USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 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 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 327 GLN : amide:sc= 0 K(o=0,f=-3!) USER MOD Single : A 317 SER OG : rot 180:sc= 0 USER MOD Single : A 319 ASN : amide:sc= -0.0154 X(o=-0.015,f=-0.12) USER MOD Single : A 322 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 331 GLN : amide:sc= -0.021 X(o=-0.021,f=-0.22) USER MOD Single : A 332 SER OG : rot 83:sc= 1.27 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 337 MET CE :methyl -133:sc= -0.0146 (180deg=-0.0932) USER MOD Single : A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 342 SER OG : rot 87:sc= 0.0117 USER MOD Single : A 343 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 344 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.026) USER MOD Single : A 345 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 72 N PHE A 313 51.774 35.823 23.330 1.00 0.00 N ATOM 73 CA PHE A 313 51.235 37.091 23.880 1.00 0.00 C ATOM 74 C PHE A 313 51.283 38.232 22.835 1.00 0.00 C ATOM 75 O PHE A 313 50.625 39.259 22.997 1.00 0.00 O ATOM 76 CB PHE A 313 52.006 37.593 25.132 1.00 0.00 C ATOM 77 CG PHE A 313 51.406 38.786 25.868 1.00 0.00 C ATOM 78 CD1 PHE A 313 50.002 38.916 26.030 1.00 0.00 C ATOM 79 CD2 PHE A 313 52.249 39.740 26.473 1.00 0.00 C ATOM 80 CE1 PHE A 313 49.470 40.008 26.745 1.00 0.00 C ATOM 81 CE2 PHE A 313 51.718 40.813 27.199 1.00 0.00 C ATOM 82 CZ PHE A 313 50.323 40.952 27.330 1.00 0.00 C ATOM 0 HA PHE A 313 50.208 36.854 24.157 1.00 0.00 H new ATOM 0 HB2 PHE A 313 52.090 36.765 25.836 1.00 0.00 H new ATOM 0 HB3 PHE A 313 53.019 37.855 24.826 1.00 0.00 H new ATOM 0 HD1 PHE A 313 49.340 38.177 25.604 1.00 0.00 H new ATOM 0 HD2 PHE A 313 53.320 39.642 26.375 1.00 0.00 H new ATOM 0 HE1 PHE A 313 48.400 40.117 26.842 1.00 0.00 H new ATOM 0 HE2 PHE A 313 52.378 41.534 27.658 1.00 0.00 H new ATOM 0 HZ PHE A 313 49.912 41.785 27.881 1.00 0.00 H new ATOM 92 N GLY A 314 52.157 38.140 21.825 1.00 0.00 N ATOM 93 CA GLY A 314 52.439 39.233 20.871 1.00 0.00 C ATOM 94 C GLY A 314 53.272 40.396 21.451 1.00 0.00 C ATOM 95 O GLY A 314 54.164 40.894 20.765 1.00 0.00 O ATOM 0 H GLY A 314 52.698 37.295 21.640 1.00 0.00 H new ATOM 0 HA2 GLY A 314 52.966 38.820 20.011 1.00 0.00 H new ATOM 0 HA3 GLY A 314 51.493 39.630 20.504 1.00 0.00 H new ATOM 99 N ALA A 315 53.042 40.792 22.702 1.00 0.00 N ATOM 100 CA ALA A 315 53.677 41.978 23.321 1.00 0.00 C ATOM 101 C ALA A 315 54.983 41.695 24.099 1.00 0.00 C ATOM 102 O ALA A 315 55.647 42.634 24.513 1.00 0.00 O ATOM 103 CB ALA A 315 52.661 42.677 24.230 1.00 0.00 C ATOM 0 H ALA A 315 52.405 40.301 23.329 1.00 0.00 H new ATOM 0 HA ALA A 315 53.978 42.621 22.494 1.00 0.00 H new ATOM 0 HB1 ALA A 315 53.124 43.551 24.688 1.00 0.00 H new ATOM 0 HB2 ALA A 315 51.800 42.990 23.640 1.00 0.00 H new ATOM 0 HB3 ALA A 315 52.336 41.988 25.010 1.00 0.00 H new ATOM 109 N PHE A 316 55.328 40.430 24.339 1.00 0.00 N ATOM 110 CA PHE A 316 56.616 40.072 24.970 1.00 0.00 C ATOM 111 C PHE A 316 57.056 38.632 24.669 1.00 0.00 C ATOM 112 O PHE A 316 58.212 38.379 24.382 1.00 0.00 O ATOM 113 CB PHE A 316 56.548 40.305 26.489 1.00 0.00 C ATOM 114 CG PHE A 316 57.777 41.006 27.033 1.00 0.00 C ATOM 115 CD1 PHE A 316 59.009 40.333 27.105 1.00 0.00 C ATOM 116 CD2 PHE A 316 57.702 42.358 27.430 1.00 