USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 Single : A 322 MET CE :methyl -164:sc= -0.0505 (180deg=-0.377) USER MOD Single : A 323 MET CE :methyl -178:sc= -1.88 (180deg=-2) USER MOD Single : A 327 GLN : amide:sc= -2.1! C(o=-2.1!,f=-7.3!) USER MOD Single : A 331 GLN : amide:sc= -0.527 X(o=-0.53,f=-0.4) USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl 159:sc= -0.215 (180deg=-0.946) USER MOD Single : A 337 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 339 MET CE :methyl 160:sc= -0.28 (180deg=-0.951) USER MOD Single : A 342 SER OG : rot 62:sc= 1.27 USER MOD Single : A 343 GLN : amide:sc= -0.025 X(o=-0.025,f=-0.5) USER MOD Single : A 344 GLN : amide:sc= 0.0426 X(o=0.043,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 20.843 -0.696 -1.757 1.00 4.45 N ATOM 136 CA PRO A 320 19.553 -0.502 -2.431 1.00 4.02 C ATOM 137 C PRO A 320 19.010 -1.801 -3.012 1.00 3.55 C ATOM 138 O PRO A 320 17.806 -2.051 -2.972 1.00 3.28 O ATOM 139 CB PRO A 320 19.868 0.504 -3.545 1.00 4.60 C ATOM 140 CG PRO A 320 21.116 1.181 -3.098 1.00 5.20 C ATOM 141 CD PRO A 320 21.897 0.138 -2.355 1.00 5.13 C ATOM 0 HA PRO A 320 18.782 -0.153 -1.744 1.00 4.02 H new ATOM 0 HB2 PRO A 320 20.010 0.003 -4.503 1.00 4.60 H new ATOM 0 HB3 PRO A 320 19.055 1.218 -3.676 1.00 4.60 H new ATOM 0 HG2 PRO A 320 21.681 1.562 -3.948 1.00 5.20 H new ATOM 0 HG3 PRO A 320 20.891 2.033 -2.457 1.00 5.20 H new ATOM 0 HD2 PRO A 320 22.539 -0.438 -3.022 1.00 5.13 H new ATOM 0 HD3 PRO A 320 22.542 0.580 -1.596 1.00 5.13 H new ATOM 149 N ALA A 321 19.912 -2.634 -3.524 1.00 3.54 N ATOM 150 CA ALA A 321 19.542 -3.925 -4.087 1.00 3.23 C ATOM 151 C ALA A 321 18.788 -4.779 -3.071 1.00 2.87 C ATOM 152 O ALA A 321 17.812 -5.446 -3.409 1.00 2.56 O ATOM 153 CB ALA A 321 20.782 -4.659 -4.569 1.00 3.49 C ATOM 0 H ALA A 321 20.912 -2.434 -3.559 1.00 3.54 H new ATOM 0 HA ALA A 321 18.879 -3.745 -4.933 1.00 3.23 H new ATOM 0 HB1 ALA A 321 20.494 -5.623 -4.988 1.00 3.49 H new ATOM 0 HB2 ALA A 321 21.282 -4.065 -5.334 1.00 3.49 H new ATOM 0 HB3 ALA A 321 21.461 -4.816 -3.731 1.00 3.49 H new ATOM 159 N MET A 322 19.232 -4.734 -1.820 1.00 3.00 N ATOM 160 CA MET A 322 18.601 -5.511 -0.758 1.00 2.79 C ATOM 161 C MET A 322 17.206 -4.983 -0.458 1.00 2.47 C ATOM 162 O MET A 322 16.268 -5.756 -0.263 1.00 2.15 O ATOM 163 CB MET A 322 19.456 -5.491 0.511 1.00 3.15 C ATOM 164 CG MET A 322 20.809 -6.167 0.344 1.00 3.58 C ATOM 165 SD MET A 322 20.666 -7.898 -0.149 1.00 4.04 S ATOM 166 CE MET A 322 19.870 -8.599 1.299 1.00 5.05 C ATOM 0 H MET A 322 20.025 -4.169 -1.516 1.00 