USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 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 -154:sc= -0.187 (180deg=-0.966) USER MOD Single : A 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 327 GLN : amide:sc=-0.00531 X(o=-0.0053,f=-0.0053) USER MOD Single : A 331 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 332 SER OG : rot 180:sc= 0.00964 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl -141:sc= -0.281 (180deg=-1.1) USER MOD Single : A 337 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 342 SER OG : rot -79:sc= 1.08 USER MOD Single : A 343 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.11) USER MOD Single : A 344 GLN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 18.874 1.147 -7.136 1.00 4.45 N ATOM 136 CA PRO A 320 18.181 0.509 -6.023 1.00 4.02 C ATOM 137 C PRO A 320 17.852 -0.956 -6.295 1.00 3.55 C ATOM 138 O PRO A 320 16.706 -1.382 -6.145 1.00 3.28 O ATOM 139 CB PRO A 320 16.905 1.340 -5.914 1.00 4.60 C ATOM 140 CG PRO A 320 16.604 1.754 -7.315 1.00 5.20 C ATOM 141 CD PRO A 320 17.930 1.842 -8.036 1.00 5.13 C ATOM 0 HA PRO A 320 18.783 0.486 -5.114 1.00 4.02 H new ATOM 0 HB2 PRO A 320 16.088 0.757 -5.489 1.00 4.60 H new ATOM 0 HB3 PRO A 320 17.050 2.205 -5.267 1.00 4.60 H new ATOM 0 HG2 PRO A 320 15.947 1.032 -7.799 1.00 5.20 H new ATOM 0 HG3 PRO A 320 16.089 2.715 -7.333 1.00 5.20 H new ATOM 0 HD2 PRO A 320 17.885 1.363 -9.014 1.00 5.13 H new ATOM 0 HD3 PRO A 320 18.226 2.878 -8.202 1.00 5.13 H new ATOM 149 N ALA A 321 18.866 -1.726 -6.668 1.00 3.54 N ATOM 150 CA ALA A 321 18.686 -3.138 -6.974 1.00 3.23 C ATOM 151 C ALA A 321 18.179 -3.901 -5.756 1.00 2.87 C ATOM 152 O ALA A 321 17.267 -4.727 -5.858 1.00 2.56 O ATOM 153 CB ALA A 321 19.993 -3.735 -7.472 1.00 3.49 C ATOM 0 H ALA A 321 19.825 -1.394 -6.766 1.00 3.54 H new ATOM 0 HA ALA A 321 17.936 -3.226 -7.760 1.00 3.23 H new ATOM 0 HB1 ALA A 321 19.848 -4.791 -7.698 1.00 3.49 H new ATOM 0 HB2 ALA A 321 20.312 -3.212 -8.373 1.00 3.49 H new ATOM 0 HB3 ALA A 321 20.757 -3.631 -6.702 1.00 3.49 H new ATOM 159 N MET A 322 18.754 -3.603 -4.597 1.00 3.00 N ATOM 160 CA MET A 322 18.348 -4.257 -3.359 1.00 2.79 C ATOM 161 C MET A 322 17.011 -3.704 -2.869 1.00 2.47 C ATOM 162 O MET A 322 16.192 -4.439 -2.323 1.00 2.15 O ATOM 163 CB MET A 322 19.414 -4.090 -2.269 1.00 3.15 C ATOM 164 CG MET A 322 19.631 -2.652 -1.824 1.00 3.58 C ATOM 165 SD MET A 322 20.737 -2.519 -0.409 1.00 4.04 S ATOM 166 CE MET A 322 19.820 -3.444 0.819 1.00 5.05 C ATOM 0 H MET A 322 19.500 -2.916 -4.489 1.00 3.00 H new ATOM 0 