN A RESIDUE 473 HAS ENERGY 33.3037
IN CHAIN A RESIDUE 474 HAS ENERGY 25.9736
IN CHAIN B RESIDUE 1 HAS ENERGY 29.2508
IN CHAIN B RESIDUE 2 HAS ENERGY 28.0677
IN CHAIN B RESIDUE 3 HAS ENERGY 18.4152
IN CHAIN B RESIDUE 4 HAS ENERGY -25.4143
IN CHAIN B RESIDUE 5 HAS ENERGY 37.8425
IN CHAIN B RESIDUE 6 HAS ENERGY 17.4796
IN CHAIN B RESIDUE 7 HAS ENERGY 30.3104
IN CHAIN B RESIDUE 8 HAS ENERGY 14.3452
IN CHAIN B RESIDUE 9 HAS ENERGY 15.3098
IN CHAIN B RESIDUE 10 HAS ENERGY -6.81715
IN CHAIN B RESIDUE 11 HAS ENERGY -7.25098
IN CHAIN B RESIDUE 12 HAS ENERGY 41.7073
IN CHAIN B RESIDUE 13 HAS ENERGY -10.7888
IN CHAIN B RESIDUE 14 HAS ENERGY -10.5111
IN CHAIN B RESIDUE 15 HAS ENERGY 13.8572
IN CHAIN B RESIDUE 16 HAS ENERGY 13.1718
IN CHAIN B RESIDUE 17 HAS ENERGY 16.1075
IN CHAIN B RESIDUE 18 HAS ENERGY 14.2667
IN CHAIN B RESIDUE 19 HAS ENERGY 23.1066
IN CHAIN B RESIDUE 20 HAS ENERGY -127.268
IN CHAIN B RESIDUE 21 HAS ENERGY -9.42021
IN CHAIN B RESIDUE 22 HAS ENERGY 23.261
IN CHAIN B RESIDUE 23 HAS ENERGY 23.197
IN CHAIN B RESIDUE 24 HAS ENERGY -5.96021
IN CHAIN B RESIDUE 25 HAS ENERGY -131.93
IN CHAIN B RESIDUE 26 HAS ENERGY 23.2678
IN CHAIN B RESIDUE 27 HAS ENERGY 14.4569
IN CHAIN B RESIDUE 28 HAS ENERGY 23.4161
IN CHAIN B RESIDUE 29 HAS ENERGY 16.4132
IN CHAIN B RESIDUE 30 HAS ENERGY 19.4778
IN CHAIN B RESIDUE 31 HAS ENERGY 25.1204
IN CHAIN B RESIDUE 32 HAS ENERGY 17.2521
IN CHAIN B RESIDUE 33 HAS ENERGY 19.2389
IN CHAIN B RESIDUE 34 HAS ENERGY -127.491
IN CHAIN B RESIDUE 35 HAS ENERGY 21.7603
IN CHAIN B RESIDUE 36 HAS ENERGY 28.3728
IN CHAIN B RESIDUE 37 HAS ENERGY -9.25876
IN CHAIN B RESIDUE 38 HAS ENERGY 16.4767
IN CHAIN B RESIDUE 39 HAS ENERGY 26.2714
IN CHAIN B RESIDUE 40 HAS ENERGY 15.1286
IN CHAIN B RESIDUE 41 HAS ENERGY 30.7691
IN CHAIN B RESIDUE 42 HAS ENERGY 34.087
IN CHAIN B RESIDUE 43 HAS ENERGY 12.2177
IN CHAIN B RESIDUE 44 HAS ENERGY 25.932
IN CHAIN B RESIDUE 45 HAS ENERGY 25.6717
IN CHAIN B RESIDUE 46 HAS ENERGY 36.7118
IN CHAIN B RESIDUE 47 HAS ENERGY 30.7584
IN CHAIN B RESIDUE 48 HAS ENERGY 25.3396
IN CHAIN B RESIDUE 49 HAS ENERGY 30.5161
IN CHAIN B RESIDUE 50 HAS ENERGY 36.9754
IN CHAIN B RESIDUE 51 HAS ENERGY 20.6629
IN CHAIN B RESIDUE 52 HAS ENERGY 14.0247
IN CHAIN B RESIDUE 53 HAS ENERGY 34.9836
IN CHAIN B RESIDUE 54 HAS ENERGY 31.9226
IN CHAIN B RESIDUE 55 HAS ENERGY 35.5623
IN CHAIN B RESIDUE 56 HAS ENERGY 16.8637
IN CHAIN B RESIDUE 57 HAS ENERGY 24.1643
IN CHAIN B RESIDUE 58 HAS ENERGY 32.0105
IN CHAIN B RESIDUE 59 HAS ENERGY 33.3797
IN CHAIN B RESIDUE 60 HAS ENERGY 23.5402
IN CHAIN B RESIDUE 61 HAS ENERGY 13.857
IN CHAIN B RESIDUE 62 HAS ENERGY 13.6003
IN CHAIN B RESIDUE 63 HAS ENERGY 10.066
IN CHAIN B RESIDUE 64 HAS ENERGY -12.4489
IN CHAIN B RESIDUE 65 HAS ENERGY 23.2511
IN CHAIN B RESIDUE 66 HAS ENERGY 25.8911
IN CHAIN B RESIDUE 67 HAS ENERGY 23.4388
IN CHAIN B RESIDUE 68 HAS ENERGY 25.2545
IN CHAIN B RESIDUE 69 HAS ENERGY -12.333
IN CHAIN B RESIDUE 70 HAS ENERGY 22.7183
IN CHAIN B RESIDUE 71 HAS ENERGY -8.33323
IN CHAIN B RESIDUE 72 HAS ENERGY 34.7051
IN CHAIN B RESIDUE 73 HAS ENERGY -26.0919
IN CHAIN B RESIDUE 74 HAS ENERGY 15.1272
IN CHAIN B RESIDUE 75 HAS ENERGY 13.8097
IN CHAIN B RESIDUE 76 HAS ENERGY 23.1848