3.00 H new ATOM 0 HA MET A 322 18.515 -6.541 -1.103 1.00 2.79 H new ATOM 0 HB2 MET A 322 19.611 -4.457 0.818 1.00 3.15 H new ATOM 0 HB3 MET A 322 18.910 -5.984 1.315 1.00 3.15 H new ATOM 0 HG2 MET A 322 21.391 -5.627 -0.403 1.00 3.58 H new ATOM 0 HG3 MET A 322 21.360 -6.105 1.282 1.00 3.58 H new ATOM 0 HE1 MET A 322 19.967 -9.684 1.278 1.00 5.05 H new ATOM 0 HE2 MET A 322 20.345 -8.209 2.200 1.00 5.05 H new ATOM 0 HE3 MET A 322 18.814 -8.329 1.300 1.00 5.05 H new ATOM 176 N MET A 323 17.071 -3.663 -0.434 1.00 2.62 N ATOM 177 CA MET A 323 15.780 -3.022 -0.203 1.00 2.46 C ATOM 178 C MET A 323 14.831 -3.286 -1.372 1.00 2.10 C ATOM 179 O MET A 323 13.628 -3.438 -1.186 1.00 1.85 O ATOM 180 CB MET A 323 15.949 -1.514 0.011 1.00 2.84 C ATOM 181 CG MET A 323 16.742 -1.162 1.261 1.00 3.05 C ATOM 182 SD MET A 323 16.805 0.613 1.578 1.00 3.43 S ATOM 183 CE MET A 323 17.580 1.208 0.077 1.00 3.62 C ATOM 0 H MET A 323 17.843 -3.011 -0.572 1.00 2.62 H new ATOM 0 HA MET A 323 15.348 -3.452 0.701 1.00 2.46 H new ATOM 0 HB2 MET A 323 16.448 -1.086 -0.858 1.00 2.84 H new ATOM 0 HB3 MET A 323 14.964 -1.052 0.073 1.00 2.84 H new ATOM 0 HG2 MET A 323 16.297 -1.664 2.120 1.00 3.05 H new ATOM 0 HG3 MET A 323 17.758 -1.544 1.160 1.00 3.05 H new ATOM 0 HE1 MET A 323 17.718 2.287 0.142 1.00 3.62 H new ATOM 0 HE2 MET A 323 18.549 0.725 -0.048 1.00 3.62 H new ATOM 0 HE3 MET A 323 16.945 0.974 -0.778 1.00 3.62 H new ATOM 193 N ALA A 324 15.387 -3.325 -2.577 1.00 2.17 N ATOM 194 CA ALA A 324 14.608 -3.598 -3.781 1.00 1.99 C ATOM 195 C ALA A 324 14.112 -5.040 -3.787 1.00 1.65 C ATOM 196 O ALA A 324 12.972 -5.318 -4.171 1.00 1.44 O ATOM 197 CB ALA A 324 15.436 -3.310 -5.027 1.00 2.32 C ATOM 0 H ALA A 324 16.381 -3.170 -2.748 1.00 2.17 H new ATOM 0 HA ALA A 324 13.739 -2.940 -3.784 1.00 1.99 H new ATOM 0 HB1 ALA A 324 14.841 -3.519 -5.916 1.00 2.32 H new ATOM 0 HB2 ALA A 324 15.737 -2.262 -5.030 1.00 2.32 H new ATOM 0 HB3 ALA A 324 16.324 -3.943 -5.028 1.00 2.32 H new ATOM 203 N ALA A 325 14.974 -5.957 -3.364 1.00 1.69 N ATOM 204 CA ALA A 325 14.591 -7.352 -3.218 1.00 1.53 C ATOM 205 C ALA A 325 13.523 -7.489 -2.138 1.00 1.28 C ATOM 206 O ALA A 325 12.587 -8.279 -2.265 1.00 1.15 O ATOM 207 CB ALA A 325 15.805 -8.201 -2.878 1.00 1.81 C ATOM 0 H ALA A 325 15.943 -5.757 -3.116 1.00 1.69 H new ATOM 0 HA ALA A 325 14.180 -7.706 -4.163 1.00 1.53 H new ATOM 0 HB1 ALA A 325 15.502 -9.243 -2.772 1.00 1.81 H new ATOM 0 HB2 ALA A 325 16.543 -8.117 -3.676 1.00 1.81 H new ATOM 0 HB3 ALA A 325 16.242 -7.853 -1.942 1.00 1.81 H new ATOM 213 N ALA A 326 13.664 -6.680 -1.094 1.00 1.36 N ATOM 214 CA ALA A 326 12.722 -6.656 -0.001 1.00 1.30 C ATOM 215 C ALA A 326 11.377 -6.142 -0.485 1.00 1.05 C ATOM 216 O ALA A 326 10.359 -6.758 -0.238 1.00 0.93 O ATOM 217 CB ALA A 326 13.256 -5.778 1.122 1.00 1.68 C ATOM 0 H ALA A 326 14.439 -6.025 -0.989 1.00 1.36 H new ATOM 0 HA ALA A 326 12.589 -7.668 0.380 1.00 1.30 H new ATOM 0 HB1 ALA A 326 12.541 -5.764 1.944 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.207 -6.177 1.475 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.404 -4.763 0.752 1.00 1.68 H new ATOM 223 N GLN A 327 11.395 -5.029 -1.205 1.00 1.11 N ATOM 224 CA GLN A 327 10.174 -4.410 -1.710 1.00 1.11 C ATOM 225 C GLN A 327 9.368 -5.383 -2.554 1.00 0.86 C ATOM 226 O GLN A 327 8.149 -5.483 -2.411 1.00 0.84 O ATOM 227 CB GLN A 327 10.525 -3.205 -2.565 1.00 1.38 C ATOM 228 CG GLN A 327 9.363 -2.251 -2.816 1.00 1.63 C ATOM 229 CD GLN A 327 8.815 -1.623 -1.544 1.00 1.81 C ATOM 230 OE1 GLN A 327 8.830 -2.225 -0.474 1.00 2.56 O ATOM 231 NE2 GLN A 327 8.336 -0.396 -1.651 1.00 1.90 N ATOM 0 H GLN A 327 12.249 -4.531 -1.455 1.00 1.11 H new ATOM 0 HA GLN A 327 9.576 -4.108 -0.850 1.00 1.11 H new ATOM 0 HB2 GLN A 327 11.333 -2.655 -2.082 1.00 1.38 H new ATOM 0 HB3 GLN A 327 10.906 -3.554 -3.525 1.00 1.38 H new ATOM 0 HG2 GLN A 327 9.690 -1.461 -3.491 1.00 1.63 H new ATOM 0 HG3 GLN A 327 8.562 -2.790 -3.321 1.00 1.63 H new ATOM 0 HE21 GLN A 327 8.339 0.075 -2.556 1.00 1.90 H new ATOM 0 HE22 GLN A 327 7.964 0.080 -0.829 1.00 1.90 H new ATOM 240 N ALA A 328 10.059 -6.081 -3.450 1.00 0.82 N ATOM 241 CA ALA A 328 9.419 -7.059 -4.315 1.00 0.84 C ATOM 242 C ALA A 328 8.775 -8.155 -3.503 1.00 0.70 C ATOM 243 O ALA A 328 7.634 -8.536 -3.738 1.00 0.80 O ATOM 244 CB ALA A 328 10.422 -7.711 -5.242 1.00 0.98 C ATOM 0 H ALA A 328 11.064 -5.985 -3.594 1.00 0.82 H new ATOM 0 HA ALA A 328 8.668 -6.521 -4.893 1.00 0.84 H new ATOM 0 HB1 ALA A 328 9.913 -8.437 -5.876 1.00 0.98 H new ATOM 0 HB2 ALA A 328 10.890 -6.949 -5.866 1.00 0.98 H new ATOM 0 HB3 ALA A 328 11.187 -8.217 -4.653 1.00 0.98 H new ATOM 250 N ALA A 329 9.527 -8.660 -2.544 1.00 0.61 N ATOM 251 CA ALA A 329 9.114 -9.836 -1.826 1.00 0.69 C ATOM 252 C ALA A 329 8.102 -9.480 -0.746 1.00 0.55 C ATOM 253 O ALA A 329 7.030 -10.078 -0.639 1.00 0.63 O ATOM 254 CB ALA A 329 10.314 -10.555 -1.227 1.00 0.92 C ATOM 0 H ALA A 329 10.423 -8.271 -2.250 1.00 0.61 H new ATOM 0 HA ALA A 329 8.633 -10.513 -2.532 1.00 0.69 H new ATOM 0 HB1 ALA A 329 9.976 -11.441 -0.689 1.00 0.92 H new ATOM 0 HB2 ALA A 329 10.995 -10.852 -2.024 1.00 0.92 H new