USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 327 GLN : amide:sc= 0.747 K(o=1.6,f=0.14) USER MOD Set 1.2: A 331 GLN : amide:sc= 0.854 K(o=1.6,f=0.14) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.0281 K(o=-0.028,f=-1.6) USER MOD Single : A 322 MET CE :methyl -178:sc= 0 (180deg=-0.00609) USER MOD Single : A 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 332 SER OG : rot 79:sc= 1.23 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl 131:sc= -0.0697 (180deg=-1.35!) USER MOD Single : A 337 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 339 MET CE :methyl 171:sc=-0.000393 (180deg=-0.136) USER MOD Single : A 342 SER OG : rot 77:sc= 1.17 USER MOD Single : A 343 GLN : amide:sc= -0.0264 X(o=-0.026,f=-0.36) USER MOD Single : A 344 GLN : amide:sc= -0.0528 X(o=-0.053,f=-0.053) USER MOD Single : A 345 ASN : amide:sc= 0.206 X(o=0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 72 N PHE A 313 51.586 35.568 21.899 1.00 0.00 N ATOM 73 CA PHE A 313 50.925 36.696 22.582 1.00 0.00 C ATOM 74 C PHE A 313 51.220 38.068 21.958 1.00 0.00 C ATOM 75 O PHE A 313 50.558 39.044 22.259 1.00 0.00 O ATOM 76 CB PHE A 313 51.355 36.709 24.066 1.00 0.00 C ATOM 77 CG PHE A 313 50.433 37.518 24.961 1.00 0.00 C ATOM 78 CD1 PHE A 313 49.082 37.137 25.096 1.00 0.00 C ATOM 79 CD2 PHE A 313 50.912 38.642 25.666 1.00 0.00 C ATOM 80 CE1 PHE A 313 48.211 37.893 25.898 1.00 0.00 C ATOM 81 CE2 PHE A 313 50.032 39.399 26.458 1.00 0.00 C ATOM 82 CZ PHE A 313 48.681 39.029 26.574 1.00 0.00 C ATOM 0 HA PHE A 313 49.852 36.536 22.476 1.00 0.00 H new ATOM 0 HB2 PHE A 313 51.395 35.683 24.433 1.00 0.00 H new ATOM 0 HB3 PHE A 313 52.365 37.113 24.139 1.00 0.00 H new ATOM 0 HD1 PHE A 313 48.716 36.261 24.581 1.00 0.00 H new ATOM 0 HD2 PHE A 313 51.953 38.920 25.597 1.00 0.00 H new ATOM 0 HE1 PHE A 313 47.176 37.599 25.995 1.00 0.00 H new ATOM 0 HE2 PHE A 313 50.396 40.271 26.981 1.00 0.00 H new ATOM 0 HZ PHE A 313 48.008 39.616 27.181 1.00 0.00 H new ATOM 92 N GLY A 314 52.276 38.177 21.135 1.00 0.00 N ATOM 93 CA GLY A 314 52.692 39.432 20.485 1.00 0.00 C ATOM 94 C GLY A 314 53.278 40.522 21.390 1.00 0.00 C ATOM 95 O GLY A 314 54.123 41.284 20.932 1.00 0.00 O ATOM 0 H GLY A 314 52.874 37.385 20.899 1.00 0.00 H new ATOM 0 HA2 GLY A 314 53.433 39.190 19.723 1.00 0.00 H new ATOM 0 HA3 GLY A 314 51.828 39.849 19.968 1.00 0.00 H new ATOM 99 N ALA A 315 52.872 40.584 22.671 1.00 0.00 N ATOM 100 CA ALA A 315 53.297 41.620 23.619 1.00 0.00 C ATOM 101 C ALA A 315 54.542 41.256 24.449 1.00 0.00 C ATOM 102 O ALA A 315 55.135 42.136 25.078 1.00 0.00 O ATOM 103 CB ALA A 315 52.126 41.963 24.544 1.00 0.00 C ATOM 0 H ALA A 315 52.230 39.904 23.079 1.00 0.00 H new ATOM 0 HA ALA A 315 53.592 42.483 23.022 1.00 0.00 H new ATOM 0 HB1 ALA A 315 52.435 42.733 25.252 1.00 0.00 H new ATOM 0 HB2 ALA A 315 51.289 42.330 23.950 1.00 0.00 H new ATOM 0 HB3 ALA A 315 51.820 41.070 25.090 1.00 0.00 H new ATOM 109 N PHE A 316 54.919 39.981 24.501 1.00 0.00 N ATOM 110 CA PHE A 316 56.138 39.537 25.194 1.00 0.00 C ATOM 111 C PHE A 316 56.676 38.206 24.664 1.00 0.00 C ATOM 112 O PHE A 316 57.862 38.075 24.397 1.00 0.00 O ATOM 113 CB PHE A 316 55.877 39.441 26.717 1.00 0.00 C ATOM 114 CG PHE A 316 57.069 39.932 27.519 1.00 0.00 C ATOM 115 CD1 PHE A 316 58.169 39.079 27.768 1.00 0.00 C ATOM 116 CD2 PHE A 316 57.102 41.261 27.990 1.00 0.00 