IN CHAIN B RESIDUE 77 HAS ENERGY -4.98019
IN CHAIN B RESIDUE 78 HAS ENERGY 24.5491
IN CHAIN B RESIDUE 79 HAS ENERGY 23.6601
IN CHAIN B RESIDUE 80 HAS ENERGY 31.6577
IN CHAIN B RESIDUE 81 HAS ENERGY -6.64838
IN CHAIN B RESIDUE 82 HAS ENERGY -23.8221
IN CHAIN B RESIDUE 83 HAS ENERGY 23.0933
IN CHAIN B RESIDUE 84 HAS ENERGY 23.2779
IN CHAIN B RESIDUE 85 HAS ENERGY 33.7214
IN CHAIN B RESIDUE 86 HAS ENERGY 13.6103
IN CHAIN B RESIDUE 87 HAS ENERGY 15.2065
IN CHAIN B RESIDUE 88 HAS ENERGY -9.16844
IN CHAIN B RESIDUE 89 HAS ENERGY 15.9574
IN CHAIN B RESIDUE 90 HAS ENERGY 16.0861
IN CHAIN B RESIDUE 91 HAS ENERGY 32.3392
IN CHAIN B RESIDUE 92 HAS ENERGY 33.7918
IN CHAIN B RESIDUE 93 HAS ENERGY 16.9137
IN CHAIN B RESIDUE 94 HAS ENERGY 27.2554
IN CHAIN B RESIDUE 95 HAS ENERGY 44.4022
IN CHAIN B RESIDUE 96 HAS ENERGY -7.42994
IN CHAIN B RESIDUE 97 HAS ENERGY -8.7004
IN CHAIN B RESIDUE 98 HAS ENERGY -4.30837
IN CHAIN B RESIDUE 99 HAS ENERGY 33.1287
IN CHAIN B RESIDUE 100 HAS ENERGY 18.0789
IN CHAIN B RESIDUE 101 HAS ENERGY 23.1354
IN CHAIN B RESIDUE 102 HAS ENERGY -128.106
IN CHAIN B RESIDUE 103 HAS ENERGY 13.4195
IN CHAIN B RESIDUE 104 HAS ENERGY 34.2659
IN CHAIN B RESIDUE 105 HAS ENERGY -4.86707
IN CHAIN B RESIDUE 106 HAS ENERGY 27.865
IN CHAIN B RESIDUE 107 HAS ENERGY 16.7155
IN CHAIN B RESIDUE 108 HAS ENERGY 37.3644
IN CHAIN B RESIDUE 109 HAS ENERGY -9.77958
IN CHAIN B RESIDUE 110 HAS ENERGY 23.6985
IN CHAIN B RESIDUE 111 HAS ENERGY 14.0939
IN CHAIN B RESIDUE 112 HAS ENERGY 37.0543
IN CHAIN B RESIDUE 113 HAS ENERGY 10.1648
IN CHAIN B RESIDUE 114 HAS ENERGY 21.3303
IN CHAIN B RESIDUE 115 HAS ENERGY 30.4945
IN CHAIN B RESIDUE 116 HAS ENERGY 23.2708
IN CHAIN B RESIDUE 117 HAS ENERGY -10.2083
IN CHAIN B RESIDUE 118 HAS ENERGY 22.0783
IN CHAIN B RESIDUE 119 HAS ENERGY 25.7314
IN CHAIN B RESIDUE 120 HAS ENERGY 35.2038
IN CHAIN B RESIDUE 121 HAS ENERGY 18.7252
IN CHAIN B RESIDUE 122 HAS ENERGY 17.6872
IN CHAIN B RESIDUE 123 HAS ENERGY 16.42
IN CHAIN B RESIDUE 124 HAS ENERGY -24.7835
IN CHAIN B RESIDUE 125 HAS ENERGY -128.951
IN CHAIN B RESIDUE 126 HAS ENERGY 31.5035
IN CHAIN B RESIDUE 127 HAS ENERGY -3.69216
IN CHAIN B RESIDUE 128 HAS ENERGY 28.9131
IN CHAIN B RESIDUE 129 HAS ENERGY 27.5435
IN CHAIN B RESIDUE 130 HAS ENERGY 36.6026
IN CHAIN B RESIDUE 131 HAS ENERGY -8.28885
IN CHAIN B RESIDUE 132 HAS ENERGY -124.231
IN CHAIN B RESIDUE 133 HAS ENERGY 31.3998
IN CHAIN B RESIDUE 134 HAS ENERGY 23.3786
IN CHAIN B RESIDUE 135 HAS ENERGY -13.2
IN CHAIN B RESIDUE 136 HAS ENERGY 17.7486
IN CHAIN B RESIDUE 137 HAS ENERGY 37.7874
IN CHAIN B RESIDUE 138 HAS ENERGY 32.0437
IN CHAIN B RESIDUE 139 HAS ENERGY 26.3901
IN CHAIN B RESIDUE 140 HAS ENERGY 15.942
IN CHAIN B RESIDUE 141 HAS ENERGY 38.7372
IN CHAIN B RESIDUE 142 HAS ENERGY -2.44015
IN CHAIN B RESIDUE 143 HAS ENERGY 28.1368
IN CHAIN B RESIDUE 144 HAS ENERGY 26.185
IN CHAIN B RESIDUE 145 HAS ENERGY 29.8074
IN CHAIN B RESIDUE 146 HAS ENERGY -19.8644
IN CHAIN B RESIDUE 147 HAS ENERGY 14.8012
IN CHAIN B RESIDUE 148 HAS ENERGY 23.899
IN CHAIN B RESIDUE 149 HAS ENERGY 41.3464
IN CHAIN B RESIDUE 150 HAS ENERGY 25.3854
IN CHAIN B RESIDUE 151 HAS ENERGY 28.8306
IN CHAIN B RESIDUE 152 HAS ENERGY 38.1783