ATOM 0 HB3 ALA A 329 10.831 -9.887 -0.538 1.00 0.92 H new ATOM 260 N LEU A 330 8.460 -8.468 0.028 1.00 0.46 N ATOM 261 CA LEU A 330 7.634 -7.939 1.101 1.00 0.45 C ATOM 262 C LEU A 330 6.382 -7.267 0.548 1.00 0.41 C ATOM 263 O LEU A 330 5.517 -6.845 1.309 1.00 0.46 O ATOM 264 CB LEU A 330 8.445 -6.953 1.951 1.00 0.59 C ATOM 265 CG LEU A 330 9.373 -7.594 2.983 1.00 0.93 C ATOM 266 CD1 LEU A 330 10.153 -6.520 3.723 1.00 1.52 C ATOM 267 CD2 LEU A 330 8.577 -8.441 3.963 1.00 1.59 C ATOM 0 H LEU A 330 9.351 -7.982 -0.074 1.00 0.46 H new ATOM 0 HA LEU A 330 7.316 -8.769 1.732 1.00 0.45 H new ATOM 0 HB2 LEU A 330 9.043 -6.330 1.285 1.00 0.59 H new ATOM 0 HB3 LEU A 330 7.752 -6.291 2.470 1.00 0.59 H new ATOM 0 HG LEU A 330 10.077 -8.243 2.462 1.00 0.93 H new ATOM 0 HD11 LEU A 330 10.811 -6.988 4.456 1.00 1.52 H new ATOM 0 HD12 LEU A 330 10.750 -5.949 3.012 1.00 1.52 H new ATOM 0 HD13 LEU A 330 9.459 -5.852 4.233 1.00 1.52 H new ATOM 0 HD21 LEU A 330 9.254 -8.889 4.690 1.00 1.59 H new ATOM 0 HD22 LEU A 330 7.852 -7.813 4.481 1.00 1.59 H new ATOM 0 HD23 LEU A 330 8.053 -9.229 3.421 1.00 1.59 H new ATOM 279 N GLN A 331 6.311 -7.146 -0.777 1.00 0.46 N ATOM 280 CA GLN A 331 5.162 -6.552 -1.458 1.00 0.59 C ATOM 281 C GLN A 331 3.849 -7.197 -0.997 1.00 0.59 C ATOM 282 O GLN A 331 2.793 -6.571 -1.022 1.00 0.70 O ATOM 283 CB GLN A 331 5.316 -6.704 -2.973 1.00 0.77 C ATOM 284 CG GLN A 331 4.361 -5.836 -3.779 1.00 1.46 C ATOM 285 CD GLN A 331 4.563 -4.349 -3.531 1.00 1.83 C ATOM 286 OE1 GLN A 331 3.623 -3.562 -3.615 1.00 2.27 O ATOM 287 NE2 GLN A 331 5.792 -3.953 -3.224 1.00 2.41 N ATOM 0 H GLN A 331 7.049 -7.457 -1.409 1.00 0.46 H new ATOM 0 HA GLN A 331 5.127 -5.493 -1.202 1.00 0.59 H new ATOM 0 HB2 GLN A 331 6.340 -6.455 -3.251 1.00 0.77 H new ATOM 0 HB3 GLN A 331 5.157 -7.748 -3.242 1.00 0.77 H new ATOM 0 HG2 GLN A 331 4.496 -6.044 -4.840 1.00 1.46 H new ATOM 0 HG3 GLN A 331 3.335 -6.105 -3.530 1.00 1.46 H new ATOM 0 HE21 GLN A 331 6.548 -4.636 -3.163 1.00 2.41 H new ATOM 0 HE22 GLN A 331 5.981 -2.966 -3.049 1.00 2.41 H new ATOM 296 N SER A 332 3.928 -8.451 -0.577 1.00 0.53 N ATOM 297 CA SER A 332 2.780 -9.151 -0.019 1.00 0.59 C ATOM 298 C SER A 332 2.283 -8.446 1.246 1.00 0.58 C ATOM 299 O SER A 332 1.086 -8.211 1.411 1.00 0.67 O ATOM 300 CB SER A 332 3.156 -10.605 0.288 1.00 0.63 C ATOM 301 OG SER A 332 2.047 -11.332 0.789 1.00 1.46 O ATOM 0 H SER A 332 4.782 -9.008 -0.613 1.00 0.53 H new ATOM 0 HA SER A 332 1.973 -9.143 -0.751 1.00 0.59 H new ATOM 0 HB2 SER A 332 3.528 -11.085 -0.617 1.00 0.63 H new ATOM 0 HB3 SER A 332 