C ATOM 117 CE1 PHE A 316 59.272 39.544 28.486 1.00 0.00 C ATOM 118 CE2 PHE A 316 58.215 41.726 28.709 1.00 0.00 C ATOM 119 CZ PHE A 316 59.295 40.873 28.957 1.00 0.00 C ATOM 0 H PHE A 316 54.393 39.223 24.066 1.00 0.00 H new ATOM 0 HA PHE A 316 56.905 40.285 24.996 1.00 0.00 H new ATOM 0 HB2 PHE A 316 54.997 40.030 26.974 1.00 0.00 H new ATOM 0 HB3 PHE A 316 55.658 38.407 26.985 1.00 0.00 H new ATOM 0 HD1 PHE A 316 58.156 38.063 27.401 1.00 0.00 H new ATOM 0 HD2 PHE A 316 56.270 41.922 27.797 1.00 0.00 H new ATOM 0 HE1 PHE A 316 60.107 38.887 28.681 1.00 0.00 H new ATOM 0 HE2 PHE A 316 58.237 42.743 29.071 1.00 0.00 H new ATOM 0 HZ PHE A 316 60.149 41.233 29.511 1.00 0.00 H new ATOM 129 N SER A 317 55.787 37.237 24.404 1.00 0.00 N ATOM 130 CA SER A 317 56.133 35.858 23.966 1.00 0.00 C ATOM 131 C SER A 317 56.713 35.748 22.535 1.00 0.00 C ATOM 132 O SER A 317 56.731 34.658 21.963 1.00 0.00 O ATOM 133 CB SER A 317 54.895 34.964 24.136 1.00 0.00 C ATOM 134 OG SER A 317 55.240 33.728 24.742 1.00 0.00 O ATOM 0 H SER A 317 54.781 37.384 24.491 1.00 0.00 H new ATOM 0 HA SER A 317 56.949 35.521 24.605 1.00 0.00 H new ATOM 0 HB2 SER A 317 54.152 35.478 24.746 1.00 0.00 H new ATOM 0 HB3 SER A 317 54.438 34.781 23.164 1.00 0.00 H new ATOM 0 HG SER A 317 54.436 33.177 24.841 1.00 0.00 H new ATOM 140 N ILE A 318 57.119 36.869 21.935 1.00 0.00 N ATOM 141 CA ILE A 318 57.745 36.974 20.591 1.00 0.00 C ATOM 142 C ILE A 318 58.729 38.157 20.559 1.00 0.00 C ATOM 143 O ILE A 318 59.802 38.048 19.970 1.00 0.00 O ATOM 144 CB ILE A 318 56.708 37.054 19.413 1.00 0.00 C ATOM 145 CG1 ILE A 318 56.687 38.387 18.620 1.00 0.00 C ATOM 146 CG2 ILE A 318 55.262 36.702 19.830 1.00 0.00 C ATOM 147 CD1 ILE A 318 56.004 38.364 17.251 1.00 0.00 C ATOM 0 H ILE A 318 57.021 37.779 22.385 1.00 0.00 H new ATOM 0 HA ILE A 318 58.292 36.046 20.425 1.00 0.00 H new ATOM 0 HB ILE A 318 57.091 36.286 18.741 1.00 0.00 H new ATOM 0 HG12 ILE A 318 56.192 39.140 19.234 1.00 0.00 H new ATOM 0 HG13 ILE A 318 57.717 38.716 18.481 1.00 0.00 H new ATOM 0 HG21 ILE A 318 54.605 36.780 18.964 1.00 0.00 H new ATOM 0 HG22 ILE A 318 55.233 35.684 20.218 1.00 0.00 H new ATOM 0 HG23 ILE A 318 54.927 37.394 20.603 1.00 0.00 H new ATOM 0 HD11 ILE A 318 56.057 39.355 16.801 1.00 0.00 H new ATOM 0 HD12 ILE A 318 56.508 37.645 16.605 1.00 0.00 H new ATOM 0 HD13 ILE A 318 54.960 38.076 17.370 1.00 0.00 H new ATOM 159 N ASN A 319 58.341 39.283 21.147 1.00 0.00 N ATOM 160 CA ASN A 319 59.044 40.563 21.126 1.00 0.00 C ATOM 161 C ASN A 319 58.605 41.402 22.343 1.00 0.00 C ATOM 162 O ASN A 319 57.476 41.219 22.809 1.00 0.00 O ATOM 163 CB ASN A 319 58.686 41.339 19.833 1.00 0.00 C ATOM 164 CG ASN A 319 59.777 41.305 18.789 1.00 0.00 C ATOM 165 OD1 ASN A 319 60.941 41.502 19.077 1.00 0.00 O ATOM 166 ND2 ASN A 319 59.444 41.146 17.527 1.00 0.00 N ATOM 0 H ASN A 319 57.475 39.331 21.684 1.00 0.00 H new ATOM 0 HA ASN A 319 60.118 40.382 21.159 1.00 0.00 H new ATOM 0 HB2 ASN A 319 57.774 40.920 19.408 1.00 0.00 H new ATOM 0 HB3 ASN A 319 58.471 42.376 20.089 1.00 0.00 H new ATOM 0 HD21 ASN A 319 60.160 41.189 16.801 1.00 0.00 H new ATOM 0 HD22 ASN A 319 58.470 40.980 17.274 1.00 0.00 H new ATOM 173 N PRO A 320 59.420 42.376 22.813 1.00 0.00 N ATOM 174 CA PRO A 320 59.043 43.296 23.888 1.00 0.00 C ATOM 175 C PRO A 320 57.987 44.289 23.380 1.00 0.00 C ATOM 176 O PRO