IN CHAIN B RESIDUE 153 HAS ENERGY 13.537
IN CHAIN B RESIDUE 154 HAS ENERGY 17.1181
IN CHAIN B RESIDUE 155 HAS ENERGY 15.6155
IN CHAIN B RESIDUE 156 HAS ENERGY 22.9107
IN CHAIN B RESIDUE 157 HAS ENERGY 31.9279
IN CHAIN B RESIDUE 158 HAS ENERGY -130.144
IN CHAIN B RESIDUE 159 HAS ENERGY 16.1994
IN CHAIN B RESIDUE 160 HAS ENERGY 29.0864
IN CHAIN B RESIDUE 161 HAS ENERGY 23.0888
IN CHAIN B RESIDUE 162 HAS ENERGY 22.9093
IN CHAIN B RESIDUE 163 HAS ENERGY 17.0436
IN CHAIN B RESIDUE 164 HAS ENERGY -128.665
IN CHAIN B RESIDUE 165 HAS ENERGY 17.8114
IN CHAIN B RESIDUE 166 HAS ENERGY 23.4474
IN CHAIN B RESIDUE 167 HAS ENERGY 13.8828
IN CHAIN B RESIDUE 168 HAS ENERGY 31.0125
IN CHAIN B RESIDUE 169 HAS ENERGY 23.3782
IN CHAIN B RESIDUE 170 HAS ENERGY 10.5453
IN CHAIN B RESIDUE 171 HAS ENERGY 39.1959
IN CHAIN B RESIDUE 172 HAS ENERGY 39.7941
IN CHAIN B RESIDUE 173 HAS ENERGY 14.6753
IN CHAIN B RESIDUE 174 HAS ENERGY 44.4147
IN CHAIN B RESIDUE 175 HAS ENERGY 14.9506
IN CHAIN B RESIDUE 176 HAS ENERGY 18.0476
IN CHAIN B RESIDUE 177 HAS ENERGY 16.9946
IN CHAIN B RESIDUE 178 HAS ENERGY 43.0431
IN CHAIN B RESIDUE 179 HAS ENERGY 28.9365
IN CHAIN B RESIDUE 180 HAS ENERGY 18.5157
IN CHAIN B RESIDUE 181 HAS ENERGY 35.7306
IN CHAIN B RESIDUE 182 HAS ENERGY -25.709
IN CHAIN B RESIDUE 183 HAS ENERGY -24.2633
IN CHAIN B RESIDUE 184 HAS ENERGY 29.9911
IN CHAIN B RESIDUE 185 HAS ENERGY 34.8541
IN CHAIN B RESIDUE 186 HAS ENERGY 34.015
IN CHAIN B RESIDUE 187 HAS ENERGY 17.9182
IN CHAIN B RESIDUE 188 HAS ENERGY 13.5574
IN CHAIN B RESIDUE 189 HAS ENERGY 23.0691
IN CHAIN B RESIDUE 190 HAS ENERGY 12.1579
IN CHAIN B RESIDUE 191 HAS ENERGY 17.9286
IN CHAIN B RESIDUE 192 HAS ENERGY 27.2214
IN CHAIN B RESIDUE 193 HAS ENERGY 22.9753
IN CHAIN B RESIDUE 194 HAS ENERGY 34.7542
IN CHAIN B RESIDUE 195 HAS ENERGY 22.7326
IN CHAIN B RESIDUE 196 HAS ENERGY 36.8556
IN CHAIN B RESIDUE 197 HAS ENERGY 9.67669
IN CHAIN B RESIDUE 198 HAS ENERGY 14.3109
IN CHAIN B RESIDUE 199 HAS ENERGY 21.5526
IN CHAIN B RESIDUE 200 HAS ENERGY 18.5725
IN CHAIN B RESIDUE 201 HAS ENERGY 30.5959
IN CHAIN B RESIDUE 202 HAS ENERGY 26.8255
IN CHAIN B RESIDUE 203 HAS ENERGY -23.9871
IN CHAIN B RESIDUE 204 HAS ENERGY 26.4097
IN CHAIN B RESIDUE 205 HAS ENERGY 18.5756
IN CHAIN B RESIDUE 206 HAS ENERGY 25.0381
IN CHAIN B RESIDUE 207 HAS ENERGY 17.0931
IN CHAIN B RESIDUE 208 HAS ENERGY 17.8099
IN CHAIN B RESIDUE 209 HAS ENERGY 28.4053
IN CHAIN B RESIDUE 210 HAS ENERGY 26.2065
IN CHAIN B RESIDUE 211 HAS ENERGY -8.96439
IN CHAIN B RESIDUE 212 HAS ENERGY 9.7578
IN CHAIN B RESIDUE 213 HAS ENERGY 41.211
IN CHAIN B RESIDUE 214 HAS ENERGY 8.06412
IN CHAIN B RESIDUE 215 HAS ENERGY -131.569
IN CHAIN B RESIDUE 216 HAS ENERGY -24.0581
IN CHAIN B RESIDUE 217 HAS ENERGY 26.3781
IN CHAIN B RESIDUE 218 HAS ENERGY 33.3632
IN CHAIN B RESIDUE 219 HAS ENERGY -4.3665
IN CHAIN B RESIDUE 220 HAS ENERGY -10.9739
IN CHAIN B RESIDUE 221 HAS ENERGY -130.175
IN CHAIN B RESIDUE 222 HAS ENERGY 22.7523
IN CHAIN B RESIDUE 223 HAS ENERGY 27.0666
IN CHAIN B RESIDUE 224 HAS ENERGY 10.7339
IN CHAIN B RESIDUE 225 HAS ENERGY -25.5908
IN CHAIN B RESIDUE 226 HAS ENERGY 16.5478
IN CHAIN B RESIDUE 227 HAS ENERGY 13.936
IN CHAIN B RESIDUE 228 HAS ENERGY 14.4746