0.00 C ATOM 117 CE1 PHE A 316 60.155 40.992 27.585 1.00 0.00 C ATOM 118 CE2 PHE A 316 58.839 43.017 27.910 1.00 0.00 C ATOM 119 CZ PHE A 316 60.071 42.335 27.992 1.00 0.00 C ATOM 0 H PHE A 316 54.739 39.630 24.109 1.00 0.00 H new ATOM 0 HA PHE A 316 57.371 40.725 24.532 1.00 0.00 H new ATOM 0 HB2 PHE A 316 55.664 40.899 26.721 1.00 0.00 H new ATOM 0 HB3 PHE A 316 56.429 39.346 26.994 1.00 0.00 H new ATOM 0 HD1 PHE A 316 59.076 39.302 26.789 1.00 0.00 H new ATOM 0 HD2 PHE A 316 56.763 42.887 27.363 1.00 0.00 H new ATOM 0 HE1 PHE A 316 61.097 40.468 27.641 1.00 0.00 H new ATOM 0 HE2 PHE A 316 58.773 44.050 28.218 1.00 0.00 H new ATOM 0 HZ PHE A 316 60.947 42.843 28.366 1.00 0.00 H new ATOM 129 N SER A 317 56.119 37.674 24.649 1.00 0.00 N ATOM 130 CA SER A 317 56.399 36.255 24.365 1.00 0.00 C ATOM 131 C SER A 317 56.811 35.922 22.913 1.00 0.00 C ATOM 132 O SER A 317 56.747 34.751 22.518 1.00 0.00 O ATOM 133 CB SER A 317 55.170 35.409 24.716 1.00 0.00 C ATOM 134 OG SER A 317 54.863 35.419 26.102 1.00 0.00 O ATOM 0 H SER A 317 55.133 37.862 24.831 1.00 0.00 H new ATOM 0 HA SER A 317 57.266 36.022 24.984 1.00 0.00 H new ATOM 0 HB2 SER A 317 54.310 35.779 24.157 1.00 0.00 H new ATOM 0 HB3 SER A 317 55.340 34.381 24.395 1.00 0.00 H new ATOM 0 HG SER A 317 54.071 34.865 26.266 1.00 0.00 H new ATOM 140 N ILE A 318 57.159 36.929 22.108 1.00 0.00 N ATOM 141 CA ILE A 318 57.574 36.828 20.700 1.00 0.00 C ATOM 142 C ILE A 318 58.545 37.965 20.363 1.00 0.00 C ATOM 143 O ILE A 318 59.643 37.708 19.888 1.00 0.00 O ATOM 144 CB ILE A 318 56.366 36.744 19.686 1.00 0.00 C ATOM 145 CG1 ILE A 318 56.379 37.793 18.555 1.00 0.00 C ATOM 146 CG2 ILE A 318 54.986 36.728 20.372 1.00 0.00 C ATOM 147 CD1 ILE A 318 55.490 37.512 17.332 1.00 0.00 C ATOM 0 H ILE A 318 57.160 37.894 22.437 1.00 0.00 H new ATOM 0 HA ILE A 318 58.093 35.877 20.581 1.00 0.00 H new ATOM 0 HB ILE A 318 56.530 35.776 19.212 1.00 0.00 H new ATOM 0 HG12 ILE A 318 56.079 38.752 18.979 1.00 0.00 H new ATOM 0 HG13 ILE A 318 57.406 37.905 18.208 1.00 0.00 H new ATOM 0 HG21 ILE A 318 54.204 36.669 19.615 1.00 0.00 H new ATOM 0 HG22 ILE A 318 54.918 35.863 21.032 1.00 0.00 H new ATOM 0 HG23 ILE A 318 54.859 37.640 20.955 1.00 0.00 H new ATOM 0 HD11 ILE A 318 55.592 38.325 16.614 1.00 0.00 H new ATOM 0 HD12 ILE A 318 55.797 36.576 16.866 1.00 0.00 H new ATOM 0 HD13 ILE A 318 54.450 37.436 17.648 1.00 0.00 H new ATOM 159 N ASN A 319 58.144 39.215 20.637 1.00 0.00 N ATOM 160 CA ASN A 319 58.888 40.445 20.358 1.00 0.00 C ATOM 161 C ASN A 319 58.645 41.448 21.493 1.00 0.00 C ATOM 162 O ASN A 319 57.583 41.370 22.135 1.00 0.00 O ATOM 163 CB ASN A 319 58.399 41.060 19.032 1.00 0.00 C ATOM 164 CG ASN A 319 58.999 40.413 17.790 1.00 0.00 C ATOM 165 OD1 ASN A 319 60.195 40.275 17.678 1.00 0.00 O ATOM 166 ND2 ASN A 319 58.201 40.048 16.806 1.00 0.00 N ATOM 0 H ASN A 319 57.245 39.401 21.082 1.00 0.00 H new ATOM 0 HA ASN A 319 59.951 40.215 20.282 1.00 0.00 H new ATOM 0 HB2 ASN A 319 57.313 40.977 18.984 1.00 0.00 H new ATOM 0 HB3 ASN A 319 58.638 42.123 19.027 1.00 0.00 H new ATOM 0 HD21 ASN A 319 58.593 39.650 15.952 1.00 0.00 H new ATOM 0 HD22 ASN A 319 57.192 40.163 16.898 1.00 0.00 H new ATOM 173 N PRO A 320 59.552 42.421 21.724 1.00 0.00 N ATOM 174 CA PRO A 320 59.341 43.509 22.675 1.00 0.00 C ATOM 175 C PRO A 320 58.231 44.450 22.170 1.00 0.00 C ATOM 176 O