HA MET A 322 18.234 -5.320 -3.570 1.00 2.79 H new ATOM 0 HB2 MET A 322 19.129 -4.687 -1.403 1.00 3.15 H new ATOM 0 HB3 MET A 322 20.359 -4.491 -2.636 1.00 3.15 H new ATOM 0 HG2 MET A 322 20.040 -2.077 -2.655 1.00 3.58 H new ATOM 0 HG3 MET A 322 18.669 -2.206 -1.571 1.00 3.58 H new ATOM 0 HE1 MET A 322 20.091 -3.094 1.815 1.00 5.05 H new ATOM 0 HE2 MET A 322 18.751 -3.298 0.661 1.00 5.05 H new ATOM 0 HE3 MET A 322 20.058 -4.504 0.729 1.00 5.05 H new ATOM 176 N MET A 323 16.794 -2.411 -3.080 1.00 2.62 N ATOM 177 CA MET A 323 15.564 -1.762 -2.633 1.00 2.46 C ATOM 178 C MET A 323 14.366 -2.294 -3.409 1.00 2.10 C ATOM 179 O MET A 323 13.284 -2.470 -2.859 1.00 1.85 O ATOM 180 CB MET A 323 15.665 -0.244 -2.791 1.00 2.84 C ATOM 181 CG MET A 323 16.760 0.387 -1.942 1.00 3.05 C ATOM 182 SD MET A 323 16.593 0.001 -0.188 1.00 3.43 S ATOM 183 CE MET A 323 18.001 0.878 0.489 1.00 3.62 C ATOM 0 H MET A 323 17.450 -1.792 -3.556 1.00 2.62 H new ATOM 0 HA MET A 323 15.424 -1.991 -1.576 1.00 2.46 H new ATOM 0 HB2 MET A 323 15.848 -0.008 -3.839 1.00 2.84 H new ATOM 0 HB3 MET A 323 14.708 0.205 -2.526 1.00 2.84 H new ATOM 0 HG2 MET A 323 17.732 0.041 -2.295 1.00 3.05 H new ATOM 0 HG3 MET A 323 16.739 1.469 -2.075 1.00 3.05 H new ATOM 0 HE1 MET A 323 18.034 0.735 1.569 1.00 3.62 H new ATOM 0 HE2 MET A 323 18.918 0.492 0.044 1.00 3.62 H new ATOM 0 HE3 MET A 323 17.909 1.941 0.267 1.00 3.62 H new ATOM 193 N ALA A 324 14.579 -2.559 -4.690 1.00 2.17 N ATOM 194 CA ALA A 324 13.540 -3.119 -5.545 1.00 1.99 C ATOM 195 C ALA A 324 13.212 -4.544 -5.117 1.00 1.65 C ATOM 196 O ALA A 324 12.052 -4.954 -5.114 1.00 1.44 O ATOM 197 CB ALA A 324 13.977 -3.086 -7.004 1.00 2.32 C ATOM 0 H ALA A 324 15.467 -2.394 -5.163 1.00 2.17 H new ATOM 0 HA ALA A 324 12.641 -2.512 -5.442 1.00 1.99 H new ATOM 0 HB1 ALA A 324 13.190 -3.508 -7.629 1.00 2.32 H new ATOM 0 HB2 ALA A 324 14.166 -2.055 -7.304 1.00 2.32 H new ATOM 0 HB3 ALA A 324 14.889 -3.671 -7.124 1.00 2.32 H new ATOM 203 N ALA A 325 14.249 -5.291 -4.741 1.00 1.69 N ATOM 204 CA ALA A 325 14.073 -6.644 -4.231 1.00 1.53 C ATOM 205 C ALA A 325 13.294 -6.610 -2.920 1.00 1.28 C ATOM 206 O ALA A 325 12.506 -7.507 -2.627 1.00 1.15 O ATOM 207 CB ALA A 325 15.426 -7.318 -4.041 1.00 1.81 C ATOM 0 H ALA A 325 15.219 -4.979 -4.781 1.00 1.69 H new ATOM 0 HA ALA A 325 13.503 -7.226 -4.956 1.00 1.53 H new ATOM 0 HB1 ALA A 325 15.279 -8.328 -3.659 1.00 1.81 H new ATOM 0 HB2 ALA A 325 15.947 -7.364 -4.997 1.00 1.81 H new ATOM 0 HB3 ALA A 325 16.021 -6.745 -3.330 1.00 1.81 H new ATOM 213 N ALA A 326 13.518 -5.556 -2.143 1.00 1.36 N ATOM 214 CA ALA A 326 12.796 -5.332 -0.913 1.00 1.30 C ATOM 215 C ALA A 326 11.325 -5.119 -1.220 1.00 1.05 C ATOM 216 O ALA A 326 10.477 -5.756 -0.625 1.00 0.93 O ATOM 217 CB ALA A 326 13.384 -4.129 -0.194 1.00 1.68 C ATOM 0 H ALA A 326 14.208 -4.836 -2.356 1.00 1.36 H new ATOM 0 HA ALA A 326 12.888 -6.202 -0.262 1.00 1.30 H new ATOM 0 HB1 ALA A 326 12.840 -3.959 0.735 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.434 -4.316 0.030 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.300 -3.248 -0.830 1.00 1.68 H new ATOM 223 N GLN A 327 11.037 -4.249 -2.183 1.00 1.11 N ATOM 224 CA GLN A 327 9.657 -3.965 -2.594 1.00 1.11 C ATOM 225 C GLN A 327 8.945 -5.234 -3.028 1.00 0.86 C ATOM 226 O GLN A 327 7.829 -5.514 -2.594 1.00 0.84 O ATOM 227 CB GLN A 327 9.649 -3.007 -3.771 1.00 1.38 C ATOM 228 CG GLN A 327 10.420 -1.719 -3.527 1.00 1.63 C ATOM 229 CD GLN A 327 9.843 -0.881 -2.399 1.00 1.81 C ATOM 230 OE1 GLN A 327 10.203 -1.047 -1.236 1.00 2.56 O ATOM 231 NE2 GLN A 327 8.956 0.041 -2.740 1.00 1.90 N ATOM 0 H GLN A 327 11.742 -3.723 -2.699 1.00 1.11 H new ATOM 0 HA GLN A 327 9.145 -3.528 -1.736 1.00 1.11 H new ATOM 0 HB2 GLN A 327 10.071 -3.512 -4.640 1.00 1.38 H new ATOM 0 HB3 GLN A 327 8.617 -2.759 -4.017 1.00 1.38 H new ATOM 0 HG2 GLN A 327 11.457 -1.962 -3.296 1.00 1.63 H new ATOM 0 HG3 GLN A 327 10.427 -1.128 -4.443 1.00 1.63 H new ATOM 0 HE21 GLN A 327 8.682 0.149 -3.717 1.00 1.90 H new ATOM 0 HE22 GLN A 327 8.547 0.644 -2.026 1.00 1.90 H new ATOM 240 N ALA A 328 9.610 -5.995 -3.891 1.00 0.82 N ATOM 241 CA ALA A 328 9.052 -7.232 -4.419 1.00 0.84 C ATOM 242 C ALA A 328 8.758 -8.203 -3.309 1.00 0.70 C ATOM 243 O ALA A 328 7.721 -8.867 -3.294 1.00 0.80 O ATOM 244 CB ALA A 328 10.023 -7.905 -5.366 1.00 0.98 C ATOM 0 H ALA A 328 10.542 -5.773 -4.241 1.00 0.82 H new ATOM 0 HA ALA A 328 8.135 -6.966 -4.945 1.00 0.84 H new ATOM 0 HB1 ALA A 328 9.581 -8.826 -5.746 1.00 0.98 H new ATOM 0 HB2 ALA A 328 10.241 -7.237 -6.199 1.00 0.98 H new ATOM 0 HB3 ALA A 328 10.947 -8.137 -4.836 1.00 0.98 H new ATOM 250 N ALA A 329 9.695 -8.296 -2.391 1.00 0.61 N ATOM 251 CA ALA A 329 9.624 -9.299 -1.374 1.00 0.69 C ATOM 252 C ALA A 329 8.688 -8.867 -0.255 1.00 0.55 C ATOM 253 O ALA A 329 7.931 -9.661 0.297 1.00 0.63 O ATOM 254 CB ALA A 329 11.007 -9.624 -0.830 1.00 0.92 C ATOM 0 H ALA A 329 10.511 -7.686 -2.335 1.00 0.61 H new ATOM 0 HA ALA A 329 9.220 -10.206 -1.823 1.00 0.69 H new ATOM 0 HB1 ALA A 329 10.924 -10.389 -0.058 1.00 0.92 H new ATOM 0 HB2 ALA A 329 11.639 -9.991 -1.639 1.00 0.92 H new