IN CHAIN B RESIDUE 229 HAS ENERGY 22.244
IN CHAIN B RESIDUE 230 HAS ENERGY -130.468
IN CHAIN B RESIDUE 231 HAS ENERGY -16.5054
IN CHAIN B RESIDUE 232 HAS ENERGY 30.6971
IN CHAIN B RESIDUE 233 HAS ENERGY 20.692
IN CHAIN B RESIDUE 234 HAS ENERGY 26.3174
IN CHAIN B RESIDUE 235 HAS ENERGY 28.8268
IN CHAIN B RESIDUE 236 HAS ENERGY -127.233
IN CHAIN B RESIDUE 237 HAS ENERGY -128.822
IN CHAIN B RESIDUE 238 HAS ENERGY 20.9585
IN CHAIN B RESIDUE 239 HAS ENERGY 33.6058
IN CHAIN B RESIDUE 240 HAS ENERGY 4.84585
IN CHAIN B RESIDUE 241 HAS ENERGY -3.38939
IN CHAIN B RESIDUE 242 HAS ENERGY 28.519
IN CHAIN B RESIDUE 243 HAS ENERGY 31.3141
IN CHAIN B RESIDUE 244 HAS ENERGY 9.94392
IN CHAIN B RESIDUE 245 HAS ENERGY 39.5436
IN CHAIN B RESIDUE 246 HAS ENERGY 19.8266
IN CHAIN B RESIDUE 247 HAS ENERGY 35.2543
IN CHAIN B RESIDUE 248 HAS ENERGY 20.0397
IN CHAIN B RESIDUE 249 HAS ENERGY -6.68944
IN CHAIN B RESIDUE 250 HAS ENERGY -10.5131
IN CHAIN B RESIDUE 251 HAS ENERGY -9.28428
IN CHAIN B RESIDUE 252 HAS ENERGY -122.579
IN CHAIN B RESIDUE 253 HAS ENERGY -124.691
IN CHAIN B RESIDUE 254 HAS ENERGY 15.2355
IN CHAIN B RESIDUE 255 HAS ENERGY 36.3566
IN CHAIN B RESIDUE 256 HAS ENERGY 21.2088
IN CHAIN B RESIDUE 257 HAS ENERGY -7.541404E-02
IN CHAIN B RESIDUE 258 HAS ENERGY 19.4983
IN CHAIN B RESIDUE 259 HAS ENERGY -9.37375
IN CHAIN B RESIDUE 260 HAS ENERGY 14.3146
IN CHAIN B RESIDUE 261 HAS ENERGY 30.0355
IN CHAIN B RESIDUE 262 HAS ENERGY 25.2878
IN CHAIN B RESIDUE 263 HAS ENERGY 26.567
IN CHAIN B RESIDUE 264 HAS ENERGY 24.9701
IN CHAIN B RESIDUE 265 HAS ENERGY 29.4307
IN CHAIN B RESIDUE 266 HAS ENERGY 33.3571
IN CHAIN B RESIDUE 267 HAS ENERGY -128.618
IN CHAIN B RESIDUE 268 HAS ENERGY -11.4949
IN CHAIN B RESIDUE 269 HAS ENERGY 16.3851
IN CHAIN B RESIDUE 270 HAS ENERGY 25.6951
IN CHAIN B RESIDUE 271 HAS ENERGY 26.1104
IN CHAIN B RESIDUE 272 HAS ENERGY 26.2803
IN CHAIN B RESIDUE 273 HAS ENERGY -131.923
IN CHAIN B RESIDUE 274 HAS ENERGY -6.17651
IN CHAIN B RESIDUE 275 HAS ENERGY 28.9699
IN CHAIN B RESIDUE 276 HAS ENERGY 34.5296
IN CHAIN B RESIDUE 277 HAS ENERGY 13.5515
IN CHAIN B RESIDUE 278 HAS ENERGY -9.45945
IN CHAIN B RESIDUE 279 HAS ENERGY -26.476
IN CHAIN B RESIDUE 280 HAS ENERGY 35.9964
IN CHAIN B RESIDUE 281 HAS ENERGY 12.6705
IN CHAIN B RESIDUE 282 HAS ENERGY 22.6094
IN CHAIN B RESIDUE 283 HAS ENERGY -133.644
IN CHAIN B RESIDUE 284 HAS ENERGY 13.0558
IN CHAIN B RESIDUE 285 HAS ENERGY 14.5764
IN CHAIN B RESIDUE 286 HAS ENERGY 14.4306
IN CHAIN B RESIDUE 287 HAS ENERGY 14.3384
IN CHAIN B RESIDUE 288 HAS ENERGY -127.836
IN CHAIN B RESIDUE 289 HAS ENERGY 39.4304
IN CHAIN B RESIDUE 290 HAS ENERGY 21.7604
IN CHAIN B RESIDUE 291 HAS ENERGY 25.562
IN CHAIN B RESIDUE 292 HAS ENERGY 26.9178
IN CHAIN B RESIDUE 293 HAS ENERGY 44.8532
IN CHAIN B RESIDUE 294 HAS ENERGY 26.553
IN CHAIN B RESIDUE 295 HAS ENERGY 31.9013
IN CHAIN B RESIDUE 296 HAS ENERGY -3.55678
IN CHAIN B RESIDUE 297 HAS ENERGY 30.4683
IN CHAIN B RESIDUE 298 HAS ENERGY 22.7782
IN CHAIN B RESIDUE 299 HAS ENERGY 18.957
IN CHAIN B RESIDUE 300 HAS ENERGY -12.4332
IN CHAIN B RESIDUE 301 HAS ENERGY 14.5483
IN CHAIN B RESIDUE 302 HAS ENERGY 18.5056
IN CHAIN B RESIDUE 303 HAS ENERGY 18.2152