PRO A 320 58.463 45.254 21.265 1.00 0.00 O ATOM 177 CB PRO A 320 60.711 44.197 22.783 1.00 0.00 C ATOM 178 CG PRO A 320 61.347 43.957 21.418 1.00 0.00 C ATOM 179 CD PRO A 320 60.822 42.577 21.030 1.00 0.00 C ATOM 0 HA PRO A 320 59.001 43.171 23.654 1.00 0.00 H new ATOM 0 HB2 PRO A 320 60.609 45.261 22.995 1.00 0.00 H new ATOM 0 HB3 PRO A 320 61.312 43.768 23.585 1.00 0.00 H new ATOM 0 HG2 PRO A 320 61.052 44.718 20.696 1.00 0.00 H new ATOM 0 HG3 PRO A 320 62.436 43.974 21.472 1.00 0.00 H new ATOM 0 HD2 PRO A 320 60.689 42.499 19.951 1.00 0.00 H new ATOM 0 HD3 PRO A 320 61.524 41.796 21.322 1.00 0.00 H new ATOM 187 N ALA A 321 57.013 44.309 22.701 1.00 0.00 N ATOM 188 CA ALA A 321 55.758 44.984 22.330 1.00 0.00 C ATOM 189 C ALA A 321 55.279 44.854 20.853 1.00 0.00 C ATOM 190 O ALA A 321 54.086 44.991 20.584 1.00 0.00 O ATOM 191 CB ALA A 321 55.799 46.428 22.838 1.00 0.00 C ATOM 0 H ALA A 321 56.863 43.660 23.473 1.00 0.00 H new ATOM 0 HA ALA A 321 54.967 44.429 22.834 1.00 0.00 H new ATOM 0 HB1 ALA A 321 54.873 46.935 22.567 1.00 0.00 H new ATOM 0 HB2 ALA A 321 55.910 46.429 23.922 1.00 0.00 H new ATOM 0 HB3 ALA A 321 56.643 46.949 22.386 1.00 0.00 H new ATOM 197 N MET A 322 56.175 44.544 19.909 1.00 0.00 N ATOM 198 CA MET A 322 56.031 44.835 18.486 1.00 0.00 C ATOM 199 C MET A 322 54.795 44.211 17.819 1.00 0.00 C ATOM 200 O MET A 322 54.038 44.926 17.173 1.00 0.00 O ATOM 201 CB MET A 322 57.338 44.410 17.786 1.00 0.00 C ATOM 202 CG MET A 322 57.600 45.122 16.452 1.00 0.00 C ATOM 203 SD MET A 322 56.690 44.466 15.030 1.00 0.00 S ATOM 204 CE MET A 322 57.249 45.659 13.779 1.00 0.00 C ATOM 0 H MET A 322 57.050 44.067 20.127 1.00 0.00 H new ATOM 0 HA MET A 322 55.859 45.906 18.380 1.00 0.00 H new ATOM 0 HB2 MET A 322 58.175 44.602 18.457 1.00 0.00 H new ATOM 0 HB3 MET A 322 57.310 43.335 17.611 1.00 0.00 H new ATOM 0 HG2 MET A 322 57.350 46.177 16.567 1.00 0.00 H new ATOM 0 HG3 MET A 322 58.667 45.070 16.235 1.00 0.00 H new ATOM 0 HE1 MET A 322 56.792 45.421 12.819 1.00 0.00 H new ATOM 0 HE2 MET A 322 56.957 46.665 14.080 1.00 0.00 H new ATOM 0 HE3 MET A 322 58.334 45.608 13.687 1.00 0.00 H new ATOM 214 N MET A 323 54.548 42.907 18.017 1.00 0.00 N ATOM 215 CA MET A 323 53.470 42.220 17.295 1.00 0.00 C ATOM 216 C MET A 323 52.085 42.581 17.830 1.00 0.00 C ATOM 217 O MET A 323 51.159 42.812 17.055 1.00 0.00 O ATOM 218 CB MET A 323 53.714 40.700 17.326 1.00 0.00 C ATOM 219 CG MET A 323 52.795 39.926 16.368 1.00 0.00 C ATOM 220 SD MET A 323 51.805 38.642 17.191 1.00 0.00 S ATOM 221 CE MET A 323 50.163 39.406 17.106 1.00 0.00 C ATOM 0 H MET A 323 55.072 42.316 18.662 1.00 0.00 H new ATOM 0 HA MET A 323 53.486 42.560 16.259 1.00 0.00 H new ATOM 0 HB2 MET A 323 54.753 40.499 17.066 1.00 0.00 H new ATOM 0 HB3 MET A 323 53.563 40.334 18.341 1.00 0.00 H new ATOM 0 HG2 MET A 323 52.125 40.629 15.873 1.00 0.00 H new ATOM 0 HG3 MET A 323 53.402 39.463 15.590 1.00 0.00 H new ATOM 0 HE1 MET A 323 49.430 38.746 17.570 1.00 0.00 H new ATOM 0 HE2 MET A 323 50.178 40.360 17.634 1.00 0.00 H new ATOM 0 HE3 MET A 323 49.893 39.573 16.063 1.00 0.00 H new ATOM 231 N ALA A 324 51.936 42.678 19.156 1.00 0.00 N ATOM 232 CA ALA A 324 50.685 43.130 19.762 1.00 0.00 C ATOM 233 C ALA A 324 50.397 44.603 19.444 1.00 0.00 C ATOM 234 O ALA A 324 49.255 44.939 19.167 1.00 0.00 O ATOM 235 CB ALA A 324 50.733 42.902 21.268 