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 167:sc= -0.0293 (180deg=-0.264) USER MOD Single : A 323 MET CE :methyl -161:sc= -0.0957 (180deg=-0.61) USER MOD Single : A 327 GLN : amide:sc=-0.00327 K(o=-0.0033,f=-0.9) USER MOD Single : A 331 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.0041) 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 155:sc= -0.183 (180deg=-0.933) USER MOD Single : A 337 MET CE :methyl -141:sc= -0.223 (180deg=-0.865) USER MOD Single : A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 342 SER OG : rot 180:sc= 0 USER MOD Single : A 343 GLN : amide:sc= -0.896 K(o=-0.9,f=-0.043) USER MOD Single : A 344 GLN : amide:sc= 0.0117 X(o=0.012,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 22.060 -3.847 -2.079 1.00 4.45 N ATOM 136 CA PRO A 320 20.939 -3.338 -2.886 1.00 4.02 C ATOM 137 C PRO A 320 20.116 -4.455 -3.525 1.00 3.55 C ATOM 138 O PRO A 320 18.918 -4.290 -3.764 1.00 3.28 O ATOM 139 CB PRO A 320 21.612 -2.484 -3.970 1.00 4.60 C ATOM 140 CG PRO A 320 23.052 -2.864 -3.938 1.00 5.20 C ATOM 141 CD PRO A 320 23.335 -3.261 -2.520 1.00 5.13 C ATOM 0 HA PRO A 320 20.232 -2.781 -2.270 1.00 4.02 H new ATOM 0 HB2 PRO A 320 21.176 -2.679 -4.950 1.00 4.60 H new ATOM 0 HB3 PRO A 320 21.482 -1.421 -3.769 1.00 4.60 H new ATOM 0 HG2 PRO A 320 23.255 -3.687 -4.623 1.00 5.20 H new ATOM 0 HG3 PRO A 320 23.684 -2.031 -4.245 1.00 5.20 H new ATOM 0 HD2 PRO A 320 24.152 -3.980 -2.458 1.00 5.13 H new ATOM 0 HD3 PRO A 320 23.617 -2.403 -1.910 1.00 5.13 H new ATOM 149 N ALA A 321 20.759 -5.591 -3.786 1.00 3.54 N ATOM 150 CA ALA A 321 20.067 -6.752 -4.338 1.00 3.23 C ATOM 151 C ALA A 321 19.062 -7.293 -3.332 1.00 2.87 C ATOM 152 O ALA A 321 17.930 -7.631 -3.686 1.00 2.56 O ATOM 153 CB ALA A 321 21.062 -7.833 -4.732 1.00 3.49 C ATOM 0 H ALA A 321 21.756 -5.732 -3.624 1.00 3.54 H new ATOM 0 HA ALA A 321 19.530 -6.441 -5.234 1.00 3.23 H new ATOM 0 HB1 ALA A 321 20.526 -8.689 -5.141 1.00 3.49 H new ATOM 0 HB2 ALA A 321 21.747 -7.441 -5.484 1.00 3.49 H new ATOM 0 HB3 ALA A 321 21.627 -8.145 -3.854 1.00 3.49 H new ATOM 159 N MET A 322 19.480 -7.349 -2.070 1.00 3.00 N ATOM 160 CA MET A 322 18.604 -7.773 -0.987 1.00 2.79 C ATOM 161 C MET A 322 17.471 -6.773 -0.805 1.00 2.47 C ATOM 162 O MET A 322 16.321 -7.160 -0.646 1.00 2.15 O ATOM 163 CB MET A 322 19.393 -7.925 0.319 1.00 3.15 C ATOM 164 CG MET A 322 18.518 -8.159 1.545 1.00 3.58 C ATOM 165 SD MET A 322 17.427 -9.588 1.378 1.00 4.04 S ATOM 166 CE MET A 322 18.621 -10.918 1.251 1.00 5.05 C ATOM 0 H MET A 322 20.425 -7.104 -1.774 1.00 3.00 H