A 320 58.306 45.236 22.674 1.00 0.00 O ATOM 177 CB PRO A 320 60.361 43.957 24.294 1.00 0.00 C ATOM 178 CG PRO A 320 61.177 43.988 23.009 1.00 0.00 C ATOM 179 CD PRO A 320 60.739 42.705 22.292 1.00 0.00 C ATOM 0 HA PRO A 320 58.579 42.812 24.747 1.00 0.00 H new ATOM 0 HB2 PRO A 320 60.198 44.961 24.686 1.00 0.00 H new ATOM 0 HB3 PRO A 320 60.868 43.388 25.074 1.00 0.00 H new ATOM 0 HG2 PRO A 320 60.961 44.876 22.415 1.00 0.00 H new ATOM 0 HG3 PRO A 320 62.248 43.992 23.211 1.00 0.00 H new ATOM 0 HD2 PRO A 320 60.705 42.855 21.213 1.00 0.00 H new ATOM 0 HD3 PRO A 320 61.444 41.895 22.479 1.00 0.00 H new ATOM 187 N ALA A 321 56.713 44.017 23.675 1.00 0.00 N ATOM 188 CA ALA A 321 55.507 44.743 23.234 1.00 0.00 C ATOM 189 C ALA A 321 55.287 44.925 21.709 1.00 0.00 C ATOM 190 O ALA A 321 54.183 45.279 21.302 1.00 0.00 O ATOM 191 CB ALA A 321 55.373 46.034 24.060 1.00 0.00 C ATOM 0 H ALA A 321 56.474 43.226 24.273 1.00 0.00 H new ATOM 0 HA ALA A 321 54.667 44.081 23.444 1.00 0.00 H new ATOM 0 HB1 ALA A 321 54.484 46.579 23.742 1.00 0.00 H new ATOM 0 HB2 ALA A 321 55.286 45.782 25.117 1.00 0.00 H new ATOM 0 HB3 ALA A 321 56.254 46.657 23.907 1.00 0.00 H new ATOM 197 N MET A 322 56.276 44.614 20.863 1.00 0.00 N ATOM 198 CA MET A 322 56.331 45.099 19.476 1.00 0.00 C ATOM 199 C MET A 322 55.172 44.636 18.586 1.00 0.00 C ATOM 200 O MET A 322 54.612 45.449 17.853 1.00 0.00 O ATOM 201 CB MET A 322 57.677 44.685 18.840 1.00 0.00 C ATOM 202 CG MET A 322 58.163 45.661 17.769 1.00 0.00 C ATOM 203 SD MET A 322 59.516 46.755 18.288 1.00 0.00 S ATOM 204 CE MET A 322 58.802 47.564 19.749 1.00 0.00 C ATOM 0 H MET A 322 57.063 44.018 21.120 1.00 0.00 H new ATOM 0 HA MET A 322 56.237 46.183 19.535 1.00 0.00 H new ATOM 0 HB2 MET A 322 58.432 44.608 19.622 1.00 0.00 H new ATOM 0 HB3 MET A 322 57.573 43.694 18.399 1.00 0.00 H new ATOM 0 HG2 MET A 322 58.490 45.090 16.900 1.00 0.00 H new ATOM 0 HG3 MET A 322 57.321 46.275 17.449 1.00 0.00 H new ATOM 0 HE1 MET A 322 59.512 48.288 20.147 1.00 0.00 H new ATOM 0 HE2 MET A 322 57.881 48.075 19.468 1.00 0.00 H new ATOM 0 HE3 MET A 322 58.583 46.814 20.510 1.00 0.00 H new ATOM 214 N MET A 323 54.788 43.355 18.643 1.00 0.00 N ATOM 215 CA MET A 323 53.759 42.825 17.730 1.00 0.00 C ATOM 216 C MET A 323 52.357 43.221 18.194 1.00 0.00 C ATOM 217 O MET A 323 51.570 43.716 17.403 1.00 0.00 O ATOM 218 CB MET A 323 53.881 41.292 17.578 1.00 0.00 C ATOM 219 CG MET A 323 53.722 40.817 16.135 1.00 0.00 C ATOM 220 SD MET A 323 52.176 41.269 15.306 1.00 0.00 S ATOM 221 CE MET A 323 52.827 42.325 13.984 1.00 0.00 C ATOM 0 H MET A 323 55.166 42.672 19.300 1.00 0.00 H new ATOM 0 HA MET A 323 53.926 43.270 16.749 1.00 0.00 H new ATOM 0 HB2 MET A 323 54.853 40.972 17.954 1.00 0.00 H new ATOM 0 HB3 MET A 323 53.125 40.810 18.198 1.00 0.00 H new ATOM 0 HG2 MET A 323 54.552 41.214 15.551 1.00 0.00 H new ATOM 0 HG3 MET A 323 53.813 39.731 16.120 1.00 0.00 H new ATOM 0 HE1 MET A 323 52.003 42.692 13.373 1.00 0.00 H new ATOM 0 HE2 MET A 323 53.359 43.170 14.422 1.00 0.00 H new ATOM 0 HE3 MET A 323 53.512 41.749 13.362 1.00 0.00 H new ATOM 231 N ALA A 324 52.062 43.062 19.490 1.00 0.00 N ATOM 232 CA ALA A 324 50.758 43.433 20.034 1.00 0.00 C ATOM 233 C ALA A 324 50.502 44.945 19.911 1.00 0.00 C ATOM 234 O ALA A 324 49.407 45.336 19.537 1.00 0.00 O ATOM 235 CB ALA A 324 50.642 42.963 21.481 1.00 