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 323 MET CE :methyl 177:sc= -0.396 (180deg=-0.44) USER MOD Set 1.2: A 327 GLN : amide:sc=-0.00117 K(o=-0.4,f=-1.6) USER MOD Single : A 317 SER OG : rot -51:sc= 0.0472 USER MOD Single : A 319 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 322 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 331 GLN : amide:sc= -0.281 X(o=-0.28,f=-0.28) USER MOD Single : A 332 SER OG : rot 62:sc= 1.29 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl -173:sc= 0 (180deg=-0.0217) USER MOD Single : A 337 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 339 MET CE :methyl 176:sc= 0 (180deg=-0.0254) USER MOD Single : A 342 SER OG : rot 180:sc= 0 USER MOD Single : A 343 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 344 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 345 ASN : amide:sc= 0.62 K(o=0.62,f=0) USER MOD ----------------------------------------------------------------- ATOM 72 N PHE A 313 51.226 36.282 24.750 1.00 0.00 N ATOM 73 CA PHE A 313 50.779 37.627 25.113 1.00 0.00 C ATOM 74 C PHE A 313 51.186 38.728 24.126 1.00 0.00 C ATOM 75 O PHE A 313 50.648 39.825 24.175 1.00 0.00 O ATOM 76 CB PHE A 313 51.284 37.968 26.527 1.00 0.00 C ATOM 77 CG PHE A 313 50.179 38.007 27.561 1.00 0.00 C ATOM 78 CD1 PHE A 313 49.371 39.149 27.667 1.00 0.00 C ATOM 79 CD2 PHE A 313 49.942 36.891 28.389 1.00 0.00 C ATOM 80 CE1 PHE A 313 48.335 39.196 28.620 1.00 0.00 C ATOM 81 CE2 PHE A 313 48.897 36.937 29.342 1.00 0.00 C ATOM 82 CZ PHE A 313 48.099 38.089 29.448 1.00 0.00 C ATOM 0 HA PHE A 313 49.690 37.603 25.081 1.00 0.00 H new ATOM 0 HB2 PHE A 313 52.028 37.231 26.828 1.00 0.00 H new ATOM 0 HB3 PHE A 313 51.785 38.936 26.503 1.00 0.00 H new ATOM 0 HD1 PHE A 313 49.544 39.994 27.017 1.00 0.00 H new ATOM 0 HD2 PHE A 313 50.554 36.006 28.297 1.00 0.00 H new ATOM 0 HE1 PHE A 313 47.724 40.082 28.713 1.00 0.00 H new ATOM 0 HE2 PHE A 313 48.713 36.090 29.986 1.00 0.00 H new ATOM 0 HZ PHE A 313 47.298 38.122 30.172 1.00 0.00 H new ATOM 92 N GLY A 314 52.209 38.495 23.308 1.00 0.00 N ATOM 93 CA GLY A 314 52.805 39.485 22.405 1.00 0.00 C ATOM 94 C GLY A 314 53.534 40.665 23.058 1.00 0.00 C ATOM 95 O GLY A 314 54.483 41.179 22.460 1.00 0.00 O ATOM 0 H GLY A 314 52.663 37.583 23.251 1.00 0.00 H new ATOM 0 HA2 GLY A 314 53.510 38.969 21.753 1.00 0.00 H new ATOM 0 HA3 GLY A 314 52.015 39.884 21.769 1.00 0.00 H new ATOM 99 N ALA A 315 53.131 41.081 24.266 1.00 0.00 N ATOM 100 CA ALA A 315 53.680 42.214 25.010 1.00 0.00 C ATOM 101 C ALA A 315 54.951 41.871 25.816 1.00 0.00 C ATOM 102 O ALA A 315 55.699 42.762 26.187 1.00 0.00 O ATOM 103 CB ALA A 315 52.580 42.731 25.941 1.00 0.00 C ATOM 0 H ALA A 315 52.379 40.613 24.771 1.00 0.00 H new ATOM 0 HA ALA A 315 53.992 42.974 24.294 1.00 0.00 H new ATOM 0 HB1 ALA A 315 52.956 43.579 26.513 1.00 0.00 H new ATOM 0 HB2 ALA A 315 51.720 43.045 25.349 1.00 0.00 H new ATOM 0 HB3 ALA A 315 52.279 41.937 26.625 1.00 0.00 H new ATOM 109 N PHE A 316 55.166 40.585 26.091 1.00 0.00 N ATOM 110 CA PHE A 316 56.366 40.089 26.770 1.00 0.00 C ATOM 111 C PHE A 316 56.703 38.653 26.329 1.00 0.00 C ATOM 112 O PHE A 316 57.783 38.388 25.832 1.00 0.00 O ATOM 113 CB PHE A 316 56.159 40.181 28.297 1.00 0.00 C ATOM 114 CG PHE A 316 57.457 40.386 29.059 1.00 0.00 C ATOM 115 CD1 PHE A 316 57.940 41.697 29.258 1.00 0.00 C ATOM 116 CD2 