3.966 -10.627 1.017 1.00 0.63 H new ATOM 0 HG SER A 332 2.318 -12.256 0.974 1.00 1.46 H new ATOM 307 N SER A 333 3.217 -8.107 2.120 1.00 0.54 N ATOM 308 CA SER A 333 2.907 -7.516 3.414 1.00 0.62 C ATOM 309 C SER A 333 2.760 -5.993 3.309 1.00 0.65 C ATOM 310 O SER A 333 1.847 -5.398 3.884 1.00 0.70 O ATOM 311 CB SER A 333 4.015 -7.873 4.406 1.00 0.74 C ATOM 312 OG SER A 333 4.387 -9.239 4.280 1.00 1.39 O ATOM 0 H SER A 333 4.215 -8.234 1.952 1.00 0.54 H new ATOM 0 HA SER A 333 1.955 -7.916 3.763 1.00 0.62 H new ATOM 0 HB2 SER A 333 4.883 -7.238 4.232 1.00 0.74 H new ATOM 0 HB3 SER A 333 3.675 -7.677 5.423 1.00 0.74 H new ATOM 0 HG SER A 333 5.098 -9.445 4.922 1.00 1.39 H new ATOM 318 N TRP A 334 3.671 -5.370 2.573 1.00 0.67 N ATOM 319 CA TRP A 334 3.739 -3.916 2.483 1.00 0.77 C ATOM 320 C TRP A 334 2.790 -3.396 1.404 1.00 0.76 C ATOM 321 O TRP A 334 2.095 -2.398 1.603 1.00 0.83 O ATOM 322 CB TRP A 334 5.183 -3.506 2.161 1.00 0.89 C ATOM 323 CG TRP A 334 5.399 -2.026 2.039 1.00 1.04 C ATOM 324 CD1 TRP A 334 5.780 -1.171 3.031 1.00 1.68 C ATOM 325 CD2 TRP A 334 5.258 -1.228 0.855 1.00 1.63 C ATOM 326 NE1 TRP A 334 5.883 0.108 2.539 1.00 2.16 N ATOM 327 CE2 TRP A 334 5.565 0.101 1.208 1.00 2.03 C ATOM 328 CE3 TRP A 334 4.904 -1.508 -0.467 1.00 2.43 C ATOM 329 CZ2 TRP A 334 5.528 1.145 0.285 1.00 2.72 C ATOM 330 CZ3 TRP A 334 4.862 -0.472 -1.378 1.00 3.17 C ATOM 331 CH2 TRP A 334 5.175 0.841 -1.001 1.00 3.18 C ATOM 0 H TRP A 334 4.381 -5.855 2.024 1.00 0.67 H new ATOM 0 HA TRP A 334 3.435 -3.482 3.435 1.00 0.77 H new ATOM 0 HB2 TRP A 334 5.839 -3.893 2.941 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.482 -3.982 1.227 1.00 0.89 H new ATOM 0 HD1 TRP A 334 5.973 -1.457 4.054 1.00 1.68 H new ATOM 0 HE1 TRP A 334 6.153 0.930 3.079 1.00 2.16 H new ATOM 0 HE3 TRP A 334 4.667 -2.517 -0.771 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 5.769 2.157 0.575 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 4.583 -0.677 -2.401 1.00 3.17 H new ATOM 0 HH2 TRP A 334 5.137 1.628 -1.740 1.00 3.18 H new ATOM 342 N GLY A 335 2.741 -4.098 0.280 1.00 0.74 N ATOM 343 CA GLY A 335 1.918 -3.673 -0.838 1.00 0.83 C ATOM 344 C GLY A 335 0.440 -3.702 -0.518 1.00 0.76 C ATOM 345 O GLY A 335 -0.341 -2.931 -1.085 1.00 0.80 O ATOM 0 H GLY A 335 3.261 -4.961 0.121 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.203 -2.662 -1.130 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.113 -4.319 -1.694 1.00 0.83 H new ATOM 349 N MET A 336 0.052 -4.588 0.401 1.00 0.70 N ATOM 350 CA MET A 336 -1.348 -4.725 0.791 1.00 0.70 C