0.00 C ATOM 0 H ALA A 324 52.711 42.679 20.178 1.00 0.00 H new ATOM 0 HA ALA A 324 49.987 42.934 19.446 1.00 0.00 H new ATOM 0 HB1 ALA A 324 49.667 43.244 21.878 1.00 0.00 H new ATOM 0 HB2 ALA A 324 50.752 41.879 21.521 1.00 0.00 H new ATOM 0 HB3 ALA A 324 51.425 43.429 22.079 1.00 0.00 H new ATOM 241 N ALA A 325 51.523 45.787 20.144 1.00 0.00 N ATOM 242 CA ALA A 325 51.400 47.219 19.888 1.00 0.00 C ATOM 243 C ALA A 325 51.178 47.500 18.390 1.00 0.00 C ATOM 244 O ALA A 325 50.250 48.229 18.065 1.00 0.00 O ATOM 245 CB ALA A 325 52.625 47.959 20.439 1.00 0.00 C ATOM 0 H ALA A 325 52.432 45.498 20.506 1.00 0.00 H new ATOM 0 HA ALA A 325 50.520 47.595 20.410 1.00 0.00 H new ATOM 0 HB1 ALA A 325 52.524 49.026 20.243 1.00 0.00 H new ATOM 0 HB2 ALA A 325 52.698 47.793 21.514 1.00 0.00 H new ATOM 0 HB3 ALA A 325 53.526 47.585 19.952 1.00 0.00 H new ATOM 251 N ALA A 326 51.950 46.902 17.478 1.00 0.00 N ATOM 252 CA ALA A 326 51.768 47.128 16.037 1.00 0.00 C ATOM 253 C ALA A 326 50.391 46.666 15.514 1.00 0.00 C ATOM 254 O ALA A 326 49.814 47.337 14.660 1.00 0.00 O ATOM 255 CB ALA A 326 52.907 46.440 15.286 1.00 0.00 C ATOM 0 H ALA A 326 52.707 46.258 17.709 1.00 0.00 H new ATOM 0 HA ALA A 326 51.795 48.203 15.858 1.00 0.00 H new ATOM 0 HB1 ALA A 326 52.785 46.599 14.215 1.00 0.00 H new ATOM 0 HB2 ALA A 326 53.860 46.858 15.609 1.00 0.00 H new ATOM 0 HB3 ALA A 326 52.889 45.371 15.498 1.00 0.00 H new ATOM 261 N GLN A 327 49.847 45.560 16.032 1.00 0.00 N ATOM 262 CA GLN A 327 48.517 45.067 15.658 1.00 0.00 C ATOM 263 C GLN A 327 47.409 45.957 16.265 1.00 0.00 C ATOM 264 O GLN A 327 46.540 46.445 15.552 1.00 0.00 O ATOM 265 CB GLN A 327 48.377 43.582 16.066 1.00 0.00 C ATOM 266 CG GLN A 327 47.602 42.740 15.045 1.00 0.00 C ATOM 267 CD GLN A 327 46.154 43.167 14.828 1.00 0.00 C ATOM 268 OE1 GLN A 327 45.384 43.383 15.751 1.00 0.00 O ATOM 269 NE2 GLN A 327 45.708 43.276 13.593 1.00 0.00 N ATOM 0 H GLN A 327 50.319 44.979 16.725 1.00 0.00 H new ATOM 0 HA GLN A 327 48.399 45.124 14.576 1.00 0.00 H new ATOM 0 HB2 GLN A 327 49.371 43.154 16.199 1.00 0.00 H new ATOM 0 HB3 GLN A 327 47.873 43.524 17.031 1.00 0.00 H new ATOM 0 HG2 GLN A 327 48.125 42.782 14.090 1.00 0.00 H new ATOM 0 HG3 GLN A 327 47.614 41.700 15.370 1.00 0.00 H new ATOM 0 HE21 GLN A 327 46.334 43.100 12.807 1.00 0.00 H new ATOM 0 HE22 GLN A 327 44.737 43.536 13.423 1.00 0.00 H new ATOM 278 N ALA A 328 47.481 46.220 17.580 1.00 0.00 N ATOM 279 CA ALA A 328 46.452 46.972 18.288 1.00 0.00 C ATOM 280 C ALA A 328 46.518 48.503 18.072 1.00 0.00 C ATOM 281 O ALA A 328 45.519 49.168 18.333 1.00 0.00 O ATOM 282 CB ALA A 328 46.495 46.591 19.774 1.00 0.00 C ATOM 0 H ALA A 328 48.253 45.916 18.173 1.00 0.00 H new ATOM 0 HA ALA A 328 45.488 46.692 17.862 1.00 0.00 H new ATOM 0 HB1 ALA A 328 45.729 47.147 20.315 1.00 0.00 H new ATOM 0 HB2 ALA A 328 46.310 45.522 19.881 1.00 0.00 H new ATOM 0 HB3 ALA A 328 47.476 46.833 20.183 1.00 0.00 H new ATOM 288 N ALA A 329 47.625 49.050 17.563 1.00 0.00 N ATOM 289 CA ALA A 329 47.822 50.484 17.313 1.00 0.00 C ATOM 290 C ALA A 329 46.675 51.097 16.514 1.00 0.00 C ATOM 291 O ALA A 329 46.111 52.117 16.910 1.00 0.00 O ATOM 292 CB ALA A 329 49.147 50.682 16.542 1.00 0.00 C ATOM 0 H ALA A 329 48.437 48.490 17.304 1.00 0.00 H new ATOM 0 HA ALA A 329 47.854 50.990 18.278 1.00 0.00 H new ATOM 0 HB1 ALA A 329 49.302 51.744 