new ATOM 0 HA MET A 322 18.179 -8.743 -1.247 1.00 2.79 H new ATOM 0 HB2 MET A 322 20.089 -8.758 0.217 1.00 3.15 H new ATOM 0 HB3 MET A 322 19.991 -7.028 0.477 1.00 3.15 H new ATOM 0 HG2 MET A 322 19.156 -8.297 2.418 1.00 3.58 H new ATOM 0 HG3 MET A 322 17.915 -7.269 1.728 1.00 3.58 H new ATOM 0 HE1 MET A 322 18.114 -11.875 1.375 1.00 5.05 H new ATOM 0 HE2 MET A 322 19.100 -10.885 0.272 1.00 5.05 H new ATOM 0 HE3 MET A 322 19.376 -10.804 2.029 1.00 5.05 H new ATOM 176 N MET A 323 17.804 -5.488 -0.858 1.00 2.62 N ATOM 177 CA MET A 323 16.809 -4.425 -0.706 1.00 2.46 C ATOM 178 C MET A 323 15.734 -4.523 -1.784 1.00 2.10 C ATOM 179 O MET A 323 14.550 -4.316 -1.520 1.00 1.85 O ATOM 180 CB MET A 323 17.478 -3.050 -0.768 1.00 2.84 C ATOM 181 CG MET A 323 18.398 -2.762 0.407 1.00 3.05 C ATOM 182 SD MET A 323 17.527 -2.723 1.987 1.00 3.43 S ATOM 183 CE MET A 323 16.406 -1.348 1.726 1.00 3.62 C ATOM 0 H MET A 323 18.756 -5.154 -1.005 1.00 2.62 H new ATOM 0 HA MET A 323 16.337 -4.549 0.269 1.00 2.46 H new ATOM 0 HB2 MET A 323 18.051 -2.976 -1.692 1.00 2.84 H new ATOM 0 HB3 MET A 323 16.706 -2.282 -0.809 1.00 2.84 H new ATOM 0 HG2 MET A 323 19.178 -3.523 0.446 1.00 3.05 H new ATOM 0 HG3 MET A 323 18.894 -1.805 0.248 1.00 3.05 H new ATOM 0 HE1 MET A 323 16.049 -0.982 2.689 1.00 3.62 H new ATOM 0 HE2 MET A 323 16.929 -0.546 1.204 1.00 3.62 H new ATOM 0 HE3 MET A 323 15.558 -1.679 1.126 1.00 3.62 H new ATOM 193 N ALA A 324 16.160 -4.861 -2.992 1.00 2.17 N ATOM 194 CA ALA A 324 15.250 -4.982 -4.125 1.00 1.99 C ATOM 195 C ALA A 324 14.372 -6.216 -3.981 1.00 1.65 C ATOM 196 O ALA A 324 13.153 -6.150 -4.154 1.00 1.44 O ATOM 197 CB ALA A 324 16.031 -5.038 -5.429 1.00 2.32 C ATOM 0 H ALA A 324 17.136 -5.058 -3.215 1.00 2.17 H new ATOM 0 HA ALA A 324 14.606 -4.103 -4.141 1.00 1.99 H new ATOM 0 HB1 ALA A 324 15.337 -5.128 -6.265 1.00 2.32 H new ATOM 0 HB2 ALA A 324 16.618 -4.126 -5.541 1.00 2.32 H new ATOM 0 HB3 ALA A 324 16.698 -5.900 -5.417 1.00 2.32 H new ATOM 203 N ALA A 325 14.999 -7.337 -3.647 1.00 1.69 N ATOM 204 CA ALA A 325 14.285 -8.587 -3.442 1.00 1.53 C ATOM 205 C ALA A 325 13.322 -8.461 -2.267 1.00 1.28 C ATOM 206 O ALA A 325 12.242 -9.049 -2.274 1.00 1.15 O ATOM 207 CB ALA A 325 15.265 -9.727 -3.206 1.00 1.81 C ATOM 0 H ALA A 325 16.008 -7.404 -3.512 1.00 1.69 H new ATOM 0 HA ALA A 325 13.709 -8.808 -4.340 1.00 1.53 H new ATOM 0 HB1 ALA A 325 14.714 -10.655 -3.054 1.00 1.81 H new ATOM 0 HB2 ALA A 325 15.918 -9.830 -4.072 1.00 1.81 H new ATOM 0 HB3 ALA A 325 15.866 -9.513 -2.322 1.00 1.81 H new ATOM 213 N ALA A 326 