ATOM 351 C MET A 336 -1.890 -3.420 1.364 1.00 0.61 C ATOM 352 O MET A 336 -3.090 -3.187 1.337 1.00 0.61 O ATOM 353 CB MET A 336 -1.534 -5.847 1.817 1.00 0.80 C ATOM 354 CG MET A 336 -3.000 -6.148 2.129 1.00 0.93 C ATOM 355 SD MET A 336 -3.867 -6.921 0.750 1.00 1.58 S ATOM 356 CE MET A 336 -2.930 -8.436 0.567 1.00 2.31 C ATOM 0 H MET A 336 0.688 -5.220 0.887 1.00 0.70 H new ATOM 0 HA MET A 336 -1.906 -4.977 -0.111 1.00 0.70 H new ATOM 0 HB2 MET A 336 -1.056 -6.753 1.444 1.00 0.80 H new ATOM 0 HB3 MET A 336 -1.023 -5.574 2.740 1.00 0.80 H new ATOM 0 HG2 MET A 336 -3.054 -6.803 2.998 1.00 0.93 H new ATOM 0 HG3 MET A 336 -3.507 -5.221 2.396 1.00 0.93 H new ATOM 0 HE1 MET A 336 -3.532 -9.175 0.038 1.00 2.31 H new ATOM 0 HE2 MET A 336 -2.021 -8.235 -0.000 1.00 2.31 H new ATOM 0 HE3 MET A 336 -2.665 -8.821 1.552 1.00 2.31 H new ATOM 366 N MET A 337 -1.008 -2.566 1.876 1.00 0.61 N ATOM 367 CA MET A 337 -1.435 -1.278 2.415 1.00 0.62 C ATOM 368 C MET A 337 -2.133 -0.457 1.334 1.00 0.56 C ATOM 369 O MET A 337 -3.153 0.184 1.586 1.00 0.59 O ATOM 370 CB MET A 337 -0.248 -0.502 2.989 1.00 0.74 C ATOM 371 CG MET A 337 0.383 -1.173 4.199 1.00 1.19 C ATOM 372 SD MET A 337 -0.775 -1.360 5.574 1.00 2.22 S ATOM 373 CE MET A 337 0.235 -2.269 6.744 1.00 3.15 C ATOM 0 H MET A 337 -0.004 -2.739 1.929 1.00 0.61 H new ATOM 0 HA MET A 337 -2.140 -1.466 3.225 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.508 -0.383 2.213 1.00 0.74 H new ATOM 0 HB3 MET A 337 -0.578 0.498 3.268 1.00 0.74 H new ATOM 0 HG2 MET A 337 0.760 -2.154 3.910 1.00 1.19 H new ATOM 0 HG3 MET A 337 1.241 -0.587 4.529 1.00 1.19 H new ATOM 0 HE1 MET A 337 -0.341 -2.462 7.649 1.00 3.15 H new ATOM 0 HE2 MET A 337 0.542 -3.216 6.301 1.00 3.15 H new ATOM 0 HE3 MET A 337 1.119 -1.682 6.995 1.00 3.15 H new ATOM 383 N GLY A 338 -1.587 -0.499 0.125 1.00 0.60 N ATOM 384 CA GLY A 338 -2.211 0.172 -1.002 1.00 0.66 C ATOM 385 C GLY A 338 -3.344 -0.631 -1.582 1.00 0.57 C ATOM 386 O GLY A 338 -4.336 -0.064 -2.021 1.00 0.58 O ATOM 0 H GLY A 338 -0.720 -0.988 -0.097 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.583 1.146 -0.683 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.464 0.354 -1.774 1.00 0.66 H new ATOM 390 N MET A 339 -3.216 -1.949 -1.572 1.00 0.58 N ATOM 391 CA MET A 339 -4.278 -2.808 -2.085 1.00 0.66 C ATOM 392 C MET A 339 -5.524 -2.642 -1.242 1.00 0.54 C ATOM 393 O MET A 339 -6.634 -2.517 -1.760 1.00 0.62 O ATOM 394 CB MET A 339 -3.870 -4.269 -2.029 1.00 0.85 C ATOM 395 CG MET A 339 -2.569 -4.581 -2.744 1.00 1.24 C ATOM 396 SD MET A 339 -2.128 -6.326 -2.634 1.00 2.05 S ATOM 397 CE MET A 339 -3.556 -7.091 -3.404 1.00 2.55 C ATOM 0 H MET A 339 -2.398 -2.445 -1.219 1.00 0.58 H new ATOM 0 HA MET A 339 -4.468 -2.519 -3.119 1.00 0.66 H new ATOM 0 HB2 MET A 339 -3.778 -4.569 -0.985 1.00 0.85 H new ATOM 0 HB3 MET A 339 -4.665 -4.873 -2.466 1.00 0.85 H new ATOM 0 HG2 MET A 339 -2.656 -4.296 -3.793 1.00 1.24 H new ATOM 0 HG3 MET A 339 -1.768 -3.979 -2.315 1.00 1.24 H new ATOM 0 HE1 MET A 339 -3.297 -8.098 -3.732 1.00 2.55 H new ATOM 0 HE2 MET A 339 -4.373 -7.143 -2.684 1.00 2.55 H new ATOM 0 HE3 MET A 339 -3.867 -6.498 -4.264 1.00 2.55 H new ATOM 407 N LEU A 340 -5.315 -2.611 0.063 1.00 0.46 N ATOM 408 CA LEU A 340 -6.404 -2.501 1.007 1.00 0.58 C ATOM 409 C LEU A 340 -7.057 -1.130 0.867 1.00 0.56 C ATOM 410 O LEU A 340 -8.280 -1.010 0.795 1.00 0.69 O ATOM 411 CB LEU A 340 -5.887 -2.718 2.442 1.00 0.73 C ATOM 412 CG LEU A 340 -6.952 -2.979 3.523 1.00 1.13 C ATOM 413 CD1 LEU A 340 -6.301 -3.596 4.750 1.00 1.60 C ATOM 414 CD2 LEU A 340 -7.671 -1.698 3.919 1.00 1.76 C ATOM 0 H LEU A 340 -4.391 -2.661 0.492 1.00 0.46 H new ATOM 0 HA LEU A 340 -7.148 -3.269 0.797 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -5.197 -3.562 2.432 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -5.312 -1.839 2.734 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.688 -3.667 3.107 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -7.059 -3.778 5.511 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -5.828 -4.539 4.476 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -5.548 -2.914 5.144 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -8.415 -1.920 4.684 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -6.949 -0.982 4.312 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -8.164 -1.273 3.045 1.00 1.76 H new ATOM 426 N ALA A 341 -6.215 -0.099 0.806 1.00 0.52 N ATOM 427 CA ALA A 341 -6.678 1.278 0.698 1.00 0.69 C ATOM 428 C ALA A 341 -7.355 1.535 -0.644 1.00 0.70 C ATOM 429 O ALA A 341 -8.314 2.302 -0.721 1.00 0.88 O ATOM 430 CB ALA A 341 -5.518 2.245 0.895 1.00 0.82 C ATOM 0 H ALA A 341 -5.200 -0.197 0.830 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.416 1.443 1.483 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -5.880 3.270 0.811 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -5.082 2.094 1.882 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.760 2.065 0.132 1.00 0.82 H new ATOM 436 N SER A 342 -6.859 0.897 -1.703 1.00 0.64 N ATOM 437 CA SER A 342 -7.435 1.078 -3.028 1.00 0.84 C ATOM 438 C SER A 342 -8.811 0.417 -3.110 1.00 0.86 C