16.352 1.00 0.00 H new ATOM 0 HB2 ALA A 329 49.975 50.295 17.136 1.00 0.00 H new ATOM 0 HB3 ALA A 329 49.100 50.147 15.594 1.00 0.00 H new ATOM 298 N LEU A 330 46.311 50.456 15.396 1.00 0.00 N ATOM 299 CA LEU A 330 45.205 50.913 14.546 1.00 0.00 C ATOM 300 C LEU A 330 43.891 50.223 14.930 1.00 0.00 C ATOM 301 O LEU A 330 42.838 50.859 14.896 1.00 0.00 O ATOM 302 CB LEU A 330 45.546 50.736 13.055 1.00 0.00 C ATOM 303 CG LEU A 330 46.982 51.185 12.675 1.00 0.00 C ATOM 304 CD1 LEU A 330 47.892 49.961 12.502 1.00 0.00 C ATOM 305 CD2 LEU A 330 46.984 51.966 11.360 1.00 0.00 C ATOM 0 H LEU A 330 46.772 49.611 15.057 1.00 0.00 H new ATOM 0 HA LEU A 330 45.062 51.980 14.715 1.00 0.00 H new ATOM 0 HB2 LEU A 330 45.422 49.687 12.787 1.00 0.00 H new ATOM 0 HB3 LEU A 330 44.830 51.303 12.460 1.00 0.00 H new ATOM 0 HG LEU A 330 47.348 51.822 13.480 1.00 0.00 H new ATOM 0 HD11 LEU A 330 48.897 50.289 12.235 1.00 0.00 H new ATOM 0 HD12 LEU A 330 47.929 49.400 13.436 1.00 0.00 H new ATOM 0 HD13 LEU A 330 47.497 49.323 11.711 1.00 0.00 H new ATOM 0 HD21 LEU A 330 48.003 52.268 11.118 1.00 0.00 H new ATOM 0 HD22 LEU A 330 46.593 51.335 10.562 1.00 0.00 H new ATOM 0 HD23 LEU A 330 46.357 52.852 11.462 1.00 0.00 H new ATOM 317 N GLN A 331 43.959 48.957 15.368 1.00 0.00 N ATOM 318 CA GLN A 331 42.775 48.195 15.789 1.00 0.00 C ATOM 319 C GLN A 331 42.028 48.876 16.938 1.00 0.00 C ATOM 320 O GLN A 331 40.807 48.825 16.971 1.00 0.00 O ATOM 321 CB GLN A 331 43.175 46.763 16.201 1.00 0.00 C ATOM 322 CG GLN A 331 42.013 45.772 16.064 1.00 0.00 C ATOM 323 CD GLN A 331 42.027 44.717 17.169 1.00 0.00 C ATOM 324 OE1 GLN A 331 41.189 44.715 18.055 1.00 0.00 O ATOM 325 NE2 GLN A 331 42.962 43.790 17.188 1.00 0.00 N ATOM 0 H GLN A 331 44.832 48.435 15.440 1.00 0.00 H new ATOM 0 HA GLN A 331 42.101 48.154 14.934 1.00 0.00 H new ATOM 0 HB2 GLN A 331 44.009 46.429 15.584 1.00 0.00 H new ATOM 0 HB3 GLN A 331 43.525 46.769 17.233 1.00 0.00 H new ATOM 0 HG2 GLN A 331 41.068 46.315 16.093 1.00 0.00 H new ATOM 0 HG3 GLN A 331 42.068 45.280 15.093 1.00 0.00 H new ATOM 0 HE21 GLN A 331 43.675 43.769 16.459 1.00 0.00 H new ATOM 0 HE22 GLN A 331 42.974 43.092 17.932 1.00 0.00 H new ATOM 334 N SER A 332 42.726 49.586 17.838 1.00 0.00 N ATOM 335 CA SER A 332 42.109 50.383 18.918 1.00 0.00 C ATOM 336 C SER A 332 41.074 51.378 18.391 1.00 0.00 C ATOM 337 O SER A 332 40.011 51.526 18.992 1.00 0.00 O ATOM 338 CB SER A 332 43.179 51.166 19.690 1.00 0.00 C ATOM 339 OG SER A 332 44.082 50.283 20.324 1.00 0.00 O ATOM 0 H SER A 332 43.745 49.625 17.839 1.00 0.00 H new ATOM 0 HA SER A 332 41.607 49.671 19.574 1.00 0.00 H new ATOM 0 HB2 SER A 332 43.721 51.821 19.008 1.00 0.00 H new ATOM 0 HB3 SER A 332 42.704 51.805 20.434 1.00 0.00 H new ATOM 0 HG SER A 332 44.730 49.951 19.668 1.00 0.00 H new ATOM 345 N SER A 333 41.323 52.017 17.250 1.00 0.00 N ATOM 346 CA SER A 333 40.400 52.979 16.631 1.00 0.00 C ATOM 347 C SER A 333 39.083 52.321 16.175 1.00 0.00 C ATOM 348 O SER A 333 38.007 52.919 16.259 1.00 0.00 O ATOM 349 CB SER A 333 41.110 53.643 15.451 1.00 0.00 C ATOM 350 OG SER A 333 40.431 54.821 15.065 1.00 0.00 O ATOM 0 H SER A 333 42.183 51.882 16.718 1.00 0.00 H new ATOM 0 HA SER A 333 40.126 53.725 17.377 1.00 0.00 H new ATOM 0 HB2 SER A 333 42.138 53.882 15.725 1.00 0.00 H new ATOM 0 HB3 SER A 333 41.156 52.951 14.610 1.00 0.00 H new