ATOM 0 HB3 ALA A 329 11.450 -8.725 -0.403 1.00 0.92 H new ATOM 260 N LEU A 330 8.766 -7.584 0.065 1.00 0.46 N ATOM 261 CA LEU A 330 7.948 -6.969 1.099 1.00 0.45 C ATOM 262 C LEU A 330 6.502 -6.854 0.631 1.00 0.41 C ATOM 263 O LEU A 330 5.606 -6.527 1.415 1.00 0.46 O ATOM 264 CB LEU A 330 8.502 -5.576 1.424 1.00 0.59 C ATOM 265 CG LEU A 330 8.183 -5.055 2.826 1.00 0.93 C ATOM 266 CD1 LEU A 330 8.768 -5.974 3.885 1.00 1.52 C ATOM 267 CD2 LEU A 330 8.710 -3.639 2.997 1.00 1.59 C ATOM 0 H LEU A 330 9.406 -6.934 -0.391 1.00 0.46 H new ATOM 0 HA LEU A 330 7.976 -7.591 1.993 1.00 0.45 H new ATOM 0 HB2 LEU A 330 9.585 -5.596 1.300 1.00 0.59 H new ATOM 0 HB3 LEU A 330 8.110 -4.868 0.694 1.00 0.59 H new ATOM 0 HG LEU A 330 7.100 -5.039 2.950 1.00 0.93 H new ATOM 0 HD11 LEU A 330 8.530 -5.586 4.875 1.00 1.52 H new ATOM 0 HD12 LEU A 330 8.344 -6.972 3.775 1.00 1.52 H new ATOM 0 HD13 LEU A 330 9.850 -6.024 3.765 1.00 1.52 H new ATOM 0 HD21 LEU A 330 8.475 -3.282 4.000 1.00 1.59 H new ATOM 0 HD22 LEU A 330 9.790 -3.633 2.853 1.00 1.59 H new ATOM 0 HD23 LEU A 330 8.243 -2.985 2.261 1.00 1.59 H new ATOM 279 N GLN A 331 6.292 -7.117 -0.661 1.00 0.46 N ATOM 280 CA GLN A 331 4.986 -6.996 -1.301 1.00 0.59 C ATOM 281 C GLN A 331 3.897 -7.763 -0.540 1.00 0.59 C ATOM 282 O GLN A 331 2.726 -7.386 -0.572 1.00 0.70 O ATOM 283 CB GLN A 331 5.066 -7.489 -2.746 1.00 0.77 C ATOM 284 CG GLN A 331 3.780 -7.311 -3.538 1.00 1.46 C ATOM 285 CD GLN A 331 3.926 -7.752 -4.979 1.00 1.83 C ATOM 286 OE1 GLN A 331 4.278 -6.959 -5.854 1.00 2.27 O ATOM 287 NE2 GLN A 331 3.667 -9.023 -5.237 1.00 2.41 N ATOM 0 H GLN A 331 7.031 -7.422 -1.295 1.00 0.46 H new ATOM 0 HA GLN A 331 4.710 -5.942 -1.289 1.00 0.59 H new ATOM 0 HB2 GLN A 331 5.870 -6.957 -3.255 1.00 0.77 H new ATOM 0 HB3 GLN A 331 5.334 -8.545 -2.743 1.00 0.77 H new ATOM 0 HG2 GLN A 331 2.982 -7.883 -3.064 1.00 1.46 H new ATOM 0 HG3 GLN A 331 3.481 -6.263 -3.510 1.00 1.46 H new ATOM 0 HE21 GLN A 331 3.378 -9.648 -4.484 1.00 2.41 H new ATOM 0 HE22 GLN A 331 3.756 -9.379 -6.189 1.00 2.41 H new ATOM 296 N SER A 332 4.288 -8.831 0.142 1.00 0.53 N ATOM 297 CA SER A 332 3.353 -9.632 0.926 1.00 0.59 C ATOM 298 C SER A 332 2.675 -8.788 2.009 1.00 0.58 C ATOM 299 O SER A 332 1.453 -8.812 2.161 1.00 0.67 O ATOM 300 CB SER A 332 4.094 -10.811 1.563 1.00 0.63 C ATOM 301 OG SER A 332 5.313 -10.385 2.156 1.00 1.46 O ATOM 0 H SER A 332 5.251 -9.165 0.169 1.00 0.53 H new ATOM 0 HA SER A 332 2.577 -10.008 0.259 1.00 0.59 H new ATOM 0 HB2 SER A 332 3.461 -11.278 2.318 1.00 0.63 H new ATOM 0 HB3 SER A 332 