PHE A 316 58.172 39.291 29.562 1.00 0.00 C ATOM 117 CE1 PHE A 316 59.128 41.902 29.969 1.00 0.00 C ATOM 118 CE2 PHE A 316 59.370 39.496 30.273 1.00 0.00 C ATOM 119 CZ PHE A 316 59.843 40.807 30.482 1.00 0.00 C ATOM 0 H PHE A 316 54.505 39.848 25.846 1.00 0.00 H new ATOM 0 HA PHE A 316 57.218 40.709 26.492 1.00 0.00 H new ATOM 0 HB2 PHE A 316 55.480 41.005 28.517 1.00 0.00 H new ATOM 0 HB3 PHE A 316 55.677 39.269 28.649 1.00 0.00 H new ATOM 0 HD1 PHE A 316 57.394 42.541 28.862 1.00 0.00 H new ATOM 0 HD2 PHE A 316 57.804 38.288 29.404 1.00 0.00 H new ATOM 0 HE1 PHE A 316 59.496 42.905 30.124 1.00 0.00 H new ATOM 0 HE2 PHE A 316 59.924 38.652 30.657 1.00 0.00 H new ATOM 0 HZ PHE A 316 60.755 40.970 31.037 1.00 0.00 H new ATOM 129 N SER A 317 55.713 37.755 26.377 1.00 0.00 N ATOM 130 CA SER A 317 55.830 36.324 26.015 1.00 0.00 C ATOM 131 C SER A 317 55.915 36.054 24.492 1.00 0.00 C ATOM 132 O SER A 317 55.407 35.056 23.985 1.00 0.00 O ATOM 133 CB SER A 317 54.717 35.524 26.710 1.00 0.00 C ATOM 134 OG SER A 317 55.061 34.162 26.797 1.00 0.00 O ATOM 0 H SER A 317 54.772 38.006 26.679 1.00 0.00 H new ATOM 0 HA SER A 317 56.794 35.974 26.384 1.00 0.00 H new ATOM 0 HB2 SER A 317 54.544 35.925 27.709 1.00 0.00 H new ATOM 0 HB3 SER A 317 53.784 35.634 26.157 1.00 0.00 H new ATOM 0 HG SER A 317 55.330 33.835 25.913 1.00 0.00 H new ATOM 140 N ILE A 318 56.510 36.998 23.730 1.00 0.00 N ATOM 141 CA ILE A 318 57.016 36.826 22.347 1.00 0.00 C ATOM 142 C ILE A 318 58.179 37.807 22.098 1.00 0.00 C ATOM 143 O ILE A 318 59.178 37.440 21.492 1.00 0.00 O ATOM 144 CB ILE A 318 55.945 37.050 21.245 1.00 0.00 C ATOM 145 CG1 ILE A 318 54.635 36.259 21.448 1.00 0.00 C ATOM 146 CG2 ILE A 318 56.589 36.687 19.887 1.00 0.00 C ATOM 147 CD1 ILE A 318 53.564 36.473 20.376 1.00 0.00 C ATOM 0 H ILE A 318 56.658 37.946 24.077 1.00 0.00 H new ATOM 0 HA ILE A 318 57.337 35.787 22.276 1.00 0.00 H new ATOM 0 HB ILE A 318 55.643 38.096 21.289 1.00 0.00 H new ATOM 0 HG12 ILE A 318 54.875 35.197 21.490 1.00 0.00 H new ATOM 0 HG13 ILE A 318 54.214 36.529 22.416 1.00 0.00 H new ATOM 0 HG21 ILE A 318 55.862 36.833 19.089 1.00 0.00 H new ATOM 0 HG22 ILE A 318 57.454 37.327 19.712 1.00 0.00 H new ATOM 0 HG23 ILE A 318 56.906 35.644 19.902 1.00 0.00 H new ATOM 0 HD11 ILE A 318 52.686 35.872 20.614 1.00 0.00 H new ATOM 0 HD12 ILE A 318 53.285 37.526 20.345 1.00 0.00 H new ATOM 0 HD13 ILE A 318 53.957 36.173 19.404 1.00 0.00 H new ATOM 159 N ASN A 319 58.010 39.070 22.514 1.00 0.00 N ATOM 160 CA ASN A 319 58.953 40.176 22.341 1.00 0.00 C ATOM 161 C ASN A 319 58.659 41.257 23.411 1.00 0.00 C ATOM 162 O ASN A 319 57.536 41.293 23.924 1.00 0.00 O ATOM 163 CB ASN A 319 58.768 40.792 20.933 1.00 0.00 C ATOM 164 CG ASN A 319 59.798 40.304 19.941 1.00 0.00 C ATOM 165 OD1 ASN A 319 60.988 40.387 20.165 1.00 0.00 O ATOM 166 ND2 ASN A 319 59.390 39.819 18.781 1.00 0.00 N ATOM 0 H ASN A 319 57.165 39.360 23.006 1.00 0.00 H new ATOM 0 HA ASN A 319 59.975 39.812 22.449 1.00 0.00 H new ATOM 0 HB2 ASN A 319 57.771 40.550 20.564 1.00 0.00 H new ATOM 0 HB3 ASN A 319 58.826 41.878 21.006 1.00 0.00 H new ATOM 0 HD21 ASN A 319 60.073 39.519 18.085 1.00 0.00 H new ATOM 0 HD22 ASN A 319 58.392 39.745 18.582 1.00 0.00 H new ATOM 173 N PRO A 320 59.607 42.175 23.713 1.00 0.00 N ATOM 174 CA PRO A 320 59.365 43.321 24.582 1.00 0.00 C ATOM 175 C PRO A 320 58.409 44.314 