ATOM 0 HG SER A 333 40.898 55.235 14.310 1.00 0.00 H new ATOM 356 N TRP A 334 39.138 51.059 15.761 1.00 0.00 N ATOM 357 CA TRP A 334 37.970 50.245 15.406 1.00 0.00 C ATOM 358 C TRP A 334 37.308 49.646 16.652 1.00 0.00 C ATOM 359 O TRP A 334 36.085 49.646 16.798 1.00 0.00 O ATOM 360 CB TRP A 334 38.427 49.171 14.392 1.00 0.00 C ATOM 361 CG TRP A 334 39.257 49.654 13.231 1.00 0.00 C ATOM 362 CD1 TRP A 334 39.133 50.852 12.626 1.00 0.00 C ATOM 363 CD2 TRP A 334 40.365 48.981 12.550 1.00 0.00 C ATOM 364 NE1 TRP A 334 40.092 50.982 11.642 1.00 0.00 N ATOM 365 CE2 TRP A 334 40.890 49.861 11.553 1.00 0.00 C ATOM 366 CE3 TRP A 334 40.990 47.714 12.659 1.00 0.00 C ATOM 367 CZ2 TRP A 334 41.979 49.529 10.738 1.00 0.00 C ATOM 368 CZ3 TRP A 334 42.079 47.361 11.851 1.00 0.00 C ATOM 369 CH2 TRP A 334 42.583 48.269 10.886 1.00 0.00 C ATOM 0 H TRP A 334 40.019 50.556 15.659 1.00 0.00 H new ATOM 0 HA TRP A 334 37.202 50.863 14.941 1.00 0.00 H new ATOM 0 HB2 TRP A 334 38.999 48.415 14.930 1.00 0.00 H new ATOM 0 HB3 TRP A 334 37.540 48.677 13.995 1.00 0.00 H new ATOM 0 HD1 TRP A 334 38.393 51.599 12.874 1.00 0.00 H new ATOM 0 HE1 TRP A 334 40.198 51.807 11.052 1.00 0.00 H new ATOM 0 HE3 TRP A 334 40.618 47.003 13.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 334 42.349 50.231 10.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 334 42.538 46.390 11.964 1.00 0.00 H new ATOM 0 HH2 TRP A 334 43.426 47.994 10.269 1.00 0.00 H new ATOM 380 N GLY A 335 38.131 49.208 17.619 1.00 0.00 N ATOM 381 CA GLY A 335 37.728 48.677 18.915 1.00 0.00 C ATOM 382 C GLY A 335 36.975 49.691 19.778 1.00 0.00 C ATOM 383 O GLY A 335 36.082 49.278 20.512 1.00 0.00 O ATOM 0 H GLY A 335 39.144 49.219 17.504 1.00 0.00 H new ATOM 0 HA2 GLY A 335 37.097 47.802 18.761 1.00 0.00 H new ATOM 0 HA3 GLY A 335 38.614 48.340 19.453 1.00 0.00 H new ATOM 387 N MET A 336 37.220 50.997 19.630 1.00 0.00 N ATOM 388 CA MET A 336 36.411 52.047 20.264 1.00 0.00 C ATOM 389 C MET A 336 34.918 51.910 19.934 1.00 0.00 C ATOM 390 O MET A 336 34.080 52.049 20.820 1.00 0.00 O ATOM 391 CB MET A 336 36.883 53.439 19.796 1.00 0.00 C ATOM 392 CG MET A 336 38.229 53.896 20.388 1.00 0.00 C ATOM 393 SD MET A 336 38.161 54.666 22.029 1.00 0.00 S ATOM 394 CE MET A 336 38.267 53.221 23.127 1.00 0.00 C ATOM 0 H MET A 336 37.988 51.359 19.065 1.00 0.00 H new ATOM 0 HA MET A 336 36.542 51.935 21.340 1.00 0.00 H new ATOM 0 HB2 MET A 336 36.963 53.434 18.709 1.00 0.00 H new ATOM 0 HB3 MET A 336 36.120 54.173 20.056 1.00 0.00 H new ATOM 0 HG2 MET A 336 38.891 53.032 20.442 1.00 0.00 H new ATOM 0 HG3 MET A 336 38.685 54.604 19.696 1.00 0.00 H new ATOM 0 HE1 MET A 336 39.027 53.397 23.888 1.00 0.00 H new ATOM 0 HE2 MET A 336 37.303 53.058 23.608 1.00 0.00 H new ATOM 0 HE3 MET A 336 38.535 52.340 22.544 1.00 0.00 H new ATOM 404 N MET A 337 34.575 51.570 18.688 1.00 0.00 N ATOM 405 CA MET A 337 33.175 51.339 18.282 1.00 0.00 C ATOM 406 C MET A 337 32.693 49.966 18.761 1.00 0.00 C ATOM 407 O MET A 337 31.592 49.848 19.303 1.00 0.00 O ATOM 408 CB MET A 337 33.045 51.482 16.755 1.00 0.00 C ATOM 409 CG MET A 337 33.598 52.809 16.234 1.00 0.00 C ATOM 410 SD MET A 337 33.452 53.032 14.442 1.00 0.00 S ATOM 411 CE MET A 337 34.558 54.458 14.250 1.00 0.00 C ATOM 0 H MET A 337 35.250 51.446 17.933 1.00 0.00 H new ATOM 0 HA MET A 337 32.538 52.089 18.751 1.00 0.00 H new ATOM 0 