ATOM 439 O SER A 342 -9.772 1.007 -3.612 1.00 1.04 O ATOM 440 CB SER A 342 -6.512 0.516 -4.115 1.00 1.02 C ATOM 441 OG SER A 342 -5.267 1.195 -4.125 1.00 1.61 O ATOM 0 H SER A 342 -6.066 0.256 -1.667 1.00 0.64 H new ATOM 0 HA SER A 342 -7.548 2.149 -3.199 1.00 0.84 H new ATOM 0 HB2 SER A 342 -6.349 -0.548 -3.944 1.00 1.02 H new ATOM 0 HB3 SER A 342 -6.991 0.613 -5.089 1.00 1.02 H new ATOM 0 HG SER A 342 -4.814 1.060 -3.266 1.00 1.61 H new ATOM 447 N GLN A 343 -8.899 -0.808 -2.595 1.00 0.77 N ATOM 448 CA GLN A 343 -10.152 -1.557 -2.582 1.00 0.94 C ATOM 449 C GLN A 343 -11.171 -0.883 -1.666 1.00 1.02 C ATOM 450 O GLN A 343 -12.370 -0.902 -1.952 1.00 1.20 O ATOM 451 CB GLN A 343 -9.899 -3.001 -2.127 1.00 1.05 C ATOM 452 CG GLN A 343 -11.160 -3.849 -2.013 1.00 1.73 C ATOM 453 CD GLN A 343 -11.919 -3.966 -3.324 1.00 2.21 C ATOM 454 OE1 GLN A 343 -11.332 -3.939 -4.405 1.00 2.89 O ATOM 455 NE2 GLN A 343 -13.230 -4.103 -3.237 1.00 2.59 N ATOM 0 H GLN A 343 -8.111 -1.305 -2.179 1.00 0.77 H new ATOM 0 HA GLN A 343 -10.558 -1.573 -3.594 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -9.216 -3.478 -2.830 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -9.398 -2.983 -1.159 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -10.890 -4.846 -1.666 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -11.815 -3.415 -1.258 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -13.681 -4.121 -2.322 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -13.791 -4.191 -4.084 1.00 2.59 H new ATOM 464 N GLN A 344 -10.682 -0.280 -0.577 1.00 1.01 N ATOM 465 CA GLN A 344 -11.535 0.406 0.392 1.00 1.26 C ATOM 466 C GLN A 344 -12.396 -0.597 1.154 1.00 1.63 C ATOM 467 O GLN A 344 -13.344 -1.174 0.614 1.00 2.07 O ATOM 468 CB GLN A 344 -12.390 1.475 -0.296 1.00 1.72 C ATOM 469 CG GLN A 344 -11.572 2.661 -0.782 1.00 1.96 C ATOM 470 CD GLN A 344 -12.310 3.527 -1.780 1.00 2.53 C ATOM 471 OE1 GLN A 344 -13.031 4.450 -1.406 1.00 3.07 O ATOM 472 NE2 GLN A 344 -12.114 3.247 -3.060 1.00 3.10 N ATOM 0 H GLN A 344 -9.689 -0.255 -0.346 1.00 1.01 H new ATOM 0 HA GLN A 344 -10.898 0.913 1.116 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -12.911 1.028 -1.142 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -13.153 1.826 0.399 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -11.284 3.270 0.075 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -10.652 2.297 -1.238 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -11.507 2.471 -3.325 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -12.570 3.807 -3.780 1.00 3.10 H new