IN CHAIN B RESIDUE 304 HAS ENERGY 21.677
IN CHAIN B RESIDUE 305 HAS ENERGY 38.1593
IN CHAIN B RESIDUE 306 HAS ENERGY 32.4012
IN CHAIN B RESIDUE 307 HAS ENERGY 23.9152
IN CHAIN B RESIDUE 308 HAS ENERGY -12.1556
IN CHAIN B RESIDUE 309 HAS ENERGY -10.1828
IN CHAIN B RESIDUE 310 HAS ENERGY 16.5743
IN CHAIN B RESIDUE 311 HAS ENERGY 14.6699
IN CHAIN B RESIDUE 312 HAS ENERGY 30.33
IN CHAIN B RESIDUE 313 HAS ENERGY -127.043
IN CHAIN B RESIDUE 314 HAS ENERGY 26.169
IN CHAIN B RESIDUE 315 HAS ENERGY 18.3158
IN CHAIN B RESIDUE 316 HAS ENERGY 22.5334
IN CHAIN B RESIDUE 317 HAS ENERGY 13.3138
IN CHAIN B RESIDUE 318 HAS ENERGY 6.36574
IN CHAIN B RESIDUE 319 HAS ENERGY 23.4425
IN CHAIN B RESIDUE 320 HAS ENERGY 16.3194
IN CHAIN B RESIDUE 321 HAS ENERGY 16.7467
IN CHAIN B RESIDUE 322 HAS ENERGY 26.7731
IN CHAIN B RESIDUE 323 HAS ENERGY 19.3703
IN CHAIN B RESIDUE 324 HAS ENERGY -9.06922
IN CHAIN B RESIDUE 325 HAS ENERGY 28.9443
IN CHAIN B RESIDUE 326 HAS ENERGY 9.72031
IN CHAIN B RESIDUE 327 HAS ENERGY 23.2932
IN CHAIN B RESIDUE 328 HAS ENERGY 23.8419
IN CHAIN B RESIDUE 329 HAS ENERGY 22.725
IN CHAIN B RESIDUE 330 HAS ENERGY -127.49
IN CHAIN B RESIDUE 331 HAS ENERGY 14.4299
IN CHAIN B RESIDUE 332 HAS ENERGY -129.48
IN CHAIN B RESIDUE 333 HAS ENERGY 22.3154
IN CHAIN B RESIDUE 334 HAS ENERGY 30.1492
IN CHAIN B RESIDUE 335 HAS ENERGY 37.9739
IN CHAIN B RESIDUE 336 HAS ENERGY 22.6739
IN CHAIN B RESIDUE 337 HAS ENERGY 19.4934
IN CHAIN B RESIDUE 338 HAS ENERGY 17.6348
IN CHAIN B RESIDUE 339 HAS ENERGY 29.2995
IN CHAIN B RESIDUE 340 HAS ENERGY 28.2815
IN CHAIN B RESIDUE 341 HAS ENERGY 19.2321
IN CHAIN B RESIDUE 342 HAS ENERGY -8.33134
IN CHAIN B RESIDUE 343 HAS ENERGY 24.3723
IN CHAIN B RESIDUE 344 HAS ENERGY 17.7344
IN CHAIN B RESIDUE 345 HAS ENERGY 9.75225
IN CHAIN B RESIDUE 346 HAS ENERGY 6.87991
IN CHAIN B RESIDUE 347 HAS ENERGY 17.6644
IN CHAIN B RESIDUE 348 HAS ENERGY -6.60426
IN CHAIN B RESIDUE 349 HAS ENERGY -12.0671
IN CHAIN B RESIDUE 350 HAS ENERGY 23.1416
IN CHAIN B RESIDUE 351 HAS ENERGY 26.8961
IN CHAIN B RESIDUE 352 HAS ENERGY 22.8527
IN CHAIN B RESIDUE 353 HAS ENERGY 13.6166
IN CHAIN B RESIDUE 354 HAS ENERGY 22.794
IN CHAIN B RESIDUE 355 HAS ENERGY 16.4197
IN CHAIN B RESIDUE 356 HAS ENERGY 24.0108
IN CHAIN B RESIDUE 357 HAS ENERGY 29.2304
IN CHAIN B RESIDUE 358 HAS ENERGY 26.8574
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IN CHAIN B RESIDUE 360 HAS ENERGY -130.31
IN CHAIN B RESIDUE 361 HAS ENERGY 35.8234
IN CHAIN B RESIDUE 362 HAS ENERGY 25.9502
IN CHAIN B RESIDUE 363 HAS ENERGY 15.4094
IN CHAIN B RESIDUE 364 HAS ENERGY 40.8764
IN CHAIN B RESIDUE 365 HAS ENERGY 31.6594
IN CHAIN B RESIDUE 366 HAS ENERGY -7.95775
IN CHAIN B RESIDUE 367 HAS ENERGY -129.424
IN CHAIN B RESIDUE 368 HAS ENERGY 14.6324
IN CHAIN B RESIDUE 369 HAS ENERGY 14.2323
IN CHAIN B RESIDUE 370 HAS ENERGY 16.9996
IN CHAIN B RESIDUE 371 HAS ENERGY 16.005
IN CHAIN B RESIDUE 372 HAS ENERGY -22.2027
IN CHAIN B RESIDUE 373 HAS ENERGY -22.772
IN CHAIN B RESIDUE 374 HAS ENERGY 15.7913
IN CHAIN B RESIDUE 375 HAS ENERGY 24.721
IN CHAIN B RESIDUE 376 HAS ENERGY 20.9125
IN CHAIN B RESIDUE 377 HAS ENERGY 15.1807
IN CHAIN B RESIDUE 378 HAS ENERGY 10.2635
IN CHAIN B RESIDUE 379 HAS ENERGY 22.2499