HB2 MET A 337 33.572 50.659 16.272 1.00 0.00 H new ATOM 0 HB3 MET A 337 31.995 51.396 16.475 1.00 0.00 H new ATOM 0 HG2 MET A 337 33.077 53.626 16.733 1.00 0.00 H new ATOM 0 HG3 MET A 337 34.649 52.884 16.512 1.00 0.00 H new ATOM 0 HE1 MET A 337 34.599 54.747 13.200 1.00 0.00 H new ATOM 0 HE2 MET A 337 34.182 55.292 14.842 1.00 0.00 H new ATOM 0 HE3 MET A 337 35.558 54.192 14.593 1.00 0.00 H new ATOM 421 N GLY A 338 33.541 48.950 18.622 1.00 0.00 N ATOM 422 CA GLY A 338 33.261 47.572 19.055 1.00 0.00 C ATOM 423 C GLY A 338 32.971 47.438 20.554 1.00 0.00 C ATOM 424 O GLY A 338 32.048 46.712 20.913 1.00 0.00 O ATOM 0 H GLY A 338 34.462 49.058 18.197 1.00 0.00 H new ATOM 0 HA2 GLY A 338 32.407 47.192 18.494 1.00 0.00 H new ATOM 0 HA3 GLY A 338 34.114 46.942 18.802 1.00 0.00 H new ATOM 428 N MET A 339 33.690 48.161 21.414 1.00 0.00 N ATOM 429 CA MET A 339 33.500 48.172 22.866 1.00 0.00 C ATOM 430 C MET A 339 32.168 48.803 23.278 1.00 0.00 C ATOM 431 O MET A 339 31.532 48.308 24.201 1.00 0.00 O ATOM 432 CB MET A 339 34.642 48.962 23.539 1.00 0.00 C ATOM 433 CG MET A 339 35.946 48.163 23.625 1.00 0.00 C ATOM 434 SD MET A 339 37.368 49.111 24.226 1.00 0.00 S ATOM 435 CE MET A 339 36.802 49.595 25.886 1.00 0.00 C ATOM 0 H MET A 339 34.445 48.775 21.109 1.00 0.00 H new ATOM 0 HA MET A 339 33.501 47.132 23.191 1.00 0.00 H new ATOM 0 HB2 MET A 339 34.820 49.881 22.980 1.00 0.00 H new ATOM 0 HB3 MET A 339 34.333 49.254 24.543 1.00 0.00 H new ATOM 0 HG2 MET A 339 35.791 47.308 24.283 1.00 0.00 H new ATOM 0 HG3 MET A 339 36.181 47.767 22.637 1.00 0.00 H new ATOM 0 HE1 MET A 339 37.629 50.045 26.436 1.00 0.00 H new ATOM 0 HE2 MET A 339 35.990 50.317 25.797 1.00 0.00 H new ATOM 0 HE3 MET A 339 36.448 48.714 26.421 1.00 0.00 H new ATOM 445 N LEU A 340 31.735 49.882 22.618 1.00 0.00 N ATOM 446 CA LEU A 340 30.494 50.570 22.956 1.00 0.00 C ATOM 447 C LEU A 340 29.268 49.775 22.471 1.00 0.00 C ATOM 448 O LEU A 340 28.304 49.592 23.220 1.00 0.00 O ATOM 449 CB LEU A 340 30.528 51.998 22.371 1.00 0.00 C ATOM 450 CG LEU A 340 31.652 52.886 22.941 1.00 0.00 C ATOM 451 CD1 LEU A 340 31.730 54.198 22.158 1.00 0.00 C ATOM 452 CD2 LEU A 340 31.460 53.215 24.426 1.00 0.00 C ATOM 0 H LEU A 340 32.238 50.300 21.835 1.00 0.00 H new ATOM 0 HA LEU A 340 30.404 50.644 24.040 1.00 0.00 H new ATOM 0 HB2 LEU A 340 30.644 51.933 21.289 1.00 0.00 H new ATOM 0 HB3 LEU A 340 29.568 52.479 22.560 1.00 0.00 H new ATOM 0 HG LEU A 340 32.575 52.316 22.841 1.00 0.00 H new ATOM 0 HD11 LEU A 340 32.527 54.819 22.567 1.00 0.00 H new ATOM 0 HD12 LEU A 340 31.939 53.984 21.110 1.00 0.00 H new ATOM 0 HD13 LEU A 340 30.780 54.727 22.238 1.00 0.00 H new ATOM 0 HD21 LEU A 340 32.283 53.842 24.769 1.00 0.00 H new ATOM 0 HD22 LEU A 340 30.518 53.746 24.562 1.00 0.00 H new ATOM 0 HD23 LEU A 340 31.443 52.291 25.004 1.00 0.00 H new ATOM 464 N ALA A 341 29.336 49.214 21.257 1.00 0.00 N ATOM 465 CA ALA A 341 28.311 48.313 20.738 1.00 0.00 C ATOM 466 C ALA A 341 28.221 47.035 21.593 1.00 0.00 C ATOM 467 O ALA A 341 27.153 46.689 22.098 1.00 0.00 O ATOM 468 CB ALA A 341 28.613 48.024 19.268 1.00 0.00 C ATOM 0 H ALA A 341 30.107 49.375 20.609 1.00 0.00 H new ATOM 0 HA ALA A 341 27.329 48.782 20.798 1.00 0.00 H new ATOM 0 HB1 ALA A 341 27.855 47.352 18.866 1.00 0.00 H new ATOM 0 HB2 ALA A 341 28.606 48.957 18.705 1.00 0.00 H new ATOM 0 HB3 ALA A 341 