1.00 0.00 C ATOM 0 H ALA A 324 52.669 42.449 19.828 1.00 0.00 H new ATOM 0 HA ALA A 324 49.870 42.546 19.335 1.00 0.00 H new ATOM 0 HB1 ALA A 324 49.799 43.240 21.717 1.00 0.00 H new ATOM 0 HB2 ALA A 324 50.870 41.840 21.471 1.00 0.00 H new ATOM 0 HB3 ALA A 324 51.565 43.463 21.695 1.00 0.00 H new ATOM 241 N ALA A 325 51.422 45.469 19.422 1.00 0.00 N ATOM 242 CA ALA A 325 51.259 46.858 19.001 1.00 0.00 C ATOM 243 C ALA A 325 50.861 46.948 17.515 1.00 0.00 C ATOM 244 O ALA A 325 49.889 47.623 17.200 1.00 0.00 O ATOM 245 CB ALA A 325 52.529 47.652 19.310 1.00 0.00 C ATOM 0 H ALA A 325 52.374 45.224 19.693 1.00 0.00 H new ATOM 0 HA ALA A 325 50.442 47.304 19.568 1.00 0.00 H new ATOM 0 HB1 ALA A 325 52.398 48.686 18.992 1.00 0.00 H new ATOM 0 HB2 ALA A 325 52.724 47.623 20.382 1.00 0.00 H new ATOM 0 HB3 ALA A 325 53.372 47.213 18.776 1.00 0.00 H new ATOM 251 N ALA A 326 51.527 46.210 16.623 1.00 0.00 N ATOM 252 CA ALA A 326 51.190 46.201 15.187 1.00 0.00 C ATOM 253 C ALA A 326 49.753 45.709 14.916 1.00 0.00 C ATOM 254 O ALA A 326 49.067 46.278 14.081 1.00 0.00 O ATOM 255 CB ALA A 326 52.233 45.347 14.461 1.00 0.00 C ATOM 0 H ALA A 326 52.310 45.604 16.868 1.00 0.00 H new ATOM 0 HA ALA A 326 51.215 47.222 14.807 1.00 0.00 H new ATOM 0 HB1 ALA A 326 52.006 45.324 13.395 1.00 0.00 H new ATOM 0 HB2 ALA A 326 53.224 45.776 14.612 1.00 0.00 H new ATOM 0 HB3 ALA A 326 52.213 44.332 14.858 1.00 0.00 H new ATOM 261 N GLN A 327 49.292 44.691 15.657 1.00 0.00 N ATOM 262 CA GLN A 327 47.905 44.214 15.584 1.00 0.00 C ATOM 263 C GLN A 327 46.926 45.244 16.172 1.00 0.00 C ATOM 264 O GLN A 327 45.977 45.680 15.513 1.00 0.00 O ATOM 265 CB GLN A 327 47.832 42.864 16.316 1.00 0.00 C ATOM 266 CG GLN A 327 46.479 42.154 16.138 1.00 0.00 C ATOM 267 CD GLN A 327 46.280 41.043 17.170 1.00 0.00 C ATOM 268 OE1 GLN A 327 47.185 40.320 17.539 1.00 0.00 O ATOM 269 NE2 GLN A 327 45.083 40.892 17.700 1.00 0.00 N ATOM 0 H GLN A 327 49.869 44.177 16.322 1.00 0.00 H new ATOM 0 HA GLN A 327 47.607 44.081 14.544 1.00 0.00 H new ATOM 0 HB2 GLN A 327 48.627 42.215 15.949 1.00 0.00 H new ATOM 0 HB3 GLN A 327 48.015 43.023 17.379 1.00 0.00 H new ATOM 0 HG2 GLN A 327 45.672 42.882 16.227 1.00 0.00 H new ATOM 0 HG3 GLN A 327 46.419 41.733 15.134 1.00 0.00 H new ATOM 0 HE21 GLN A 327 44.314 41.491 17.401 1.00 0.00 H new ATOM 0 HE22 GLN A 327 44.926 40.176 18.409 1.00 0.00 H new ATOM 278 N ALA A 328 47.136 45.669 17.422 1.00 0.00 N ATOM 279 CA ALA A 328 46.193 46.503 18.164 1.00 0.00 C ATOM 280 C ALA A 328 46.181 47.972 17.733 1.00 0.00 C ATOM 281 O ALA A 328 45.196 48.663 18.000 1.00 0.00 O ATOM 282 CB ALA A 328 46.442 46.334 19.669 1.00 0.00 C ATOM 0 H ALA A 328 47.977 45.439 17.951 1.00 0.00 H new ATOM 0 HA ALA A 328 45.189 46.153 17.924 1.00 0.00 H new ATOM 0 HB1 ALA A 328 45.740 46.955 20.226 1.00 0.00 H new ATOM 0 HB2 ALA A 328 46.301 45.289 19.946 1.00 0.00 H new ATOM 0 HB3 ALA A 328 47.462 46.638 19.905 1.00 0.00 H new ATOM 288 N ALA A 329 47.202 48.458 17.021 1.00 0.00 N ATOM 289 CA ALA A 329 47.304 49.824 16.498 1.00 0.00 C ATOM 290 C ALA A 329 46.049 50.237 15.713 1.00 0.00 C ATOM 291 O ALA A 329 45.476 51.287 15.981 1.00 0.00 O ATOM 292 CB ALA A 329 48.534 49.924 15.587 1.00 0.00 C ATOM 0 H ALA A 329 48.013 47.887 16.783 1.00 0.00 H new ATOM 0 HA ALA A 329 47.400 50.502 17.346 1.00 0.00 H new ATOM 0 HB1 ALA A 329 48.615 