23.891 1.00 0.00 C ATOM 176 O PRO A 320 58.823 45.036 22.984 1.00 0.00 O ATOM 177 CB PRO A 320 60.750 43.922 24.844 1.00 0.00 C ATOM 178 CG PRO A 320 61.543 43.580 23.577 1.00 0.00 C ATOM 179 CD PRO A 320 60.961 42.226 23.169 1.00 0.00 C ATOM 0 HA PRO A 320 58.881 43.052 25.521 1.00 0.00 H new ATOM 0 HB2 PRO A 320 60.695 44.999 25.003 1.00 0.00 H new ATOM 0 HB3 PRO A 320 61.211 43.492 25.733 1.00 0.00 H new ATOM 0 HG2 PRO A 320 61.405 44.331 22.799 1.00 0.00 H new ATOM 0 HG3 PRO A 320 62.613 43.518 23.774 1.00 0.00 H new ATOM 0 HD2 PRO A 320 60.947 42.121 22.084 1.00 0.00 H new ATOM 0 HD3 PRO A 320 61.567 41.409 23.561 1.00 0.00 H new ATOM 187 N ALA A 321 57.137 44.308 24.274 1.00 0.00 N ATOM 188 CA ALA A 321 55.988 45.015 23.679 1.00 0.00 C ATOM 189 C ALA A 321 55.673 44.720 22.195 1.00 0.00 C ATOM 190 O ALA A 321 54.495 44.683 21.819 1.00 0.00 O ATOM 191 CB ALA A 321 56.113 46.512 23.971 1.00 0.00 C ATOM 0 H ALA A 321 56.848 43.759 25.084 1.00 0.00 H new ATOM 0 HA ALA A 321 55.107 44.602 24.170 1.00 0.00 H new ATOM 0 HB1 ALA A 321 55.266 47.040 23.533 1.00 0.00 H new ATOM 0 HB2 ALA A 321 56.123 46.673 25.049 1.00 0.00 H new ATOM 0 HB3 ALA A 321 57.039 46.891 23.539 1.00 0.00 H new ATOM 197 N MET A 322 56.686 44.487 21.356 1.00 0.00 N ATOM 198 CA MET A 322 56.665 44.589 19.883 1.00 0.00 C ATOM 199 C MET A 322 55.492 43.884 19.194 1.00 0.00 C ATOM 200 O MET A 322 54.873 44.448 18.296 1.00 0.00 O ATOM 201 CB MET A 322 58.002 44.021 19.354 1.00 0.00 C ATOM 202 CG MET A 322 58.507 44.672 18.070 1.00 0.00 C ATOM 203 SD MET A 322 59.769 45.936 18.364 1.00 0.00 S ATOM 204 CE MET A 322 60.933 45.558 17.020 1.00 0.00 C ATOM 0 H MET A 322 57.603 44.204 21.703 1.00 0.00 H new ATOM 0 HA MET A 322 56.532 45.643 19.641 1.00 0.00 H new ATOM 0 HB2 MET A 322 58.762 44.137 20.127 1.00 0.00 H new ATOM 0 HB3 MET A 322 57.884 42.951 19.181 1.00 0.00 H new ATOM 0 HG2 MET A 322 58.918 43.902 17.416 1.00 0.00 H new ATOM 0 HG3 MET A 322 57.666 45.122 17.543 1.00 0.00 H new ATOM 0 HE1 MET A 322 61.773 46.251 17.061 1.00 0.00 H new ATOM 0 HE2 MET A 322 61.299 44.537 17.132 1.00 0.00 H new ATOM 0 HE3 MET A 322 60.426 45.658 16.060 1.00 0.00 H new ATOM 214 N MET A 323 55.166 42.648 19.595 1.00 0.00 N ATOM 215 CA MET A 323 54.121 41.842 18.940 1.00 0.00 C ATOM 216 C MET A 323 52.713 42.328 19.339 1.00 0.00 C ATOM 217 O MET A 323 51.839 42.426 18.482 1.00 0.00 O ATOM 218 CB MET A 323 54.312 40.358 19.289 1.00 0.00 C ATOM 219 CG MET A 323 54.629 39.444 18.104 1.00 0.00 C ATOM 220 SD MET A 323 53.322 39.067 16.897 1.00 0.00 S ATOM 221 CE MET A 323 51.842 38.729 17.908 1.00 0.00 C ATOM 0 H MET A 323 55.616 42.178 20.380 1.00 0.00 H new ATOM 0 HA MET A 323 54.213 41.962 17.861 1.00 0.00 H new ATOM 0 HB2 MET A 323 55.118 40.274 20.018 1.00 0.00 H new ATOM 0 HB3 MET A 323 53.405 39.996 19.774 1.00 0.00 H new ATOM 0 HG2 MET A 323 55.460 39.891 17.558 1.00 0.00 H new ATOM 0 HG3 MET A 323 54.986 38.496 18.507 1.00 0.00 H new ATOM 0 HE1 MET A 323 50.990 38.544 17.255 1.00 0.00 H new ATOM 0 HE2 MET A 323 52.019 37.852 18.531 1.00 0.00 H new ATOM 0 HE3 MET A 323 51.632 39.589 18.544 1.00 0.00 H new ATOM 231 N ALA A 324 52.500 42.663 20.610 1.00 0.00 N ATOM 232 CA ALA A 324 51.223 43.229 21.049 1.00 0.00 C ATOM 233 C ALA A 324 51.012 44.627 20.471 1.00 0.00 C ATOM 234 O ALA A 324 49.928 44.917 19.987 1.00 0.00 O ATOM 235 CB ALA A 