29.594 47.557 19.183 1.00 0.00 H new ATOM 474 N SER A 342 29.360 46.382 21.858 1.00 0.00 N ATOM 475 CA SER A 342 29.451 45.140 22.649 1.00 0.00 C ATOM 476 C SER A 342 29.489 45.378 24.172 1.00 0.00 C ATOM 477 O SER A 342 30.019 44.564 24.914 1.00 0.00 O ATOM 478 CB SER A 342 30.625 44.249 22.205 1.00 0.00 C ATOM 479 OG SER A 342 30.814 44.295 20.798 1.00 0.00 O ATOM 0 H SER A 342 30.267 46.707 21.522 1.00 0.00 H new ATOM 0 HA SER A 342 28.524 44.607 22.441 1.00 0.00 H new ATOM 0 HB2 SER A 342 31.537 44.572 22.706 1.00 0.00 H new ATOM 0 HB3 SER A 342 30.439 43.220 22.514 1.00 0.00 H new ATOM 0 HG SER A 342 31.256 45.135 20.555 1.00 0.00 H new ATOM 485 N GLN A 343 28.923 46.493 24.626 1.00 0.00 N ATOM 486 CA GLN A 343 28.564 46.736 26.031 1.00 0.00 C ATOM 487 C GLN A 343 27.041 46.645 26.175 1.00 0.00 C ATOM 488 O GLN A 343 26.526 45.669 26.703 1.00 0.00 O ATOM 489 CB GLN A 343 29.137 48.090 26.495 1.00 0.00 C ATOM 490 CG GLN A 343 30.493 47.936 27.212 1.00 0.00 C ATOM 491 CD GLN A 343 30.327 47.466 28.658 1.00 0.00 C ATOM 492 OE1 GLN A 343 29.499 47.966 29.401 1.00 0.00 O ATOM 493 NE2 GLN A 343 31.113 46.524 29.125 1.00 0.00 N ATOM 0 H GLN A 343 28.693 47.277 24.015 1.00 0.00 H new ATOM 0 HA GLN A 343 29.002 45.978 26.681 1.00 0.00 H new ATOM 0 HB2 GLN A 343 29.257 48.746 25.633 1.00 0.00 H new ATOM 0 HB3 GLN A 343 28.426 48.572 27.166 1.00 0.00 H new ATOM 0 HG2 GLN A 343 31.112 47.223 26.668 1.00 0.00 H new ATOM 0 HG3 GLN A 343 31.020 48.890 27.199 1.00 0.00 H new ATOM 0 HE21 GLN A 343 31.811 46.095 28.518 1.00 0.00 H new ATOM 0 HE22 GLN A 343 31.026 46.221 30.095 1.00 0.00 H new ATOM 502 N GLN A 344 26.306 47.632 25.642 1.00 0.00 N ATOM 503 CA GLN A 344 24.860 47.765 25.864 1.00 0.00 C ATOM 504 C GLN A 344 24.007 47.613 24.592 1.00 0.00 C ATOM 505 O GLN A 344 22.784 47.689 24.674 1.00 0.00 O ATOM 506 CB GLN A 344 24.598 49.094 26.580 1.00 0.00 C ATOM 507 CG GLN A 344 24.908 49.024 28.086 1.00 0.00 C ATOM 508 CD GLN A 344 23.878 48.197 28.846 1.00 0.00 C ATOM 509 OE1 GLN A 344 24.115 47.084 29.279 1.00 0.00 O ATOM 510 NE2 GLN A 344 22.671 48.686 29.039 1.00 0.00 N ATOM 0 H GLN A 344 26.698 48.360 25.045 1.00 0.00 H new ATOM 0 HA GLN A 344 24.542 46.932 26.491 1.00 0.00 H new ATOM 0 HB2 GLN A 344 25.206 49.875 26.123 1.00 0.00 H new ATOM 0 HB3 GLN A 344 23.555 49.379 26.440 1.00 0.00 H new ATOM 0 HG2 GLN A 344 25.898 48.592 28.232 1.00 0.00 H new ATOM 0 HG3 GLN A 344 24.937 50.033 28.497 1.00 0.00 H new ATOM 0 HE21 GLN A 344 22.436 49.615 28.691 1.00 0.00 H new ATOM 0 HE22 GLN A 344 21.971 48.136 29.537 1.00 0.00 H new ATOM 519 N ASN A 345 24.622 47.405 23.415 1.00 0.00 N ATOM 520 CA ASN A 345 23.898 47.264 22.147 1.00 0.00 C ATOM 521 C ASN A 345 23.826 45.806 21.645 1.00 0.00 C ATOM 522 O ASN A 345 22.851 45.447 20.987 1.00 0.00 O ATOM 523 CB ASN A 345 24.524 48.208 21.107 1.00 0.00 C ATOM 524 CG ASN A 345 23.486 48.934 20.278 1.00 0.00 C ATOM 525 OD1 ASN A 345 23.522 50.139 20.128 1.00 0.00 O ATOM 526 ND2 ASN A 345 22.510 48.245 19.746 1.00 0.00 N ATOM 0 H ASN A 345 25.635 47.330 23.320 1.00 0.00 H new ATOM 0 HA ASN A 345 22.859 47.549 22.314 1.00 0.00 H new ATOM 0 HB2 ASN A 345 25.152 48.939 21.617 1.00 0.00 H new ATOM 0 HB3 ASN A 345 25.174 47.634 20.447 1.00 0.00 H new ATOM 0 HD21 ASN A 345 21.784 48.720 19.209 1.00 0.00 H new ATOM 0 HD22 ASN A 345 22.474 47.233 19.868 1.00 0.00 H new