13.718 -7.676 -1.271 1.00 1.36 N ATOM 214 CA ALA A 326 12.915 -7.441 -0.095 1.00 1.30 C ATOM 215 C ALA A 326 11.681 -6.647 -0.463 1.00 1.05 C ATOM 216 O ALA A 326 10.583 -7.015 -0.098 1.00 0.93 O ATOM 217 CB ALA A 326 13.734 -6.702 0.953 1.00 1.68 C ATOM 0 H ALA A 326 14.612 -7.186 -1.265 1.00 1.36 H new ATOM 0 HA ALA A 326 12.600 -8.398 0.322 1.00 1.30 H new ATOM 0 HB1 ALA A 326 13.121 -6.528 1.838 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.603 -7.302 1.225 1.00 1.68 H new ATOM 0 HB3 ALA A 326 14.066 -5.746 0.548 1.00 1.68 H new ATOM 223 N GLN A 327 11.880 -5.570 -1.210 1.00 1.11 N ATOM 224 CA GLN A 327 10.781 -4.709 -1.633 1.00 1.11 C ATOM 225 C GLN A 327 9.727 -5.510 -2.373 1.00 0.86 C ATOM 226 O GLN A 327 8.540 -5.459 -2.047 1.00 0.84 O ATOM 227 CB GLN A 327 11.305 -3.670 -2.601 1.00 1.38 C ATOM 228 CG GLN A 327 10.715 -2.276 -2.423 1.00 1.63 C ATOM 229 CD GLN A 327 9.247 -2.174 -2.800 1.00 1.81 C ATOM 230 OE1 GLN A 327 8.762 -2.882 -3.679 1.00 2.56 O ATOM 231 NE2 GLN A 327 8.530 -1.280 -2.137 1.00 1.90 N ATOM 0 H GLN A 327 12.798 -5.269 -1.538 1.00 1.11 H new ATOM 0 HA GLN A 327 10.351 -4.250 -0.743 1.00 1.11 H new ATOM 0 HB2 GLN A 327 12.388 -3.607 -2.494 1.00 1.38 H new ATOM 0 HB3 GLN A 327 11.104 -4.007 -3.618 1.00 1.38 H new ATOM 0 HG2 GLN A 327 10.834 -1.972 -1.383 1.00 1.63 H new ATOM 0 HG3 GLN A 327 11.285 -1.571 -3.029 1.00 1.63 H new ATOM 0 HE21 GLN A 327 8.968 -0.710 -1.413 1.00 1.90 H new ATOM 0 HE22 GLN A 327 7.540 -1.161 -2.350 1.00 1.90 H new ATOM 240 N ALA A 328 10.192 -6.266 -3.360 1.00 0.82 N ATOM 241 CA ALA A 328 9.317 -7.067 -4.194 1.00 0.84 C ATOM 242 C ALA A 328 8.576 -8.074 -3.362 1.00 0.70 C ATOM 243 O ALA A 328 7.393 -8.317 -3.553 1.00 0.80 O ATOM 244 CB ALA A 328 10.111 -7.819 -5.240 1.00 0.98 C ATOM 0 H ALA A 328 11.181 -6.338 -3.601 1.00 0.82 H new ATOM 0 HA ALA A 328 8.616 -6.387 -4.678 1.00 0.84 H new ATOM 0 HB1 ALA A 328 9.434 -8.413 -5.854 1.00 0.98 H new ATOM 0 HB2 ALA A 328 10.645 -7.109 -5.872 1.00 0.98 H new ATOM 0 HB3 ALA A 328 10.827 -8.478 -4.749 1.00 0.98 H new ATOM 250 N ALA A 329 9.295 -8.663 -2.436 1.00 0.61 N ATOM 251 CA ALA A 329 8.779 -9.790 -1.719 1.00 0.69 C ATOM 252 C ALA A 329 7.868 -9.328 -0.596 1.00 0.55 C ATOM 253 O ALA A 329 6.873 -9.968 -0.252 1.00 0.63 O ATOM 254 CB ALA A 329 9.897 -10.671 -1.187 1.00 0.92 C ATOM 0 H ALA A 329 10.236 -8.377 -2.166 1.00 0.61 H new ATOM 0 HA ALA A 329 8.194 -10.393 -2.414 1.00 0.69 H new ATOM 0 HB1 ALA A 329 9.469 -11.516 -0.648 1.00 0.92 H new ATOM 0 HB2 ALA A 329 10.498 -11.038 -2.019 1.00 0.92 H new ATOM 