IN CHAIN B RESIDUE 380 HAS ENERGY 23.708
IN CHAIN B RESIDUE 381 HAS ENERGY -10.3451
IN CHAIN B RESIDUE 382 HAS ENERGY 22.6698
IN CHAIN B RESIDUE 383 HAS ENERGY 13.9453
IN CHAIN B RESIDUE 384 HAS ENERGY 38.2031
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IN CHAIN B RESIDUE 387 HAS ENERGY 37.5198
IN CHAIN B RESIDUE 388 HAS ENERGY -3.58999
IN CHAIN B RESIDUE 389 HAS ENERGY 28.4257
IN CHAIN B RESIDUE 390 HAS ENERGY 17.1003
IN CHAIN B RESIDUE 391 HAS ENERGY 12.3954
IN CHAIN B RESIDUE 392 HAS ENERGY -125.521
IN CHAIN B RESIDUE 393 HAS ENERGY 24.7401
IN CHAIN B RESIDUE 394 HAS ENERGY 32.1533
IN CHAIN B RESIDUE 395 HAS ENERGY 28.7983
IN CHAIN B RESIDUE 396 HAS ENERGY 31.217
IN CHAIN B RESIDUE 397 HAS ENERGY 15.6467
IN CHAIN B RESIDUE 398 HAS ENERGY 24.4453
IN CHAIN B RESIDUE 399 HAS ENERGY 15.9552
IN CHAIN B RESIDUE 400 HAS ENERGY 39.7583
IN CHAIN B RESIDUE 401 HAS ENERGY 30.1863
IN CHAIN B RESIDUE 402 HAS ENERGY 18.6466
IN CHAIN B RESIDUE 403 HAS ENERGY 30.1065
IN CHAIN B RESIDUE 404 HAS ENERGY 13.6078
IN CHAIN B RESIDUE 405 HAS ENERGY 31.1145
IN CHAIN B RESIDUE 406 HAS ENERGY 38.9111
IN CHAIN B RESIDUE 407 HAS ENERGY 12.4122
IN CHAIN B RESIDUE 408 HAS ENERGY -26.0462
IN CHAIN B RESIDUE 409 HAS ENERGY 28.4459
IN CHAIN B RESIDUE 410 HAS ENERGY 16.5326
IN CHAIN B RESIDUE 411 HAS ENERGY 15.7387
IN CHAIN B RESIDUE 412 HAS ENERGY -126.488
IN CHAIN B RESIDUE 413 HAS ENERGY 27.2181
IN CHAIN B RESIDUE 414 HAS ENERGY 18.6691
IN CHAIN B RESIDUE 415 HAS ENERGY 34.6865
IN CHAIN B RESIDUE 416 HAS ENERGY 29.6132
IN CHAIN B RESIDUE 417 HAS ENERGY 27.1498
IN CHAIN B RESIDUE 418 HAS ENERGY -128.469
IN CHAIN B RESIDUE 419 HAS ENERGY 24.8972
IN CHAIN B RESIDUE 420 HAS ENERGY 25.7817
IN CHAIN B RESIDUE 421 HAS ENERGY -9.02555
IN CHAIN B RESIDUE 422 HAS ENERGY 29.1431
IN CHAIN B RESIDUE 423 HAS ENERGY 30.6252
IN CHAIN B RESIDUE 424 HAS ENERGY 35.104
IN CHAIN B RESIDUE 425 HAS ENERGY 16.9193
IN CHAIN B RESIDUE 426 HAS ENERGY 15.2771
IN CHAIN B RESIDUE 427 HAS ENERGY 18.804
IN CHAIN B RESIDUE 428 HAS ENERGY 30.249
IN CHAIN B RESIDUE 429 HAS ENERGY 34.3435
IN CHAIN B RESIDUE 430 HAS ENERGY 18.2289
IN CHAIN B RESIDUE 431 HAS ENERGY 25.1662
IN CHAIN B RESIDUE 432 HAS ENERGY 26.7265
IN CHAIN B RESIDUE 433 HAS ENERGY 25.2137
IN CHAIN B RESIDUE 434 HAS ENERGY -125.37
IN CHAIN B RESIDUE 435 HAS ENERGY -6.18703
IN CHAIN B RESIDUE 436 HAS ENERGY 13.9825
IN CHAIN B RESIDUE 437 HAS ENERGY 41.324
IN CHAIN B RESIDUE 438 HAS ENERGY 19.5666
IN CHAIN B RESIDUE 439 HAS ENERGY 14.4128
IN CHAIN B RESIDUE 440 HAS ENERGY 26.3783
IN CHAIN B RESIDUE 441 HAS ENERGY 24.8905
IN CHAIN B RESIDUE 442 HAS ENERGY -27.8316
IN CHAIN B RESIDUE 443 HAS ENERGY 41.5042
IN CHAIN B RESIDUE 444 HAS ENERGY 17.3354
IN CHAIN B RESIDUE 445 HAS ENERGY 25.8785
IN CHAIN B RESIDUE 446 HAS ENERGY 19.8747
IN CHAIN B RESIDUE 447 HAS ENERGY 20.0366
IN CHAIN B RESIDUE 448 HAS ENERGY 16.2698
IN CHAIN B RESIDUE 449 HAS ENERGY 15.0638
IN CHAIN B RESIDUE 450 HAS ENERGY -126.349
IN CHAIN B RESIDUE 451 HAS ENERGY 19.8126
IN CHAIN B RESIDUE 452 HAS ENERGY 38.43
IN CHAIN B RESIDUE 453 HAS ENERGY 25.463
IN CHAIN B RESIDUE 454 HAS ENERGY 27.7925
IN CHAIN B RESIDUE 455 HAS ENERGY 4.68303