324 51.155 43.240 22.578 1.00 0.00 C ATOM 0 H ALA A 324 53.191 42.554 21.352 1.00 0.00 H new ATOM 0 HA ALA A 324 50.415 42.601 20.673 1.00 0.00 H new ATOM 0 HB1 ALA A 324 50.202 43.662 22.897 1.00 0.00 H new ATOM 0 HB2 ALA A 324 51.244 42.221 22.953 1.00 0.00 H new ATOM 0 HB3 ALA A 324 51.971 43.845 22.974 1.00 0.00 H new ATOM 241 N ALA A 325 52.061 45.465 20.445 1.00 0.00 N ATOM 242 CA ALA A 325 52.009 46.780 19.830 1.00 0.00 C ATOM 243 C ALA A 325 51.677 46.685 18.330 1.00 0.00 C ATOM 244 O ALA A 325 50.757 47.344 17.868 1.00 0.00 O ATOM 245 CB ALA A 325 53.326 47.513 20.098 1.00 0.00 C ATOM 0 H ALA A 325 52.967 45.239 20.854 1.00 0.00 H new ATOM 0 HA ALA A 325 51.201 47.360 20.277 1.00 0.00 H new ATOM 0 HB1 ALA A 325 53.293 48.501 19.639 1.00 0.00 H new ATOM 0 HB2 ALA A 325 53.472 47.618 21.173 1.00 0.00 H new ATOM 0 HB3 ALA A 325 54.152 46.943 19.673 1.00 0.00 H new ATOM 251 N ALA A 326 52.362 45.817 17.566 1.00 0.00 N ATOM 252 CA ALA A 326 52.118 45.643 16.139 1.00 0.00 C ATOM 253 C ALA A 326 50.694 45.150 15.814 1.00 0.00 C ATOM 254 O ALA A 326 50.065 45.664 14.897 1.00 0.00 O ATOM 255 CB ALA A 326 53.181 44.706 15.569 1.00 0.00 C ATOM 0 H ALA A 326 53.102 45.217 17.931 1.00 0.00 H new ATOM 0 HA ALA A 326 52.191 46.622 15.665 1.00 0.00 H new ATOM 0 HB1 ALA A 326 53.009 44.568 14.502 1.00 0.00 H new ATOM 0 HB2 ALA A 326 54.169 45.139 15.725 1.00 0.00 H new ATOM 0 HB3 ALA A 326 53.124 43.742 16.074 1.00 0.00 H new ATOM 261 N GLN A 327 50.159 44.186 16.576 1.00 0.00 N ATOM 262 CA GLN A 327 48.775 43.726 16.401 1.00 0.00 C ATOM 263 C GLN A 327 47.744 44.770 16.868 1.00 0.00 C ATOM 264 O GLN A 327 46.740 44.984 16.187 1.00 0.00 O ATOM 265 CB GLN A 327 48.577 42.365 17.085 1.00 0.00 C ATOM 266 CG GLN A 327 48.519 41.180 16.105 1.00 0.00 C ATOM 267 CD GLN A 327 49.782 40.995 15.267 1.00 0.00 C ATOM 268 OE1 GLN A 327 50.877 40.795 15.758 1.00 0.00 O ATOM 269 NE2 GLN A 327 49.690 40.982 13.956 1.00 0.00 N ATOM 0 H GLN A 327 50.666 43.709 17.322 1.00 0.00 H new ATOM 0 HA GLN A 327 48.598 43.597 15.333 1.00 0.00 H new ATOM 0 HB2 GLN A 327 49.392 42.201 17.790 1.00 0.00 H new ATOM 0 HB3 GLN A 327 47.654 42.391 17.664 1.00 0.00 H new ATOM 0 HG2 GLN A 327 48.334 40.266 16.669 1.00 0.00 H new ATOM 0 HG3 GLN A 327 47.670 41.318 15.436 1.00 0.00 H new ATOM 0 HE21 GLN A 327 48.789 41.145 13.506 1.00 0.00 H new ATOM 0 HE22 GLN A 327 50.519 40.808 13.388 1.00 0.00 H new ATOM 278 N ALA A 328 47.965 45.428 18.013 1.00 0.00 N ATOM 279 CA ALA A 328 46.991 46.354 18.593 1.00 0.00 C ATOM 280 C ALA A 328 46.990 47.748 17.957 1.00 0.00 C ATOM 281 O ALA A 328 45.977 48.432 18.044 1.00 0.00 O ATOM 282 CB ALA A 328 47.193 46.421 20.113 1.00 0.00 C ATOM 0 H ALA A 328 48.821 45.332 18.559 1.00 0.00 H new ATOM 0 HA ALA A 328 46.001 45.955 18.371 1.00 0.00 H new ATOM 0 HB1 ALA A 328 46.468 47.110 20.546 1.00 0.00 H new ATOM 0 HB2 ALA A 328 47.052 45.429 20.543 1.00 0.00 H new ATOM 0 HB3 ALA A 328 48.202 46.771 20.331 1.00 0.00 H new ATOM 288 N ALA A 329 48.069 48.169 17.282 1.00 0.00 N ATOM 289 CA ALA A 329 48.207 49.492 16.678 1.00 0.00 C ATOM 290 C ALA A 329 47.036 49.861 15.752 1.00 0.00 C ATOM 291 O ALA A 329 46.477 50.940 15.861 1.00 0.00 O ATOM 292 CB ALA A 329 49.532 49.547 15.903 1.00 0.00 C ATOM 0 H ALA A 329 48.889 47.579 17.140 1.00 0.00 H new ATOM 0 HA ALA A 329 48.199 50.225 17.485 1.00 0.00 H new ATOM 0 HB1 