0 HB3 ALA A 329 10.527 -10.092 -0.512 1.00 0.92 H new ATOM 260 N LEU A 330 8.251 -8.199 -0.035 1.00 0.46 N ATOM 261 CA LEU A 330 7.519 -7.537 1.022 1.00 0.45 C ATOM 262 C LEU A 330 6.200 -6.970 0.508 1.00 0.41 C ATOM 263 O LEU A 330 5.410 -6.435 1.288 1.00 0.46 O ATOM 264 CB LEU A 330 8.383 -6.428 1.629 1.00 0.59 C ATOM 265 CG LEU A 330 9.010 -6.763 2.983 1.00 0.93 C ATOM 266 CD1 LEU A 330 9.923 -5.635 3.436 1.00 1.52 C ATOM 267 CD2 LEU A 330 7.925 -7.021 4.017 1.00 1.59 C ATOM 0 H LEU A 330 9.101 -7.706 -0.309 1.00 0.46 H new ATOM 0 HA LEU A 330 7.283 -8.270 1.793 1.00 0.45 H new ATOM 0 HB2 LEU A 330 9.180 -6.184 0.927 1.00 0.59 H new ATOM 0 HB3 LEU A 330 7.772 -5.532 1.740 1.00 0.59 H new ATOM 0 HG LEU A 330 9.608 -7.668 2.877 1.00 0.93 H new ATOM 0 HD11 LEU A 330 10.362 -5.888 4.401 1.00 1.52 H new ATOM 0 HD12 LEU A 330 10.717 -5.492 2.703 1.00 1.52 H new ATOM 0 HD13 LEU A 330 9.346 -4.715 3.530 1.00 1.52 H new ATOM 0 HD21 LEU A 330 8.385 -7.258 4.976 1.00 1.59 H new ATOM 0 HD22 LEU A 330 7.304 -6.131 4.123 1.00 1.59 H new ATOM 0 HD23 LEU A 330 7.307 -7.859 3.694 1.00 1.59 H new ATOM 279 N GLN A 331 5.987 -7.050 -0.811 1.00 0.46 N ATOM 280 CA GLN A 331 4.768 -6.541 -1.433 1.00 0.59 C ATOM 281 C GLN A 331 3.510 -7.099 -0.751 1.00 0.59 C ATOM 282 O GLN A 331 2.449 -6.485 -0.793 1.00 0.70 O ATOM 283 CB GLN A 331 4.731 -6.846 -2.937 1.00 0.77 C ATOM 284 CG GLN A 331 4.416 -8.296 -3.278 1.00 1.46 C ATOM 285 CD GLN A 331 4.411 -8.554 -4.773 1.00 1.83 C ATOM 286 OE1 GLN A 331 3.671 -9.403 -5.268 1.00 2.27 O ATOM 287 NE2 GLN A 331 5.255 -7.842 -5.503 1.00 2.41 N ATOM 0 H GLN A 331 6.649 -7.465 -1.467 1.00 0.46 H new ATOM 0 HA GLN A 331 4.778 -5.459 -1.303 1.00 0.59 H new ATOM 0 HB2 GLN A 331 3.985 -6.205 -3.407 1.00 0.77 H new ATOM 0 HB3 GLN A 331 5.696 -6.585 -3.372 1.00 0.77 H new ATOM 0 HG2 GLN A 331 5.151 -8.945 -2.803 1.00 1.46 H new ATOM 0 HG3 GLN A 331 3.443 -8.560 -2.864 1.00 1.46 H new ATOM 0 HE21 GLN A 331 5.853 -7.146 -5.057 1.00 2.41 H new ATOM 0 HE22 GLN A 331 5.307 -7.989 -6.511 1.00 2.41 H new ATOM 296 N SER A 332 3.637 -8.267 -0.131 1.00 0.53 N ATOM 297 CA SER A 332 2.549 -8.861 0.638 1.00 0.59 C ATOM 298 C SER A 332 2.131 -7.941 1.788 1.00 0.58 C ATOM 299 O SER A 332 0.946 -7.709 2.021 1.00 0.67 O ATOM 300 CB SER A 332 2.979 -10.225 1.180 1.00 0.63 C ATOM 301 OG SER A 332 4.203 -10.126 1.891 1.00 1.46 O ATOM 0 H SER A 332 4.490 -8.826 -0.147 1.00 0.53 H new ATOM 0 HA SER A 332 1.691 -8.993 -0.021 1.00 0.59 H new ATOM 0 HB2 SER A 332 2.204 -10.620 1.836 1.00 0.63 H new ATOM 0 HB3 SER A 332 3.089 -10.930 0.356 1.00 0.63 H new ATOM 0 HG SER A 332 4.457 -11.010 2.230 1.00 1.46 H new ATOM 307 N SER A 333 3.121 -7.423 2.496 1.00 0.54 N ATOM 308 CA SER A 333 2.893 -6.572 3.652 1.00 0.62 C ATOM 309 C SER A 333 2.695 -5.116 3.226 1.00 0.65 C ATOM 310 O SER A 333 1.765 -4.447 3.673 1.00 0.70 O ATOM 311 CB SER A 333 4.079 -6.695 4.615 1.00 0.74 C ATOM 312 OG SER A 333 3.914 -5.881 5.767 1.00 1.39 O ATOM 0 H SER A 333 4.106 -7.581 2.285 1.00 0.54 H new ATOM 0 HA SER A 333 1.984 -6.897 4.158 1.00 0.62 H new ATOM 0 HB2 SER A 333 4.193 -7.735 4.919 1.00 0.74 H new ATOM 0 HB3 SER A 333 4.996 -6.412 4.099 1.00 0.74 H new ATOM 0 HG SER A 333 4.689 -5.988 6.357 1.00 1.39 H new ATOM 318 N TRP A 334 3.562 -4.636 2.344 1.00 0.67 N ATOM 319 CA TRP A 334 3.535 -3.238 1.935 1.00 0.77 C ATOM 320 C TRP A 334 2.583 -3.011 0.762 1.00 0.76 C ATOM 321 O TRP A 334 1.741 -2.115 0.807 1.00 0.83 O ATOM 322 CB TRP A 334 4.948 -2.775 1.563 1.00 0.89 C ATOM 323 CG TRP A 334 4.969 -1.488 0.799 1.00 1.04 C ATOM 324 CD1 TRP A 334 5.331 -1.322 -0.506 1.00 1.68 C ATOM 325 CD2 TRP A 334 4.594 -0.190 1.278 1.00 1.63 C ATOM 326 NE1 TRP A 334 5.214 -0.004 -0.864 1.00 2.16 N ATOM 327 CE2 TRP A 334 4.762 0.712 0.211 1.00 2.03 C ATOM 328 CE3 TRP A 334 4.134 0.294 2.505 1.00 2.43 C ATOM 329 CZ2 TRP A 334 4.482 2.069 0.331 1.00 2.72 C ATOM 330 CZ3 TRP A 334 3.862 1.643 2.624 1.00 3.17 C ATOM 331 CH2 TRP A 334 4.034 2.515 1.542 1.00 3.18 C ATOM 0 H TRP A 334 4.291 -5.193 1.899 1.00 0.67 H new ATOM 0 HA TRP A 334 3.169 -2.651 2.777 1.00 0.77 H new ATOM 0 HB2 TRP A 334 5.536 -2.658 2.474 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.432 -3.550 0.968 1.00 0.89 H new ATOM 0 HD1 TRP A 334 5.662 -2.114 -1.162 1.00 1.68 H new ATOM 0 HE1 TRP A 334 5.429 0.381 -1.784 1.00 2.16 H new ATOM 0 HE3 TRP A 334 3.994 -0.373 3.343 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 4.614 2.744 -0.501 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 3.510 2.032 3.568 1.00 3.17 H new ATOM 0 HH2 TRP A 334 3.807 3.563 1.668 1.00 3.18 H new ATOM 342 N GLY A 335 2.712 -3.822 -0.279 1.00 0.74 N ATOM 343 CA GLY A 335 1.917 -3.622 -1.476 1.00 0.83 C ATOM 344 C GLY A 335 0.434 -3.803 -1.223 1.00 0.76 C ATOM 345 O GLY A 335 -0.381 -2.998 -1.680 1.00 0.80 O ATOM 0 H GLY A 335 3.353 -4.615 -0.317 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.097 -2.620 -1.865 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.240 -4.324 -2.245 1.00 0.83 H new ATOM 349 N MET A 336 0.084 -4.845 -0.473 1.00 0.70 N ATOM 350 CA MET A 336 -1.316 -5.118 -0.162 1.00 0.70 C ATOM 