50.938 15.195 1.00 0.00 H new ATOM 0 HB2 ALA A 329 49.430 49.683 16.158 1.00 0.00 H new ATOM 0 HB3 ALA A 329 48.432 49.222 14.759 1.00 0.00 H new ATOM 298 N LEU A 330 45.592 49.373 14.797 1.00 0.00 N ATOM 299 CA LEU A 330 44.385 49.625 14.005 1.00 0.00 C ATOM 300 C LEU A 330 43.151 48.998 14.660 1.00 0.00 C ATOM 301 O LEU A 330 42.058 49.559 14.565 1.00 0.00 O ATOM 302 CB LEU A 330 44.566 49.173 12.547 1.00 0.00 C ATOM 303 CG LEU A 330 45.910 49.611 11.901 1.00 0.00 C ATOM 304 CD1 LEU A 330 46.915 48.447 11.907 1.00 0.00 C ATOM 305 CD2 LEU A 330 45.715 50.051 10.456 1.00 0.00 C ATOM 0 H LEU A 330 46.047 48.485 14.586 1.00 0.00 H new ATOM 0 HA LEU A 330 44.218 50.702 13.981 1.00 0.00 H new ATOM 0 HB2 LEU A 330 44.494 48.086 12.505 1.00 0.00 H new ATOM 0 HB3 LEU A 330 43.744 49.570 11.951 1.00 0.00 H new ATOM 0 HG LEU A 330 46.288 50.446 12.491 1.00 0.00 H new ATOM 0 HD11 LEU A 330 47.850 48.772 11.451 1.00 0.00 H new ATOM 0 HD12 LEU A 330 47.102 48.133 12.934 1.00 0.00 H new ATOM 0 HD13 LEU A 330 46.506 47.610 11.340 1.00 0.00 H new ATOM 0 HD21 LEU A 330 46.674 50.351 10.034 1.00 0.00 H new ATOM 0 HD22 LEU A 330 45.306 49.224 9.876 1.00 0.00 H new ATOM 0 HD23 LEU A 330 45.025 50.894 10.422 1.00 0.00 H new ATOM 317 N GLN A 331 43.308 47.866 15.365 1.00 0.00 N ATOM 318 CA GLN A 331 42.197 47.220 16.086 1.00 0.00 C ATOM 319 C GLN A 331 41.580 48.143 17.150 1.00 0.00 C ATOM 320 O GLN A 331 40.380 48.044 17.399 1.00 0.00 O ATOM 321 CB GLN A 331 42.671 45.906 16.731 1.00 0.00 C ATOM 322 CG GLN A 331 41.548 44.863 16.822 1.00 0.00 C ATOM 323 CD GLN A 331 41.273 44.196 15.481 1.00 0.00 C ATOM 324 OE1 GLN A 331 42.169 43.762 14.771 1.00 0.00 O ATOM 325 NE2 GLN A 331 40.032 44.059 15.072 1.00 0.00 N ATOM 0 H GLN A 331 44.199 47.376 15.452 1.00 0.00 H new ATOM 0 HA GLN A 331 41.419 47.003 15.354 1.00 0.00 H new ATOM 0 HB2 GLN A 331 43.498 45.497 16.151 1.00 0.00 H new ATOM 0 HB3 GLN A 331 43.054 46.112 17.730 1.00 0.00 H new ATOM 0 HG2 GLN A 331 41.819 44.103 17.555 1.00 0.00 H new ATOM 0 HG3 GLN A 331 40.637 45.342 17.181 1.00 0.00 H new ATOM 0 HE21 GLN A 331 39.265 44.412 15.644 1.00 0.00 H new ATOM 0 HE22 GLN A 331 39.836 43.600 14.182 1.00 0.00 H new ATOM 334 N SER A 332 42.353 49.057 17.740 1.00 0.00 N ATOM 335 CA SER A 332 41.862 50.036 18.717 1.00 0.00 C ATOM 336 C SER A 332 40.749 50.925 18.153 1.00 0.00 C ATOM 337 O SER A 332 39.741 51.148 18.834 1.00 0.00 O ATOM 338 CB SER A 332 43.011 50.926 19.220 1.00 0.00 C ATOM 339 OG SER A 332 43.969 50.132 19.898 1.00 0.00 O ATOM 0 H SER A 332 43.352 49.141 17.551 1.00 0.00 H new ATOM 0 HA SER A 332 41.446 49.460 19.544 1.00 0.00 H new ATOM 0 HB2 SER A 332 43.479 51.441 18.381 1.00 0.00 H new ATOM 0 HB3 SER A 332 42.623 51.694 19.889 1.00 0.00 H new ATOM 0 HG SER A 332 44.572 49.719 19.245 1.00 0.00 H new ATOM 345 N SER A 333 40.843 51.360 16.895 1.00 0.00 N ATOM 346 CA SER A 333 39.796 52.155 16.230 1.00 0.00 C ATOM 347 C SER A 333 38.509 51.373 15.991 1.00 0.00 C ATOM 348 O SER A 333 37.439 51.966 15.934 1.00 0.00 O ATOM 349 CB SER A 333 40.308 52.706 14.899 1.00 0.00 C ATOM 350 OG SER A 333 41.334 53.640 15.136 1.00 0.00 O ATOM 0 H SER A 333 41.651 51.172 16.301 1.00 0.00 H new ATOM 0 HA SER A 333 39.558 52.973 16.910 1.00 0.00 H new ATOM 0 HB2 SER A 333 40.680 51.892 14.277 1.00 0.00 H new ATOM 0 HB3 SER A 333 39.492 53.178 14.352 1.00 0.00 H