IN CHAIN B RESIDUE 456 HAS ENERGY 22.6621
IN CHAIN B RESIDUE 457 HAS ENERGY 26.1834
IN CHAIN B RESIDUE 458 HAS ENERGY -11.2946
IN CHAIN B RESIDUE 459 HAS ENERGY 18.3627
IN CHAIN B RESIDUE 460 HAS ENERGY 20.805
IN CHAIN B RESIDUE 461 HAS ENERGY 22.3387
IN CHAIN B RESIDUE 462 HAS ENERGY 23.4951
IN CHAIN B RESIDUE 463 HAS ENERGY 19.8205
IN CHAIN B RESIDUE 464 HAS ENERGY 21.8055
IN CHAIN B RESIDUE 465 HAS ENERGY 25.2372
IN CHAIN B RESIDUE 466 HAS ENERGY 26.6978
IN CHAIN B RESIDUE 467 HAS ENERGY 28.7427
IN CHAIN B RESIDUE 468 HAS ENERGY 16.3577
IN CHAIN B RESIDUE 469 HAS ENERGY -9.74771
IN CHAIN B RESIDUE 470 HAS ENERGY -26.8553
IN CHAIN B RESIDUE 471 HAS ENERGY 32.7725
IN CHAIN B RESIDUE 472 HAS ENERGY 23.948
IN CHAIN B RESIDUE 473 HAS ENERGY 33.8933
IN CHAIN B RESIDUE 474 HAS ENERGY 25.2692
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With your program Newfile is replaced by B set of values. How do I make it to take A set first and go to B set.
So what you have is two collections of numbers in the file you open as MYFILE. One set is labeled 'A' in column 3 and the other is labeled 'B' in column 3. The values in column 5 are an index, and the values in the last column are the ones you need to collect and add to NEWF.
What I said before is still mostly what you need to do. Here's a revised outline of the code you need to write:
-
Declare two arrays, one to hold the values from lines where column 3 is 'A' and another for lines where column 3 is 'B'. Something like:
my( @a_vals, @b_vals );
-
Read each line from MYFILE, use split to take it apart:
my( $type, $index, $value ) = ( split /\s+/ )[2, 4, -1];
-
Now you just put $value into the appropriate array by checking what $type is. An easy way to do that is with if/else, but I'm going to let you figure out the details. If you have Perl 5.10 or later, a nice way to handle this is with given/when.
-
Now change the while ( <NEWF> ) loop to insert the collected values where you want them. You get to figure out that part, as well.
You didn't show a sample of what the output should look like, so this is as far as I can go with what you've posted. If the output should have both 'A' and 'B' values at the end of a line, you do one thing. If you need two lines (one for each of the 'A' and 'B' values), you do something different. But we can't know unless you tell us. Which leads me to the following advice about how to get along well on PerlMonks:
-
Show your code. You did that. ++
-
Show sample data. You did that, but we had to ask more than once. And this last time, you posted way more data than necessary to show a typical sample. About five lines of each of the 'A' and 'B' types would have been enough.
-
Show the output you're getting and the output you want. You did that after we asked the first time, but when you came back with more questions and I asked for sample input and sample output, you posted input but no sample output.
I think you have enough additional information now to "fix" my code to do what you want. Give it a shot and come back with questions if you run into trouble.
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Sorry about not being clear. I could not figure out. Thank you.