351 C MET A 336 -1.877 -4.052 0.769 1.00 0.61 C ATOM 352 O MET A 336 -3.076 -3.829 0.799 1.00 0.61 O ATOM 353 CB MET A 336 -1.489 -6.497 0.474 1.00 0.80 C ATOM 354 CG MET A 336 -2.948 -6.899 0.671 1.00 0.93 C ATOM 355 SD MET A 336 -3.804 -7.221 -0.883 1.00 1.58 S ATOM 356 CE MET A 336 -2.843 -8.595 -1.517 1.00 2.31 C ATOM 0 H MET A 336 0.745 -5.510 -0.072 1.00 0.70 H new ATOM 0 HA MET A 336 -1.867 -5.101 -1.102 1.00 0.70 H new ATOM 0 HB2 MET A 336 -0.997 -7.241 -0.152 1.00 0.80 H new ATOM 0 HB3 MET A 336 -0.984 -6.509 1.440 1.00 0.80 H new ATOM 0 HG2 MET A 336 -2.992 -7.791 1.296 1.00 0.93 H new ATOM 0 HG3 MET A 336 -3.468 -6.107 1.209 1.00 0.93 H new ATOM 0 HE1 MET A 336 -3.457 -9.186 -2.197 1.00 2.31 H new ATOM 0 HE2 MET A 336 -1.973 -8.214 -2.052 1.00 2.31 H new ATOM 0 HE3 MET A 336 -2.514 -9.222 -0.688 1.00 2.31 H new ATOM 366 N MET A 337 -1.005 -3.394 1.524 1.00 0.61 N ATOM 367 CA MET A 337 -1.426 -2.307 2.399 1.00 0.62 C ATOM 368 C MET A 337 -2.112 -1.218 1.577 1.00 0.56 C ATOM 369 O MET A 337 -3.174 -0.710 1.950 1.00 0.59 O ATOM 370 CB MET A 337 -0.220 -1.733 3.153 1.00 0.74 C ATOM 371 CG MET A 337 -0.574 -0.656 4.166 1.00 1.19 C ATOM 372 SD MET A 337 0.870 -0.052 5.069 1.00 2.22 S ATOM 373 CE MET A 337 1.443 -1.565 5.841 1.00 3.15 C ATOM 0 H MET A 337 -0.005 -3.594 1.548 1.00 0.61 H new ATOM 0 HA MET A 337 -2.135 -2.694 3.131 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.293 -2.546 3.667 1.00 0.74 H new ATOM 0 HB3 MET A 337 0.483 -1.319 2.430 1.00 0.74 H new ATOM 0 HG2 MET A 337 -1.052 0.178 3.652 1.00 1.19 H new ATOM 0 HG3 MET A 337 -1.301 -1.053 4.874 1.00 1.19 H new ATOM 0 HE1 MET A 337 1.787 -1.350 6.852 1.00 3.15 H new ATOM 0 HE2 MET A 337 0.626 -2.285 5.882 1.00 3.15 H new ATOM 0 HE3 MET A 337 2.265 -1.982 5.259 1.00 3.15 H new ATOM 383 N GLY A 338 -1.508 -0.889 0.438 1.00 0.60 N ATOM 384 CA GLY A 338 -2.110 0.052 -0.485 1.00 0.66 C ATOM 385 C GLY A 338 -3.247 -0.562 -1.260 1.00 0.57 C ATOM 386 O GLY A 338 -4.252 0.093 -1.482 1.00 0.58 O ATOM 0 H GLY A 338 -0.607 -1.261 0.139 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.475 0.918 0.067 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.352 0.413 -1.180 1.00 0.66 H new ATOM 390 N MET A 339 -3.112 -1.829 -1.651 1.00 0.58 N ATOM 391 CA MET A 339 -4.178 -2.511 -2.381 1.00 0.66 C ATOM 392 C MET A 339 -5.432 -2.577 -1.535 1.00 0.54 C ATOM 393 O MET A 339 -6.533 -2.343 -2.021 1.00 0.62 O ATOM 394 CB MET A 339 -3.782 -3.932 -2.737 1.00 0.85 C ATOM 395 CG MET A 339 -2.517 -4.037 -3.570 1.00 1.24 C ATOM 396 SD MET A 339 -2.057 -5.746 -3.909 1.00 2.05 S ATOM 397 CE MET A 339 -0.574 -5.507 -4.879 1.00 2.55 C ATOM 0 H MET A 339 -2.284 -2.398 -1.476 1.00 0.58 H new ATOM 0 HA MET A 339 -4.358 -1.943 -3.293 1.00 0.66 H new ATOM 0 HB2 MET A 339 -3.646 -4.500 -1.817 1.00 0.85 H new ATOM 0 HB3 MET A 339 -4.602 -4.400 -3.282 1.00 0.85 H new ATOM 0 HG2 MET A 339 -2.661 -3.509 -4.512 1.00 1.24 H new ATOM 0 HG3 MET A 339 -1.699 -3.540 -3.048 1.00 1.24 H new ATOM 0 HE1 MET A 339 -0.167 -6.476 -5.167 1.00 2.55 H new ATOM 0 HE2 MET A 339 -0.813 -4.933 -5.774 1.00 2.55 H new ATOM 0 HE3 MET A 339 0.164 -4.965 -4.288 1.00 2.55 H new ATOM 407 N LEU A 340 -5.246 -2.879 -0.260 1.00 0.46 N ATOM 408 CA LEU A 340 -6.351 -3.031 0.656 1.00 0.58 C ATOM 409 C LEU A 340 -7.052 -1.692 0.857 1.00 0.56 C ATOM 410 O LEU A 340 -8.280 -1.599 0.808 1.00 0.69 O ATOM 411 CB LEU A 340 -5.864 -3.577 2.002 1.00 0.73 C ATOM 412 CG LEU A 340 -6.965 -3.871 3.025 1.00 1.13 C ATOM 413 CD1 LEU A 340 -7.908 -4.950 2.509 1.00 1.60 C ATOM 414 CD2 LEU A 340 -6.355 -4.290 4.354 1.00 1.76 C ATOM 0 H LEU A 340 -4.328 -3.024 0.161 1.00 0.46 H new ATOM 0 HA LEU A 340 -7.058 -3.742 0.230 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -5.303 -4.494 1.822 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -5.169 -2.859 2.437 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.542 -2.959 3.178 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -8.682 -5.143 3.252 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -8.371 -4.615 1.581 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -7.347 -5.866 2.324 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -7.150 -4.495 5.071 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -5.754 -5.188 4.211 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -5.723 -3.487 4.734 1.00 1.76 H new ATOM 426 N ALA A 341 -6.251 -0.651 1.065 1.00 0.52 N ATOM 427 CA ALA A 341 -6.773 0.693 1.255 1.00 0.69 C ATOM 428 C ALA A 341 -7.361 1.233 -0.040 1.00 0.70 C ATOM 429 O ALA A 341 -8.381 1.923 -0.027 1.00 0.88 O ATOM 430 CB ALA A 341 -5.680 1.618 1.765 1.00 0.82 C ATOM 0 H ALA A 341 -5.234 -0.716 1.106 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.569 0.648 1.999 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -6.086 2.620 1.902 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -5.303 1.246 2.718 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.866 1.653 1.041 1.00 0.82 H new ATOM 436 N SER A 342 -6.723 0.903 -1.157 1.00 0.64 N ATOM 437 CA SER A 342 -7.171 1.368 -2.456 1.00 0.84 C ATOM 438 C SER A 342 -8.478 0.675 -2.839 1.00 0.86 