new ATOM 0 HG SER A 333 41.661 53.990 14.281 1.00 0.00 H new ATOM 356 N TRP A 334 38.578 50.040 15.894 1.00 0.00 N ATOM 357 CA TRP A 334 37.400 49.172 15.843 1.00 0.00 C ATOM 358 C TRP A 334 36.843 48.894 17.248 1.00 0.00 C ATOM 359 O TRP A 334 35.644 49.025 17.491 1.00 0.00 O ATOM 360 CB TRP A 334 37.750 47.880 15.092 1.00 0.00 C ATOM 361 CG TRP A 334 38.074 48.078 13.639 1.00 0.00 C ATOM 362 CD1 TRP A 334 39.312 48.209 13.117 1.00 0.00 C ATOM 363 CD2 TRP A 334 37.152 48.210 12.516 1.00 0.00 C ATOM 364 NE1 TRP A 334 39.220 48.421 11.754 1.00 0.00 N ATOM 365 CE2 TRP A 334 37.909 48.434 11.333 1.00 0.00 C ATOM 366 CE3 TRP A 334 35.744 48.171 12.382 1.00 0.00 C ATOM 367 CZ2 TRP A 334 37.311 48.611 10.074 1.00 0.00 C ATOM 368 CZ3 TRP A 334 35.136 48.349 11.124 1.00 0.00 C ATOM 369 CH2 TRP A 334 35.915 48.573 9.970 1.00 0.00 C ATOM 0 H TRP A 334 39.461 49.531 15.848 1.00 0.00 H new ATOM 0 HA TRP A 334 36.605 49.682 15.298 1.00 0.00 H new ATOM 0 HB2 TRP A 334 38.602 47.409 15.581 1.00 0.00 H new ATOM 0 HB3 TRP A 334 36.912 47.187 15.174 1.00 0.00 H new ATOM 0 HD1 TRP A 334 40.233 48.156 13.678 1.00 0.00 H new ATOM 0 HE1 TRP A 334 40.022 48.551 11.138 1.00 0.00 H new ATOM 0 HE3 TRP A 334 35.129 48.003 13.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 334 37.920 48.774 9.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 334 34.060 48.313 11.042 1.00 0.00 H new ATOM 0 HH2 TRP A 334 35.438 48.714 9.012 1.00 0.00 H new ATOM 380 N GLY A 335 37.727 48.607 18.207 1.00 0.00 N ATOM 381 CA GLY A 335 37.390 48.387 19.611 1.00 0.00 C ATOM 382 C GLY A 335 36.737 49.589 20.289 1.00 0.00 C ATOM 383 O GLY A 335 35.916 49.397 21.183 1.00 0.00 O ATOM 0 H GLY A 335 38.726 48.519 18.020 1.00 0.00 H new ATOM 0 HA2 GLY A 335 36.717 47.533 19.683 1.00 0.00 H new ATOM 0 HA3 GLY A 335 38.297 48.125 20.155 1.00 0.00 H new ATOM 387 N MET A 336 36.992 50.816 19.822 1.00 0.00 N ATOM 388 CA MET A 336 36.276 52.031 20.242 1.00 0.00 C ATOM 389 C MET A 336 34.747 51.932 20.085 1.00 0.00 C ATOM 390 O MET A 336 34.025 52.547 20.863 1.00 0.00 O ATOM 391 CB MET A 336 36.796 53.227 19.434 1.00 0.00 C ATOM 392 CG MET A 336 38.106 53.758 20.009 1.00 0.00 C ATOM 393 SD MET A 336 37.880 54.791 21.493 1.00 0.00 S ATOM 394 CE MET A 336 39.543 54.704 22.180 1.00 0.00 C ATOM 0 H MET A 336 37.716 50.999 19.127 1.00 0.00 H new ATOM 0 HA MET A 336 36.471 52.160 21.307 1.00 0.00 H new ATOM 0 HB2 MET A 336 36.946 52.930 18.396 1.00 0.00 H new ATOM 0 HB3 MET A 336 36.049 54.021 19.433 1.00 0.00 H new ATOM 0 HG2 MET A 336 38.753 52.916 20.256 1.00 0.00 H new ATOM 0 HG3 MET A 336 38.620 54.341 19.245 1.00 0.00 H new ATOM 0 HE1 MET A 336 39.587 55.286 23.101 1.00 0.00 H new ATOM 0 HE2 MET A 336 39.794 53.665 22.395 1.00 0.00 H new ATOM 0 HE3 MET A 336 40.255 55.108 21.461 1.00 0.00 H new ATOM 404 N MET A 337 34.248 51.166 19.118 1.00 0.00 N ATOM 405 CA MET A 337 32.808 50.888 18.972 1.00 0.00 C ATOM 406 C MET A 337 32.382 49.693 19.836 1.00 0.00 C ATOM 407 O MET A 337 31.384 49.797 20.551 1.00 0.00 O ATOM 408 CB MET A 337 32.459 50.697 17.492 1.00 0.00 C ATOM 409 CG MET A 337 32.610 52.016 16.717 1.00 0.00 C ATOM 410 SD MET A 337 32.605 51.845 14.909 1.00 0.00 S ATOM 411 CE MET A 337 34.283 51.182 14.680 1.00 0.00 C ATOM 0 H MET A 337 34.826 50.716 18.408 1.00 0.00 H new ATOM 0 HA MET A 337 32.242 51.745 19.336 1.00 0.00 H new ATOM 0 