ALA A 329 49.646 50.531 15.447 1.00 0.00 H new ATOM 0 HB2 ALA A 329 50.361 49.365 16.587 1.00 0.00 H new ATOM 0 HB3 ALA A 329 49.530 48.784 15.124 1.00 0.00 H new ATOM 298 N LEU A 330 46.631 48.932 14.873 1.00 0.00 N ATOM 299 CA LEU A 330 45.508 49.141 13.951 1.00 0.00 C ATOM 300 C LEU A 330 44.189 48.601 14.538 1.00 0.00 C ATOM 301 O LEU A 330 43.137 49.207 14.337 1.00 0.00 O ATOM 302 CB LEU A 330 45.800 48.542 12.568 1.00 0.00 C ATOM 303 CG LEU A 330 47.197 48.892 12.006 1.00 0.00 C ATOM 304 CD1 LEU A 330 48.173 47.726 12.202 1.00 0.00 C ATOM 305 CD2 LEU A 330 47.139 49.194 10.508 1.00 0.00 C ATOM 0 H LEU A 330 47.073 48.017 14.783 1.00 0.00 H new ATOM 0 HA LEU A 330 45.387 50.216 13.819 1.00 0.00 H new ATOM 0 HB2 LEU A 330 45.706 47.458 12.627 1.00 0.00 H new ATOM 0 HB3 LEU A 330 45.041 48.890 11.867 1.00 0.00 H new ATOM 0 HG LEU A 330 47.537 49.773 12.551 1.00 0.00 H new ATOM 0 HD11 LEU A 330 49.149 47.997 11.799 1.00 0.00 H new ATOM 0 HD12 LEU A 330 48.268 47.506 13.265 1.00 0.00 H new ATOM 0 HD13 LEU A 330 47.797 46.845 11.682 1.00 0.00 H new ATOM 0 HD21 LEU A 330 48.138 49.436 10.147 1.00 0.00 H new ATOM 0 HD22 LEU A 330 46.762 48.321 9.975 1.00 0.00 H new ATOM 0 HD23 LEU A 330 46.475 50.041 10.333 1.00 0.00 H new ATOM 317 N GLN A 331 44.263 47.510 15.317 1.00 0.00 N ATOM 318 CA GLN A 331 43.082 46.919 15.956 1.00 0.00 C ATOM 319 C GLN A 331 42.417 47.892 16.938 1.00 0.00 C ATOM 320 O GLN A 331 41.197 47.898 17.021 1.00 0.00 O ATOM 321 CB GLN A 331 43.484 45.591 16.623 1.00 0.00 C ATOM 322 CG GLN A 331 42.332 44.589 16.833 1.00 0.00 C ATOM 323 CD GLN A 331 41.290 44.988 17.877 1.00 0.00 C ATOM 324 OE1 GLN A 331 40.123 45.143 17.597 1.00 0.00 O ATOM 325 NE2 GLN A 331 41.665 45.146 19.136 1.00 0.00 N ATOM 0 H GLN A 331 45.134 47.019 15.519 1.00 0.00 H new ATOM 0 HA GLN A 331 42.329 46.711 15.196 1.00 0.00 H new ATOM 0 HB2 GLN A 331 44.252 45.115 16.014 1.00 0.00 H new ATOM 0 HB3 GLN A 331 43.935 45.810 17.591 1.00 0.00 H new ATOM 0 HG2 GLN A 331 41.826 44.440 15.879 1.00 0.00 H new ATOM 0 HG3 GLN A 331 42.758 43.628 17.121 1.00 0.00 H new ATOM 0 HE21 GLN A 331 42.643 45.021 19.396 1.00 0.00 H new ATOM 0 HE22 GLN A 331 40.976 45.393 19.846 1.00 0.00 H new ATOM 334 N SER A 332 43.163 48.781 17.599 1.00 0.00 N ATOM 335 CA SER A 332 42.589 49.811 18.490 1.00 0.00 C ATOM 336 C SER A 332 41.553 50.684 17.771 1.00 0.00 C ATOM 337 O SER A 332 40.503 50.961 18.328 1.00 0.00 O ATOM 338 CB SER A 332 43.696 50.704 19.053 1.00 0.00 C ATOM 339 OG SER A 332 44.613 49.943 19.818 1.00 0.00 O ATOM 0 H SER A 332 44.181 48.813 17.537 1.00 0.00 H new ATOM 0 HA SER A 332 42.086 49.285 19.301 1.00 0.00 H new ATOM 0 HB2 SER A 332 44.220 51.200 18.236 1.00 0.00 H new ATOM 0 HB3 SER A 332 43.259 51.486 19.673 1.00 0.00 H new ATOM 0 HG SER A 332 45.037 49.270 19.246 1.00 0.00 H new ATOM 345 N SER A 333 41.804 51.049 16.502 1.00 0.00 N ATOM 346 CA SER A 333 40.898 51.858 15.676 1.00 0.00 C ATOM 347 C SER A 333 39.602 51.123 15.318 1.00 0.00 C ATOM 348 O SER A 333 38.559 51.761 15.176 1.00 0.00 O ATOM 349 CB SER A 333 41.620 52.267 14.389 1.00 0.00 C ATOM 350 OG SER A 333 42.825 52.932 14.708 1.00 0.00 O ATOM 0 H SER A 333 42.660 50.784 16.014 1.00 0.00 H new ATOM 0 HA SER A 333 40.620 52.733 16.263 1.00 0.00 H new ATOM 0 HB2 SER A 333 41.830 51.386 13.783 1.00 0.00 H new ATOM 0 HB3 SER A 333 40.981 52.919 13.794 