C ATOM 439 O SER A 342 -9.315 1.243 -3.541 1.00 1.04 O ATOM 440 CB SER A 342 -6.101 1.109 -3.526 1.00 1.02 C ATOM 441 OG SER A 342 -6.422 1.757 -4.746 1.00 1.61 O ATOM 0 H SER A 342 -5.891 0.313 -1.185 1.00 0.64 H new ATOM 0 HA SER A 342 -7.343 2.443 -2.397 1.00 0.84 H new ATOM 0 HB2 SER A 342 -5.134 1.462 -3.168 1.00 1.02 H new ATOM 0 HB3 SER A 342 -6.006 0.036 -3.696 1.00 1.02 H new ATOM 0 HG SER A 342 -5.722 1.575 -5.407 1.00 1.61 H new ATOM 447 N GLN A 343 -8.641 -0.559 -2.363 1.00 0.77 N ATOM 448 CA GLN A 343 -9.859 -1.329 -2.593 1.00 0.94 C ATOM 449 C GLN A 343 -10.998 -0.772 -1.745 1.00 1.02 C ATOM 450 O GLN A 343 -12.172 -0.984 -2.053 1.00 1.20 O ATOM 451 CB GLN A 343 -9.614 -2.807 -2.255 1.00 1.05 C ATOM 452 CG GLN A 343 -10.804 -3.714 -2.527 1.00 1.73 C ATOM 453 CD GLN A 343 -11.204 -3.758 -3.989 1.00 2.21 C ATOM 454 OE1 GLN A 343 -12.379 -3.933 -4.310 1.00 2.89 O ATOM 455 NE2 GLN A 343 -10.238 -3.619 -4.886 1.00 2.59 N ATOM 0 H GLN A 343 -7.937 -1.049 -1.811 1.00 0.77 H new ATOM 0 HA GLN A 343 -10.138 -1.251 -3.644 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -8.760 -3.163 -2.832 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -9.343 -2.887 -1.202 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -10.566 -4.724 -2.192 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -11.654 -3.374 -1.935 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -9.275 -3.475 -4.581 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -10.457 -3.656 -5.881 1.00 2.59 H new ATOM 464 N GLN A 344 -10.630 -0.055 -0.683 1.00 1.01 N ATOM 465 CA GLN A 344 -11.592 0.602 0.193 1.00 1.26 C ATOM 466 C GLN A 344 -12.497 -0.423 0.863 1.00 1.63 C ATOM 467 O GLN A 344 -13.683 -0.521 0.555 1.00 2.07 O ATOM 468 CB GLN A 344 -12.415 1.621 -0.596 1.00 1.72 C ATOM 469 CG GLN A 344 -11.576 2.757 -1.157 1.00 1.96 C ATOM 470 CD GLN A 344 -12.270 3.495 -2.280 1.00 2.53 C ATOM 471 OE1 GLN A 344 -12.998 4.459 -2.054 1.00 3.07 O ATOM 472 NE2 GLN A 344 -12.039 3.050 -3.506 1.00 3.10 N ATOM 0 H GLN A 344 -9.658 0.085 -0.409 1.00 1.01 H new ATOM 0 HA GLN A 344 -11.046 1.130 0.975 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -12.923 1.113 -1.416 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -13.189 2.034 0.051 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -11.341 3.459 -0.357 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -10.629 2.359 -1.520 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -11.428 2.246 -3.650 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -12.472 3.511 -4.306 1.00 3.10 H new