4.299 -11.568 0.806 1.00 0.63 H new ATOM 0 HG SER A 332 5.768 -11.155 2.558 1.00 1.46 H new ATOM 307 N SER A 333 3.478 -8.033 2.746 1.00 0.54 N ATOM 308 CA SER A 333 2.979 -7.231 3.853 1.00 0.62 C ATOM 309 C SER A 333 2.548 -5.846 3.372 1.00 0.65 C ATOM 310 O SER A 333 1.465 -5.366 3.706 1.00 0.70 O ATOM 311 CB SER A 333 4.054 -7.105 4.937 1.00 0.74 C ATOM 312 OG SER A 333 3.559 -6.423 6.072 1.00 1.39 O ATOM 0 H SER A 333 4.484 -7.960 2.595 1.00 0.54 H new ATOM 0 HA SER A 333 2.107 -7.731 4.274 1.00 0.62 H new ATOM 0 HB2 SER A 333 4.399 -8.097 5.228 1.00 0.74 H new ATOM 0 HB3 SER A 333 4.917 -6.572 4.537 1.00 0.74 H new ATOM 0 HG SER A 333 4.265 -6.358 6.748 1.00 1.39 H new ATOM 318 N TRP A 334 3.390 -5.224 2.561 1.00 0.67 N ATOM 319 CA TRP A 334 3.198 -3.832 2.169 1.00 0.77 C ATOM 320 C TRP A 334 2.276 -3.715 0.955 1.00 0.76 C ATOM 321 O TRP A 334 1.540 -2.735 0.815 1.00 0.83 O ATOM 322 CB TRP A 334 4.566 -3.196 1.877 1.00 0.89 C ATOM 323 CG TRP A 334 4.496 -1.867 1.191 1.00 1.04 C ATOM 324 CD1 TRP A 334 4.849 -1.603 -0.099 1.00 1.68 C ATOM 325 CD2 TRP A 334 4.054 -0.622 1.752 1.00 1.63 C ATOM 326 NE1 TRP A 334 4.648 -0.275 -0.381 1.00 2.16 N ATOM 327 CE2 TRP A 334 4.163 0.350 0.739 1.00 2.03 C ATOM 328 CE3 TRP A 334 3.573 -0.233 3.009 1.00 2.43 C ATOM 329 CZ2 TRP A 334 3.810 1.682 0.942 1.00 2.72 C ATOM 330 CZ3 TRP A 334 3.227 1.092 3.208 1.00 3.17 C ATOM 331 CH2 TRP A 334 3.346 2.034 2.181 1.00 3.18 C ATOM 0 H TRP A 334 4.218 -5.662 2.158 1.00 0.67 H new ATOM 0 HA TRP A 334 2.717 -3.300 2.990 1.00 0.77 H new ATOM 0 HB2 TRP A 334 5.106 -3.078 2.816 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.147 -3.880 1.259 1.00 0.89 H new ATOM 0 HD1 TRP A 334 5.231 -2.333 -0.797 1.00 1.68 H new ATOM 0 HE1 TRP A 334 4.830 0.174 -1.278 1.00 2.16 H new ATOM 0 HE3 TRP A 334 3.474 -0.953 3.807 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 3.899 2.411 0.150 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 2.858 1.404 4.174 1.00 3.17 H new ATOM 0 HH2 TRP A 334 3.066 3.060 2.369 1.00 3.18 H new ATOM 342 N GLY A 335 2.288 -4.730 0.106 1.00 0.74 N ATOM 343 CA GLY A 335 1.478 -4.701 -1.096 1.00 0.83 C ATOM 344 C GLY A 335 -0.006 -4.662 -0.792 1.00 0.76 C ATOM 345 O GLY A 335 -0.746 -3.880 -1.394 1.00 0.80 O ATOM 0 H GLY A 335 2.845 -5.576 0.227 1.00 0.74 H new ATOM 0 HA2 GLY A 335 1.747 -3.828 -1.691 1.00 0.83 H new ATOM 0 HA3 GLY A 335 1.699 -5.580 -1.701 1.00 0.83 H new ATOM 349 N MET A 336 -0.442 -5.481 0.164 1.00 0.70 N ATOM 350 CA MET A 336 -1.852 -5.510 0.542 1.00 0.70 C ATOM 351 C MET A 336 -2.261 -4.213 1.226 1.00 0.61 C ATOM 352 O MET A 336 -3.412 -3.812 1.142 1.00 0.61 O ATOM 353 CB MET A 336 -2.184 -6.710 1.439 1.00 0.80 C ATOM 354 CG MET A 336 -3.620 -6.695 1.960 1.00 0.93 C ATOM 355 SD MET A 336 -4.095 -8.237 2.764 1.00 1.58 S ATOM 356 CE MET A 336 -3.891 -9.400 1.417 1.00 2.31 C ATOM 0 H MET A 336 0.153 -6.125 0.685 1.00 0.70 H new ATOM 0 HA MET A 336 -2.424 -5.617 -0.380 1.00 0.70 H new ATOM 0 HB2 MET A 336 -2.017 -7.630 0.879 1.00 0.80 H new ATOM 0 HB3 MET A 336 -1.498 -6.723 2.286 1.00 0.80 H new ATOM 0 HG2 MET A 336 -3.736 -5.873 2.666 1.00 0.93 H new ATOM 0 HG3 MET A 336 -4.299 -6.500 1.130 1.00 0.93 H new ATOM 0 HE1 MET A 336 -4.696 -10.134 1.445 1.00 2.31 H new ATOM 0 HE2 MET A 336 -3.921 -8.866 0.467 1.00 2.31 H new ATOM 0 HE3 MET A 336 -2.932 -9.908 1.517 1.00 2.31 H new ATOM 366 N MET A 337 -1.319 -3.546 1.883 1.00 0.61 N ATOM 367 CA MET A 337 -1.613 -2.269 2.529 1.00 0.62 C ATOM 368 C MET A 337 -2.147 -1.275 1.504 1.00 0.56 C ATOM 369 O MET A 337 -3.174 -0.630 1.719 1.00 0.59 O ATOM 370 CB MET A 337 -0.371 -1.700 3.215 1.00 0.74 C ATOM 371 CG MET A 337 0.132 -2.554 4.368 1.00 1.19 C ATOM 372 SD MET A 337 -1.119 -2.813 5.643 1.00 2.22 S ATOM 373 CE MET A 337 -0.198 -3.812 6.811 1.00 3.15 C ATOM 0 H MET A 337 -0.355 -3.863 1.983 1.00 0.61 H new ATOM 0 HA MET A 337 -2.373 -2.441 3.291 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.425 -1.594 2.478 1.00 0.74 H new ATOM 0 HB3 MET A 337 -0.597 -0.700 3.586 1.00 0.74 H new ATOM 0 HG2 MET A 337 0.458 -3.520 3.983 1.00 1.19 H new ATOM 0 HG3 MET A 337 1.005 -2.077 4.813 1.00 1.19 H new ATOM 0 HE1 MET A 337 -0.835 -4.057 7.661 1.00 3.15 H new ATOM 0 HE2 MET A 337 0.129 -4.731 6.325 1.00 3.15 H new ATOM 0 HE3 MET A 337 0.673 -3.256 7.158 1.00 3.15 H new ATOM 383 N GLY A 338 -1.454 -1.182 0.377 1.00 0.60 N ATOM 384 CA GLY A 338 -1.909 -0.340 -0.712 1.00 0.66 C ATOM 385 C GLY A 338 -3.174 -0.865 -1.343 1.00 0.57 C ATOM 386 O GLY A 338 -4.101 -0.102 -1.558 1.00 0.58 O ATOM 0 H GLY A 338 -0.581 -1.677 0.197 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.081 0.670 -0.341 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.127 -0.273 -1.469 1.00 0.66 H new ATOM 390 N MET A 339 -3.238 -2.168 -1.610 1.00 0.58 N ATOM 391 CA MET A 339 -4.421 -2.750 -2.245 1.00 0.66 C ATOM 392 C MET A 339 -5.646 -2.534 -1.383 1.00 0.54 C ATOM 393 O MET A 339 -6.710 -2.164 -1.872 1.00 0.62 O ATOM 394 CB MET A 339 -4.255 -4.250 -2.444 1.00 0.85 C ATOM 395 CG MET A 339 -3.056 -4.647 -3.288 1.00 1.24 C ATOM 396 SD MET A 339 -2.870 -6.436 -3.421 1.00 