1.00 0.00 H new ATOM 0 HG SER A 333 43.285 53.190 13.882 1.00 0.00 H new ATOM 356 N TRP A 334 39.638 49.799 15.203 1.00 0.00 N ATOM 357 CA TRP A 334 38.450 48.955 14.968 1.00 0.00 C ATOM 358 C TRP A 334 37.719 48.658 16.292 1.00 0.00 C ATOM 359 O TRP A 334 36.500 48.764 16.393 1.00 0.00 O ATOM 360 CB TRP A 334 38.880 47.671 14.243 1.00 0.00 C ATOM 361 CG TRP A 334 39.729 47.860 13.013 1.00 0.00 C ATOM 362 CD1 TRP A 334 39.616 48.879 12.135 1.00 0.00 C ATOM 363 CD2 TRP A 334 40.823 47.035 12.520 1.00 0.00 C ATOM 364 NE1 TRP A 334 40.590 48.763 11.153 1.00 0.00 N ATOM 365 CE2 TRP A 334 41.367 47.649 11.346 1.00 0.00 C ATOM 366 CE3 TRP A 334 41.418 45.819 12.935 1.00 0.00 C ATOM 367 CZ2 TRP A 334 42.455 47.108 10.646 1.00 0.00 C ATOM 368 CZ3 TRP A 334 42.516 45.268 12.235 1.00 0.00 C ATOM 369 CH2 TRP A 334 43.039 45.913 11.101 1.00 0.00 C ATOM 0 H TRP A 334 40.504 49.264 15.270 1.00 0.00 H new ATOM 0 HA TRP A 334 37.741 49.486 14.333 1.00 0.00 H new ATOM 0 HB2 TRP A 334 39.430 47.046 14.947 1.00 0.00 H new ATOM 0 HB3 TRP A 334 37.983 47.119 13.960 1.00 0.00 H new ATOM 0 HD1 TRP A 334 38.879 49.666 12.189 1.00 0.00 H new ATOM 0 HE1 TRP A 334 40.713 49.423 10.385 1.00 0.00 H new ATOM 0 HE3 TRP A 334 41.027 45.304 13.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 334 42.840 47.604 9.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 334 42.957 44.343 12.575 1.00 0.00 H new ATOM 0 HH2 TRP A 334 43.887 45.492 10.581 1.00 0.00 H new ATOM 380 N GLY A 335 38.500 48.396 17.343 1.00 0.00 N ATOM 381 CA GLY A 335 38.060 48.187 18.717 1.00 0.00 C ATOM 382 C GLY A 335 37.269 49.360 19.282 1.00 0.00 C ATOM 383 O GLY A 335 36.332 49.110 20.024 1.00 0.00 O ATOM 0 H GLY A 335 39.513 48.321 17.248 1.00 0.00 H new ATOM 0 HA2 GLY A 335 37.445 47.288 18.761 1.00 0.00 H new ATOM 0 HA3 GLY A 335 38.931 48.008 19.347 1.00 0.00 H new ATOM 387 N MET A 336 37.526 50.607 18.861 1.00 0.00 N ATOM 388 CA MET A 336 36.686 51.756 19.227 1.00 0.00 C ATOM 389 C MET A 336 35.205 51.515 18.935 1.00 0.00 C ATOM 390 O MET A 336 34.343 51.826 19.753 1.00 0.00 O ATOM 391 CB MET A 336 37.114 53.043 18.476 1.00 0.00 C ATOM 392 CG MET A 336 38.568 53.462 18.683 1.00 0.00 C ATOM 393 SD MET A 336 38.818 55.256 18.518 1.00 0.00 S ATOM 394 CE MET A 336 40.601 55.299 18.236 1.00 0.00 C ATOM 0 H MET A 336 38.316 50.846 18.262 1.00 0.00 H new ATOM 0 HA MET A 336 36.827 51.883 20.300 1.00 0.00 H new ATOM 0 HB2 MET A 336 36.943 52.896 17.410 1.00 0.00 H new ATOM 0 HB3 MET A 336 36.468 53.862 18.793 1.00 0.00 H new ATOM 0 HG2 MET A 336 38.895 53.144 19.673 1.00 0.00 H new ATOM 0 HG3 MET A 336 39.197 52.944 17.958 1.00 0.00 H new ATOM 0 HE1 MET A 336 40.945 56.333 18.237 1.00 0.00 H new ATOM 0 HE2 MET A 336 41.108 54.748 19.028 1.00 0.00 H new ATOM 0 HE3 MET A 336 40.828 54.842 17.273 1.00 0.00 H new ATOM 404 N MET A 337 34.885 50.928 17.768 1.00 0.00 N ATOM 405 CA MET A 337 33.494 50.644 17.398 1.00 0.00 C ATOM 406 C MET A 337 32.966 49.398 18.117 1.00 0.00 C ATOM 407 O MET A 337 31.823 49.392 18.572 1.00 0.00 O ATOM 408 CB MET A 337 33.361 50.496 15.870 1.00 0.00 C ATOM 409 CG MET A 337 33.929 51.711 15.122 1.00 0.00 C ATOM 410 SD MET A 337 33.202 52.016 13.489 1.00 0.00 S ATOM 411 CE MET A 337 31.657 52.837 14.000 1.00 0.00 C ATOM 0 H MET A 337 35.571 50.643 17.069 1.00 0.00 H new ATOM 0 HA MET A 337 32.883 51.489 17.717 1.00 0.00 H