My MYFILE looks like: It has two sets of values. Column 3 has A and B
IN CHAIN A RESIDUE 1 HAS ENERGY 28.8216
IN CHAIN A RESIDUE 2 HAS ENERGY 24.9274
IN CHAIN A RESIDUE 3 HAS ENERGY 19.0884
IN CHAIN B RESIDUE 1 HAS ENERGY 29.2508
IN CHAIN B RESIDUE 2 HAS ENERGY 28.0677
IN CHAIN B RESIDUE 3 HAS ENERGY 18.4152
My NEWF looks like: It has two sets of values. Last column has A and
+B
ATOM 1 N MET 1 4.751 25.841 -14.267 1.00 0.00
+ A
ATOM 2 HT1 MET 1 4.805 25.474 -15.239 1.00 0.00
+ A
ATOM 3 HT2 MET 1 4.342 26.797 -14.278 1.00 0.00
+ A
ATOM 21 HN ALA 2 7.312 24.620 -11.539 1.00 0.00
+ A
ATOM 22 CA ALA 2 6.858 25.683 -9.839 1.00 0.00
+ A
ATOM 23 HA ALA 2 6.844 26.753 -9.694 1.00 0.00
+ A
ATOM 24 CB ALA 2 5.754 24.998 -9.007 1.00 0.00
+ A
ATOM 36 OG1 THR 3 11.141 27.554 -8.457 1.00 93.20
+ A
ATOM 37 HG1 THR 3 10.623 27.711 -9.249 1.00 0.00
+ A
ATOM 38 CG2 THR 3 11.584 25.728 -9.911 1.00 91.24
+ A
ATOM 39 HG21 THR 3 12.484 26.243 -10.310 1.00 0.00
+ A
ATOM 8104 N MET 1 -6.496 -26.244 -13.291 1.00 0.00
+ B
ATOM 8105 HT1 MET 1 -6.452 -26.200 -14.329 1.00 0.00
+ B
ATOM 8106 HT2 MET 1 -5.949 -27.077 -12.992 1.00 0.00
+ B
ATOM 8123 N ALA 2 -8.788 -26.130 -10.521 1.00 0.00
+ B
ATOM 8124 HN ALA 2 -9.227 -25.264 -10.749 1.00 0.00
+ B
ATOM 8125 CA ALA 2 -9.147 -26.653 -9.220 1.00 0.00
+ B
ATOM 8126 HA ALA 2 -9.475 -27.676 -9.335 1.00 0.00
+ B
ATOM 8127 CB ALA 2 -7.979 -26.598 -8.218 1.00 0.00
+ B
ATOM 8133 N THR 3 -11.093 -26.367 -7.736 1.00 86.23
+ B
ATOM 8134 HN THR 3 -10.807 -27.207 -7.281 1.00 0.00
+ B
ATOM 8135 CA THR 3 -12.402 -25.826 -7.360 1.00 88.87
+ B
ATOM 8136 HA THR 3 -12.432 -24.774 -7.602 1.00 0.00
+ B
The last column values of MYFILE should be copied and repeated in last
+ but one column of my output. The two sets must be repeated.
My output looks like:
ATOM 1 N MET 1 4.751 25.841 -14.267 1.00 28.8216
+ A
ATOM 2 HT1 MET 1 4.805 25.474 -15.239 1.00 28.8216
+ A
ATOM 3 HT2 MET 1 4.342 26.797 -14.278 1.00 28.8216
+ A
ATOM 21 HN ALA 2 7.312 24.620 -11.539 1.00 24.9274
+ A
ATOM 22 CA ALA 2 6.858 25.683 -9.839 1.00 24.9274
+ A
ATOM 23 HA ALA 2 6.844 26.753 -9.694 1.00 24.9274
+ A
ATOM 24 CB ALA 2 5.754 24.998 -9.007 1.00 24.9274
+ A
ATOM 36 OG1 THR 3 11.141 27.554 -8.457 1.00 19.0884
+ A
ATOM 37 HG1 THR 3 10.623 27.711 -9.249 1.00 19.0884
+ A
ATOM 38 CG2 THR 3 11.584 25.728 -9.911 1.00 19.0884
+ A
ATOM 39 HG21 THR 3 12.484 26.243 -10.310 1.00 19.0884
+ A
ATOM 8104 N MET 1 -6.496 -26.244 -13.291 1.00 29.2508
+ B
ATOM 8105 HT1 MET 1 -6.452 -26.200 -14.329 1.00 29.2508
+ B
ATOM 8106 HT2 MET 1 -5.949 -27.077 -12.992 1.00 29.2508
+ B
ATOM 8123 N ALA 2 -8.788 -26.130 -10.521 1.00 28.0677
+ B
ATOM 8124 HN ALA 2 -9.227 -25.264 -10.749 1.00 28.0677
+ B
ATOM 8125 CA ALA 2 -9.147 -26.653 -9.220 1.00 28.0677
+ B
ATOM 8126 HA ALA 2 -9.475 -27.676 -9.335 1.00 28.0677
+ B
ATOM 8127 CB ALA 2 -7.979 -26.598 -8.218 1.00 28.0677
+ B
ATOM 8133 N THR 3 -11.093 -26.367 -7.736 1.00 18.4152
+ B
ATOM 8134 HN THR 3 -10.807 -27.207 -7.281 1.00 18.4152
+ B
ATOM 8135 CA THR 3 -12.402 -25.826 -7.360 1.00 18.4152
+ B
ATOM 8136 HA THR 3 -12.432 -24.774 -7.602 1.00 18.4152
+ B
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