2.05 S ATOM 397 CE MET A 339 -1.414 -6.548 -4.456 1.00 2.55 C ATOM 0 H MET A 339 -2.495 -2.835 -1.400 1.00 0.58 H new ATOM 0 HA MET A 339 -4.540 -2.258 -3.210 1.00 0.66 H new ATOM 0 HB2 MET A 339 -4.168 -4.725 -1.467 1.00 0.85 H new ATOM 0 HB3 MET A 339 -5.158 -4.643 -2.911 1.00 0.85 H new ATOM 0 HG2 MET A 339 -3.160 -4.220 -4.286 1.00 1.24 H new ATOM 0 HG3 MET A 339 -2.152 -4.222 -2.852 1.00 1.24 H new ATOM 0 HE1 MET A 339 -1.171 -7.596 -4.629 1.00 2.55 H new ATOM 0 HE2 MET A 339 -1.607 -6.058 -5.410 1.00 2.55 H new ATOM 0 HE3 MET A 339 -0.576 -6.058 -3.960 1.00 2.55 H new ATOM 407 N LEU A 340 -5.472 -2.742 -0.088 1.00 0.46 N ATOM 408 CA LEU A 340 -6.574 -2.677 0.842 1.00 0.58 C ATOM 409 C LEU A 340 -7.129 -1.256 0.893 1.00 0.56 C ATOM 410 O LEU A 340 -8.342 -1.033 0.830 1.00 0.69 O ATOM 411 CB LEU A 340 -6.114 -3.104 2.239 1.00 0.73 C ATOM 412 CG LEU A 340 -7.230 -3.356 3.254 1.00 1.13 C ATOM 413 CD1 LEU A 340 -8.014 -4.606 2.884 1.00 1.60 C ATOM 414 CD2 LEU A 340 -6.651 -3.478 4.656 1.00 1.76 C ATOM 0 H LEU A 340 -4.571 -2.958 0.339 1.00 0.46 H new ATOM 0 HA LEU A 340 -7.357 -3.356 0.505 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -5.521 -4.014 2.144 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -5.454 -2.333 2.636 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.914 -2.508 3.237 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -8.804 -4.770 3.617 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -8.456 -4.479 1.896 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -7.344 -5.466 2.874 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -7.457 -3.657 5.368 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -5.947 -4.310 4.688 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -6.134 -2.555 4.918 1.00 1.76 H new ATOM 426 N ALA A 341 -6.217 -0.299 1.003 1.00 0.52 N ATOM 427 CA ALA A 341 -6.574 1.109 1.082 1.00 0.69 C ATOM 428 C ALA A 341 -7.077 1.644 -0.252 1.00 0.70 C ATOM 429 O ALA A 341 -8.037 2.416 -0.291 1.00 0.88 O ATOM 430 CB ALA A 341 -5.384 1.925 1.563 1.00 0.82 C ATOM 0 H ALA A 341 -5.213 -0.477 1.040 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.389 1.203 1.800 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -5.663 2.977 1.618 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -5.080 1.578 2.551 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.555 1.806 0.865 1.00 0.82 H new ATOM 436 N SER A 342 -6.433 1.239 -1.345 1.00 0.64 N ATOM 437 CA SER A 342 -6.754 1.781 -2.658 1.00 0.84 C ATOM 438 C SER A 342 -8.121 1.290 -3.146 1.00 0.86 C ATOM 