new ATOM 0 HB2 MET A 337 33.882 49.595 15.546 1.00 0.00 H new ATOM 0 HB3 MET A 337 32.311 50.368 15.608 1.00 0.00 H new ATOM 0 HG2 MET A 337 33.784 52.598 15.739 1.00 0.00 H new ATOM 0 HG3 MET A 337 35.004 51.576 15.005 1.00 0.00 H new ATOM 0 HE1 MET A 337 31.075 53.100 13.117 1.00 0.00 H new ATOM 0 HE2 MET A 337 31.077 52.162 14.629 1.00 0.00 H new ATOM 0 HE3 MET A 337 31.894 53.741 14.560 1.00 0.00 H new ATOM 421 N GLY A 338 33.804 48.372 18.279 1.00 0.00 N ATOM 422 CA GLY A 338 33.477 47.166 19.049 1.00 0.00 C ATOM 423 C GLY A 338 33.151 47.447 20.520 1.00 0.00 C ATOM 424 O GLY A 338 32.172 46.931 21.038 1.00 0.00 O ATOM 0 H GLY A 338 34.740 48.353 17.875 1.00 0.00 H new ATOM 0 HA2 GLY A 338 32.625 46.669 18.585 1.00 0.00 H new ATOM 0 HA3 GLY A 338 34.317 46.473 18.998 1.00 0.00 H new ATOM 428 N MET A 339 33.917 48.336 21.161 1.00 0.00 N ATOM 429 CA MET A 339 33.694 48.784 22.539 1.00 0.00 C ATOM 430 C MET A 339 32.331 49.474 22.694 1.00 0.00 C ATOM 431 O MET A 339 31.572 49.145 23.588 1.00 0.00 O ATOM 432 CB MET A 339 34.822 49.733 22.961 1.00 0.00 C ATOM 433 CG MET A 339 36.153 49.014 23.207 1.00 0.00 C ATOM 434 SD MET A 339 37.635 50.065 23.097 1.00 0.00 S ATOM 435 CE MET A 339 37.242 51.362 24.302 1.00 0.00 C ATOM 0 H MET A 339 34.729 48.774 20.725 1.00 0.00 H new ATOM 0 HA MET A 339 33.694 47.907 23.187 1.00 0.00 H new ATOM 0 HB2 MET A 339 34.962 50.488 22.188 1.00 0.00 H new ATOM 0 HB3 MET A 339 34.526 50.258 23.869 1.00 0.00 H new ATOM 0 HG2 MET A 339 36.124 48.558 24.197 1.00 0.00 H new ATOM 0 HG3 MET A 339 36.248 48.203 22.485 1.00 0.00 H new ATOM 0 HE1 MET A 339 38.090 52.040 24.396 1.00 0.00 H new ATOM 0 HE2 MET A 339 36.367 51.919 23.965 1.00 0.00 H new ATOM 0 HE3 MET A 339 37.032 50.908 25.270 1.00 0.00 H new ATOM 445 N LEU A 340 31.996 50.414 21.797 1.00 0.00 N ATOM 446 CA LEU A 340 30.724 51.140 21.861 1.00 0.00 C ATOM 447 C LEU A 340 29.525 50.235 21.548 1.00 0.00 C ATOM 448 O LEU A 340 28.483 50.364 22.199 1.00 0.00 O ATOM 449 CB LEU A 340 30.792 52.355 20.910 1.00 0.00 C ATOM 450 CG LEU A 340 31.822 53.415 21.318 1.00 0.00 C ATOM 451 CD1 LEU A 340 31.920 54.476 20.221 1.00 0.00 C ATOM 452 CD2 LEU A 340 31.472 54.123 22.628 1.00 0.00 C ATOM 0 H LEU A 340 32.593 50.688 21.017 1.00 0.00 H new ATOM 0 HA LEU A 340 30.570 51.492 22.881 1.00 0.00 H new ATOM 0 HB2 LEU A 340 31.027 52.003 19.906 1.00 0.00 H new ATOM 0 HB3 LEU A 340 29.808 52.820 20.862 1.00 0.00 H new ATOM 0 HG LEU A 340 32.766 52.890 21.461 1.00 0.00 H new ATOM 0 HD11 LEU A 340 32.652 55.231 20.509 1.00 0.00 H new ATOM 0 HD12 LEU A 340 32.231 54.007 19.288 1.00 0.00 H new ATOM 0 HD13 LEU A 340 30.947 54.948 20.083 1.00 0.00 H new ATOM 0 HD21 LEU A 340 32.241 54.860 22.860 1.00 0.00 H new ATOM 0 HD22 LEU A 340 30.509 54.623 22.525 1.00 0.00 H new ATOM 0 HD23 LEU A 340 31.417 53.391 23.434 1.00 0.00 H new ATOM 464 N ALA A 341 29.671 49.299 20.603 1.00 0.00 N ATOM 465 CA ALA A 341 28.651 48.302 20.313 1.00 0.00 C ATOM 466 C ALA A 341 28.444 47.345 21.497 1.00 0.00 C ATOM 467 O ALA A 341 27.330 47.210 21.995 1.00 0.00 O ATOM 468 CB ALA A 341 29.031 47.564 19.024 1.00 0.00 C ATOM 0 H ALA A 341 30.504 49.217 20.020 1.00 0.00 H new ATOM 0 HA ALA A 341 27.691 48.796 20.161 1.00 0.00 H new ATOM 0 HB1 ALA A 341 28.273 46.814 18.797 1.00 0.00 H new ATOM 0 HB2 ALA A 341 29.094 48.277 18.202 1.00 0.00 H new ATOM 0 HB3 ALA A 