HB2 MET A 337 33.109 49.938 17.056 1.00 0.00 H new ATOM 0 HB3 MET A 337 31.436 50.332 17.400 1.00 0.00 H new ATOM 0 HG2 MET A 337 31.800 52.685 17.006 1.00 0.00 H new ATOM 0 HG3 MET A 337 33.542 52.494 17.020 1.00 0.00 H new ATOM 0 HE1 MET A 337 34.781 51.722 13.875 1.00 0.00 H new ATOM 0 HE2 MET A 337 34.851 51.302 15.603 1.00 0.00 H new ATOM 0 HE3 MET A 337 34.224 50.124 14.425 1.00 0.00 H new ATOM 421 N GLY A 338 33.157 48.599 19.831 1.00 0.00 N ATOM 422 CA GLY A 338 32.888 47.402 20.638 1.00 0.00 C ATOM 423 C GLY A 338 32.788 47.695 22.136 1.00 0.00 C ATOM 424 O GLY A 338 31.765 47.396 22.763 1.00 0.00 O ATOM 0 H GLY A 338 33.998 48.520 19.259 1.00 0.00 H new ATOM 0 HA2 GLY A 338 31.957 46.946 20.301 1.00 0.00 H new ATOM 0 HA3 GLY A 338 33.680 46.672 20.469 1.00 0.00 H new ATOM 428 N MET A 339 33.740 48.428 22.723 1.00 0.00 N ATOM 429 CA MET A 339 33.708 48.778 24.157 1.00 0.00 C ATOM 430 C MET A 339 32.469 49.585 24.562 1.00 0.00 C ATOM 431 O MET A 339 32.072 49.539 25.724 1.00 0.00 O ATOM 432 CB MET A 339 34.962 49.575 24.557 1.00 0.00 C ATOM 433 CG MET A 339 36.274 48.787 24.448 1.00 0.00 C ATOM 434 SD MET A 339 37.685 49.643 25.200 1.00 0.00 S ATOM 435 CE MET A 339 39.054 48.795 24.379 1.00 0.00 C ATOM 0 H MET A 339 34.551 48.796 22.226 1.00 0.00 H new ATOM 0 HA MET A 339 33.674 47.825 24.685 1.00 0.00 H new ATOM 0 HB2 MET A 339 35.031 50.461 23.926 1.00 0.00 H new ATOM 0 HB3 MET A 339 34.845 49.922 25.583 1.00 0.00 H new ATOM 0 HG2 MET A 339 36.148 47.816 24.928 1.00 0.00 H new ATOM 0 HG3 MET A 339 36.490 48.597 23.397 1.00 0.00 H new ATOM 0 HE1 MET A 339 40.000 49.205 24.732 1.00 0.00 H new ATOM 0 HE2 MET A 339 39.012 47.730 24.608 1.00 0.00 H new ATOM 0 HE3 MET A 339 38.976 48.938 23.301 1.00 0.00 H new ATOM 445 N LEU A 340 31.830 50.312 23.640 1.00 0.00 N ATOM 446 CA LEU A 340 30.594 51.064 23.907 1.00 0.00 C ATOM 447 C LEU A 340 29.347 50.211 23.648 1.00 0.00 C ATOM 448 O LEU A 340 28.424 50.197 24.472 1.00 0.00 O ATOM 449 CB LEU A 340 30.602 52.361 23.069 1.00 0.00 C ATOM 450 CG LEU A 340 31.801 53.294 23.338 1.00 0.00 C ATOM 451 CD1 LEU A 340 31.742 54.478 22.367 1.00 0.00 C ATOM 452 CD2 LEU A 340 31.799 53.854 24.765 1.00 0.00 C ATOM 0 H LEU A 340 32.157 50.398 22.678 1.00 0.00 H new ATOM 0 HA LEU A 340 30.556 51.333 24.963 1.00 0.00 H new ATOM 0 HB2 LEU A 340 30.596 52.095 22.012 1.00 0.00 H new ATOM 0 HB3 LEU A 340 29.681 52.910 23.265 1.00 0.00 H new ATOM 0 HG LEU A 340 32.707 52.703 23.202 1.00 0.00 H new ATOM 0 HD11 LEU A 340 32.587 55.142 22.551 1.00 0.00 H new ATOM 0 HD12 LEU A 340 31.786 54.110 21.342 1.00 0.00 H new ATOM 0 HD13 LEU A 340 30.811 55.025 22.516 1.00 0.00 H new ATOM 0 HD21 LEU A 340 32.663 54.504 24.902 1.00 0.00 H new ATOM 0 HD22 LEU A 340 30.885 54.425 24.930 1.00 0.00 H new ATOM 0 HD23 LEU A 340 31.847 53.032 25.479 1.00 0.00 H new ATOM 464 N ALA A 341 29.332 49.460 22.548 1.00 0.00 N ATOM 465 CA ALA A 341 28.250 48.543 22.183 1.00 0.00 C ATOM 466 C ALA A 341 28.117 47.350 23.133 1.00 0.00 C ATOM 467 O ALA A 341 27.023 46.829 23.329 1.00 0.00 O ATOM 468 CB ALA A 341 28.481 48.092 20.733 1.00 0.00 C ATOM 0 H ALA A 341 30.091 49.472 21.867 1.00 0.00 H new ATOM 0 HA ALA A 341 27.301 49.072 22.271 1.00 0.00 H new ATOM 0 HB1 ALA A 341 27.688 47.407 20.434 1.00 0.00 H new ATOM 0 HB2 ALA A 341 28.475 48.962 20.076 1.00 0.00 H new ATOM 0 HB3 ALA A 341 