439 O SER A 342 -8.845 2.018 -3.826 1.00 1.04 O ATOM 440 CB SER A 342 -5.671 1.427 -3.678 1.00 1.02 C ATOM 441 OG SER A 342 -5.463 0.028 -3.741 1.00 1.61 O ATOM 0 H SER A 342 -5.690 0.541 -1.345 1.00 0.64 H new ATOM 0 HA SER A 342 -6.797 2.866 -2.560 1.00 0.84 H new ATOM 0 HB2 SER A 342 -5.959 1.799 -4.661 1.00 1.02 H new ATOM 0 HB3 SER A 342 -4.739 1.924 -3.409 1.00 1.02 H new ATOM 0 HG SER A 342 -4.909 -0.255 -2.984 1.00 1.61 H new ATOM 447 N GLN A 343 -8.458 0.047 -2.799 1.00 0.77 N ATOM 448 CA GLN A 343 -9.755 -0.529 -3.156 1.00 0.94 C ATOM 449 C GLN A 343 -10.877 0.072 -2.316 1.00 1.02 C ATOM 450 O GLN A 343 -12.055 -0.080 -2.636 1.00 1.20 O ATOM 451 CB GLN A 343 -9.748 -2.049 -2.977 1.00 1.05 C ATOM 452 CG GLN A 343 -9.047 -2.810 -4.090 1.00 1.73 C ATOM 453 CD GLN A 343 -9.772 -2.707 -5.418 1.00 2.21 C ATOM 454 OE1 GLN A 343 -10.665 -3.503 -5.715 1.00 2.89 O ATOM 455 NE2 GLN A 343 -9.374 -1.751 -6.237 1.00 2.59 N ATOM 0 H GLN A 343 -7.851 -0.580 -2.271 1.00 0.77 H new ATOM 0 HA GLN A 343 -9.934 -0.293 -4.205 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -9.265 -2.289 -2.030 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -10.778 -2.399 -2.907 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -8.033 -2.426 -4.204 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -8.961 -3.859 -3.808 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -8.631 -1.112 -5.953 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -9.809 -1.651 -7.154 1.00 2.59 H new ATOM 464 N GLN A 344 -10.485 0.743 -1.233 1.00 1.01 N ATOM 465 CA GLN A 344 -11.422 1.343 -0.285 1.00 1.26 C ATOM 466 C GLN A 344 -12.218 0.269 0.442 1.00 1.63 C ATOM 467 O GLN A 344 -13.431 0.379 0.602 1.00 2.07 O ATOM 468 CB GLN A 344 -12.376 2.329 -0.972 1.00 1.72 C ATOM 469 CG GLN A 344 -11.684 3.544 -1.568 1.00 1.96 C ATOM 470 CD GLN A 344 -12.667 4.540 -2.149 1.00 2.53 C ATOM 471 OE1 GLN A 344 -13.791 4.047 -2.642 1.00 3.07 O flip ATOM 472 NE2 GLN A 344 -12.418 5.745 -2.156 1.00 3.10 N flip ATOM 0 H GLN A 344 -9.505 0.886 -0.988 1.00 1.01 H new ATOM 0 HA GLN A 344 -10.830 1.899 0.442 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -12.915 1.807 -1.762 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -13.118 2.665 -0.248 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -11.087 4.033 -0.798 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -10.995 3.220 -2.348 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -11.540 6.087 -1.766 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -13.090 6.402 -2.552 1.00 3.10 H new