341 29.997 47.076 19.155 1.00 0.00 H new ATOM 474 N SER A 342 29.504 46.716 22.009 1.00 0.00 N ATOM 475 CA SER A 342 29.407 45.735 23.095 1.00 0.00 C ATOM 476 C SER A 342 29.206 46.344 24.498 1.00 0.00 C ATOM 477 O SER A 342 28.982 45.610 25.447 1.00 0.00 O ATOM 478 CB SER A 342 30.607 44.781 23.076 1.00 0.00 C ATOM 479 OG SER A 342 30.708 44.166 21.802 1.00 0.00 O ATOM 0 H SER A 342 30.457 46.872 21.682 1.00 0.00 H new ATOM 0 HA SER A 342 28.494 45.174 22.896 1.00 0.00 H new ATOM 0 HB2 SER A 342 31.523 45.328 23.300 1.00 0.00 H new ATOM 0 HB3 SER A 342 30.492 44.021 23.849 1.00 0.00 H new ATOM 0 HG SER A 342 31.477 43.558 21.792 1.00 0.00 H new ATOM 485 N GLN A 343 29.220 47.668 24.634 1.00 0.00 N ATOM 486 CA GLN A 343 28.840 48.364 25.874 1.00 0.00 C ATOM 487 C GLN A 343 27.309 48.417 26.095 1.00 0.00 C ATOM 488 O GLN A 343 26.863 48.451 27.232 1.00 0.00 O ATOM 489 CB GLN A 343 29.466 49.767 25.841 1.00 0.00 C ATOM 490 CG GLN A 343 29.059 50.701 26.985 1.00 0.00 C ATOM 491 CD GLN A 343 29.765 52.051 26.874 1.00 0.00 C ATOM 492 OE1 GLN A 343 30.614 52.412 27.660 1.00 0.00 O ATOM 493 NE2 GLN A 343 29.459 52.839 25.872 1.00 0.00 N ATOM 0 H GLN A 343 29.497 48.300 23.883 1.00 0.00 H new ATOM 0 HA GLN A 343 29.223 47.803 26.727 1.00 0.00 H new ATOM 0 HB2 GLN A 343 30.551 49.661 25.851 1.00 0.00 H new ATOM 0 HB3 GLN A 343 29.200 50.242 24.896 1.00 0.00 H new ATOM 0 HG2 GLN A 343 27.979 50.850 26.970 1.00 0.00 H new ATOM 0 HG3 GLN A 343 29.303 50.237 27.941 1.00 0.00 H new ATOM 0 HE21 GLN A 343 28.747 52.555 25.199 1.00 0.00 H new ATOM 0 HE22 GLN A 343 29.933 53.736 25.766 1.00 0.00 H new ATOM 502 N GLN A 344 26.516 48.457 25.009 1.00 0.00 N ATOM 503 CA GLN A 344 25.058 48.686 25.095 1.00 0.00 C ATOM 504 C GLN A 344 24.245 47.918 24.050 1.00 0.00 C ATOM 505 O GLN A 344 23.129 47.487 24.345 1.00 0.00 O ATOM 506 CB GLN A 344 24.825 50.207 24.994 1.00 0.00 C ATOM 507 CG GLN A 344 23.339 50.612 24.946 1.00 0.00 C ATOM 508 CD GLN A 344 23.145 52.118 25.066 1.00 0.00 C ATOM 509 OE1 GLN A 344 22.605 52.629 26.030 1.00 0.00 O ATOM 510 NE2 GLN A 344 23.589 52.898 24.107 1.00 0.00 N ATOM 0 H GLN A 344 26.860 48.333 24.057 1.00 0.00 H new ATOM 0 HA GLN A 344 24.699 48.297 26.048 1.00 0.00 H new ATOM 0 HB2 GLN A 344 25.296 50.694 25.848 1.00 0.00 H new ATOM 0 HB3 GLN A 344 25.322 50.582 24.099 1.00 0.00 H new ATOM 0 HG2 GLN A 344 22.900 50.265 24.010 1.00 0.00 H new ATOM 0 HG3 GLN A 344 22.803 50.114 25.754 1.00 0.00 H new ATOM 0 HE21 GLN A 344 24.045 52.492 23.290 1.00 0.00 H new ATOM 0 HE22 GLN A 344 23.478 53.909 24.180 1.00 0.00 H new ATOM 519 N ASN A 345 24.760 47.720 22.838 1.00 0.00 N ATOM 520 CA ASN A 345 24.049 47.050 21.751 1.00 0.00 C ATOM 521 C ASN A 345 24.262 45.527 21.752 1.00 0.00 C ATOM 522 O ASN A 345 23.407 44.803 21.246 1.00 0.00 O ATOM 523 CB ASN A 345 24.504 47.691 20.416 1.00 0.00 C ATOM 524 CG ASN A 345 23.400 47.726 19.369 1.00 0.00 C ATOM 525 OD1 ASN A 345 23.215 48.721 18.692 1.00 0.00 O ATOM 526 ND2 ASN A 345 22.630 46.679 19.202 1.00 0.00 N ATOM 0 H ASN A 345 25.698 48.026 22.580 1.00 0.00 H new ATOM 0 HA ASN A 345 22.976 47.188 21.888 1.00 0.00 H new ATOM 0 HB2 ASN A 345 24.850 48.707 20.606 1.00 0.00 H new ATOM 0 HB3 ASN A 345 25.354 47.133 20.022 1.00 0.00 H new ATOM 0 HD21 ASN A 345 21.882 46.701 18.509 1.00 0.00 H new ATOM 0 HD22 ASN A 345 22.779 45.842 19.765 1.00 0.00 H new