29.444 47.587 20.658 1.00 0.00 H new ATOM 474 N SER A 342 29.206 46.934 23.776 1.00 0.00 N ATOM 475 CA SER A 342 29.250 45.747 24.648 1.00 0.00 C ATOM 476 C SER A 342 29.131 46.100 26.136 1.00 0.00 C ATOM 477 O SER A 342 28.611 45.282 26.893 1.00 0.00 O ATOM 478 CB SER A 342 30.482 44.913 24.303 1.00 0.00 C ATOM 479 OG SER A 342 30.377 44.585 22.935 1.00 0.00 O ATOM 0 H SER A 342 30.102 47.416 23.709 1.00 0.00 H new ATOM 0 HA SER A 342 28.371 45.132 24.456 1.00 0.00 H new ATOM 0 HB2 SER A 342 31.396 45.474 24.498 1.00 0.00 H new ATOM 0 HB3 SER A 342 30.524 44.012 24.915 1.00 0.00 H new ATOM 0 HG SER A 342 30.768 45.303 22.395 1.00 0.00 H new ATOM 485 N GLN A 343 29.457 47.331 26.557 1.00 0.00 N ATOM 486 CA GLN A 343 29.263 47.820 27.934 1.00 0.00 C ATOM 487 C GLN A 343 27.780 47.857 28.353 1.00 0.00 C ATOM 488 O GLN A 343 27.438 47.419 29.442 1.00 0.00 O ATOM 489 CB GLN A 343 29.857 49.232 28.078 1.00 0.00 C ATOM 490 CG GLN A 343 31.293 49.242 28.612 1.00 0.00 C ATOM 491 CD GLN A 343 31.352 49.094 30.126 1.00 0.00 C ATOM 492 OE1 GLN A 343 31.692 48.058 30.669 1.00 0.00 O ATOM 493 NE2 GLN A 343 31.032 50.127 30.883 1.00 0.00 N ATOM 0 H GLN A 343 29.871 48.029 25.940 1.00 0.00 H new ATOM 0 HA GLN A 343 29.776 47.116 28.590 1.00 0.00 H new ATOM 0 HB2 GLN A 343 29.836 49.727 27.107 1.00 0.00 H new ATOM 0 HB3 GLN A 343 29.225 49.816 28.747 1.00 0.00 H new ATOM 0 HG2 GLN A 343 31.855 48.431 28.149 1.00 0.00 H new ATOM 0 HG3 GLN A 343 31.779 50.174 28.322 1.00 0.00 H new ATOM 0 HE21 GLN A 343 30.744 51.005 30.452 1.00 0.00 H new ATOM 0 HE22 GLN A 343 31.073 50.047 31.899 1.00 0.00 H new ATOM 502 N GLN A 344 26.904 48.427 27.516 1.00 0.00 N ATOM 503 CA GLN A 344 25.489 48.663 27.865 1.00 0.00 C ATOM 504 C GLN A 344 24.476 48.266 26.772 1.00 0.00 C ATOM 505 O GLN A 344 23.284 48.475 26.961 1.00 0.00 O ATOM 506 CB GLN A 344 25.306 50.146 28.283 1.00 0.00 C ATOM 507 CG GLN A 344 25.784 50.474 29.704 1.00 0.00 C ATOM 508 CD GLN A 344 24.981 49.798 30.822 1.00 0.00 C ATOM 509 OE1 GLN A 344 25.515 49.353 31.821 1.00 0.00 O ATOM 510 NE2 GLN A 344 23.666 49.751 30.754 1.00 0.00 N ATOM 0 H GLN A 344 27.152 48.739 26.577 1.00 0.00 H new ATOM 0 HA GLN A 344 25.262 47.999 28.699 1.00 0.00 H new ATOM 0 HB2 GLN A 344 25.846 50.778 27.578 1.00 0.00 H new ATOM 0 HB3 GLN A 344 24.251 50.405 28.200 1.00 0.00 H new ATOM 0 HG2 GLN A 344 26.830 50.181 29.798 1.00 0.00 H new ATOM 0 HG3 GLN A 344 25.742 51.554 29.847 1.00 0.00 H new ATOM 0 HE21 GLN A 344 23.185 50.115 29.932 1.00 0.00 H new ATOM 0 HE22 GLN A 344 23.130 49.351 31.524 1.00 0.00 H new ATOM 519 N ASN A 345 24.932 47.702 25.655 1.00 0.00 N ATOM 520 CA ASN A 345 24.079 47.146 24.588 1.00 0.00 C ATOM 521 C ASN A 345 24.339 45.646 24.317 1.00 0.00 C ATOM 522 O ASN A 345 23.601 45.028 23.557 1.00 0.00 O ATOM 523 CB ASN A 345 24.255 48.000 23.314 1.00 0.00 C ATOM 524 CG ASN A 345 23.117 48.967 23.060 1.00 0.00 C ATOM 525 OD1 ASN A 345 22.143 48.672 22.392 1.00 0.00 O ATOM 526 ND2 ASN A 345 23.215 50.181 23.532 1.00 0.00 N ATOM 0 H ASN A 345 25.928 47.613 25.455 1.00 0.00 H new ATOM 0 HA ASN A 345 23.042 47.194 24.922 1.00 0.00 H new ATOM 0 HB2 ASN A 345 25.186 48.562 23.391 1.00 0.00 H new ATOM 0 HB3 ASN A 345 24.353 47.337 22.455 1.00 0.00 H new ATOM 0 HD21 ASN A 345 22.482 50.864 23.339 1.00 0.00 H new ATOM 0 HD22 ASN A 345 24.024 50.446 24.094 1.00 0.00 H new