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 180:sc= 0 (180deg=0) USER MOD Single : A 323 MET CE :methyl 160:sc= -0.21 (180deg=-0.941) USER MOD Single : A 327 GLN : amide:sc= 0.324 K(o=0.32,f=-0.9) USER MOD Single : A 331 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 332 SER OG : rot 180:sc= 0.00392 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl -167:sc= -0.0451 (180deg=-0.31) 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 -85:sc= 1.26 USER MOD Single : A 343 GLN :FLIP amide:sc=-0.00701 F(o=-1.1,f=-0.007) USER MOD Single : A 344 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 20.012 1.124 -5.192 1.00 4.45 N ATOM 136 CA PRO A 320 18.828 0.578 -4.509 1.00 4.02 C ATOM 137 C PRO A 320 18.133 -0.547 -5.281 1.00 3.55 C ATOM 138 O PRO A 320 16.906 -0.560 -5.404 1.00 3.28 O ATOM 139 CB PRO A 320 17.901 1.791 -4.388 1.00 4.60 C ATOM 140 CG PRO A 320 18.287 2.675 -5.517 1.00 5.20 C ATOM 141 CD PRO A 320 19.768 2.491 -5.694 1.00 5.13 C ATOM 0 HA PRO A 320 19.100 0.120 -3.558 1.00 4.02 H new ATOM 0 HB2 PRO A 320 16.854 1.497 -4.456 1.00 4.60 H new ATOM 0 HB3 PRO A 320 18.030 2.294 -3.430 1.00 4.60 H new ATOM 0 HG2 PRO A 320 17.748 2.406 -6.426 1.00 5.20 H new ATOM 0 HG3 PRO A 320 18.046 3.715 -5.299 1.00 5.20 H new ATOM 0 HD2 PRO A 320 20.062 2.593 -6.739 1.00 5.13 H new ATOM 0 HD3 PRO A 320 20.334 3.232 -5.130 1.00 5.13 H new ATOM 149 N ALA A 321 18.912 -1.494 -5.783 1.00 3.54 N ATOM 150 CA ALA A 321 18.361 -2.647 -6.471 1.00 3.23 C ATOM 151 C ALA A 321 17.889 -3.682 -5.459 1.00 2.87 C ATOM 152 O ALA A 321 16.862 -4.335 -5.649 1.00 2.56 O ATOM 153 CB ALA A 321 19.389 -3.248 -7.417 1.00 3.49 C ATOM 0 H ALA A 321 19.930 -1.484 -5.725 1.00 3.54 H new ATOM 0 HA ALA A 321 17.505 -2.325 -7.064 1.00 3.23 H new ATOM 0 HB1 ALA A 321 18.957 -4.111 -7.923 1.00 3.49 H new ATOM 0 HB2 ALA A 321 19.682 -2.503 -8.157 1.00 3.49 H new ATOM 0 HB3 ALA A 321 20.266 -3.561 -6.850 1.00 3.49 H new ATOM 159 N MET A 322 18.636 -3.811 -4.367 1.00 3.00 N ATOM 160 CA MET A 322 18.259 -4.713 -3.283 1.00 2.79 C ATOM 161 C MET A 322 16.973 -4.237 -2.626 1.00 2.47 C ATOM 162 O MET A 322 16.120 -5.042 -2.259 1.00 2.15 O ATOM 163 CB MET A 322 19.372 -4.814 -2.241 1.00 3.15 C ATOM 164 CG MET A 322 20.596 -5.574 -2.724 1.00 3.58 C ATOM 165 SD MET A 322 20.233 -7.302 -3.101 1.00 4.04 S ATOM 166 CE MET A 322 21.848 -7.882 -3.622 1.00 5.05 C ATOM 0 H MET A 322 19.506 -3.303 -4.209 1.00 3.00 H new ATOM 0 HA MET A 322 18.098 -5.704 -3.708 1.00 2.79 H new ATOM 0 HB2 MET A 322 19.673 -3.809 -1.946 1.00 3.15 H new ATOM 0 HB3 MET A 322 18.980 -5.304 -1.350 1.00 3.15 H new ATOM 0 HG2 MET A 322 20.994 -5.087 -3.614 1.00 3.58 H new ATOM 0 HG3 MET A 322 21.373 -5.527 -1.961 1.00 3.58 H new ATOM 0 HE1 MET A 322 21.787 -8.937 -3.889 1.00 5.05 H new ATOM 0 HE2 MET A 322 22.179 -7.308 -4.487 1.00 5.05 H new ATOM 0 HE3 MET A 322 22.561 -7.754 -2.807 1.00 5.05 H new ATOM 176 N MET A 323 16.835 -2.920 -2.495 1.00 2.62 N ATOM 177 CA MET A 323 15.615 -2.317 -1.959 1.00 2.46 C ATOM 178 C MET A 323 14.409 -2.689 -2.813 1.00 2.10 C ATOM 179 O MET A 323 13.315 -2.916 -2.298 1.00 1.85 O ATOM 180 CB MET A 323 15.742 -0.793 -1.890 1.00 2.84 C ATOM 181 CG MET A 323 16.752 -0.304 -0.866 1.00 3.05 C ATOM 182 SD MET A 323 16.853 1.496 -0.796 1.00 3.43 S ATOM 183 CE MET A 323 15.159 1.911 -0.384 1.00 3.62 C ATOM 0 H MET A 323 17.556 -2.246 -2.754 1.00 2.62 H new ATOM 0 HA MET A 323 15.471 -2.705 -0.951 1.00 2.46 H new ATOM 0 HB2 MET A 323 16.025 -0.417 -2.873 1.00 2.84 H new ATOM 0 HB3 MET A 323 14.766 -0.367 -1.655 1.00 2.84 H new ATOM 0 HG2 MET A 323 16.481 -0.688 0.118 1.00 3.05 H new ATOM 0 HG3 MET A 323 17.734 -0.710 -1.107 1.00 3.05 H new ATOM 0 HE1 MET A 323 15.123 2.916 0.038 1.00 3.62 H new ATOM 0 HE2 MET A 323 14.546 1.873 -1.284 1.00 3.62 H new ATOM 0 HE3 MET A 323 14.777 1.197 0.346 1.00 3.62 H new ATOM 193 N ALA A 324 14.628 -2.766 -4.116 1.00 2.17 N ATOM 194 CA ALA A 324 13.566 -3.081 -5.063 1.00 1.99 C ATOM 195 C ALA A 324 13.173 -4.551 -4.967 1.00 1.65 C ATOM 196 O ALA A 324 11.991 -4.898 -5.021 1.00 1.44 O ATOM 197 CB ALA A 324 14.004 -2.740 -6.477 1.00 2.32 C ATOM 0 H ALA A 324 15.540 -2.613 -4.547 1.00 2.17 H new ATOM 0 HA ALA A 324 12.693 -2.479 -4.812 1.00 1.99 H new ATOM 0 HB1 ALA A 324 13.201 -2.980 -7.174 1.00 2.32 H new ATOM 0 HB2 ALA A 324 14.233 -1.676 -6.540 1.00 2.32 H new ATOM 0 HB3 ALA A 324 14.892 -3.319 -6.732 1.00 2.32 H new ATOM 203 N ALA A 325 14.173 -5.410 -4.816 1.00 1.69 N ATOM 204 CA ALA A 325 13.939 -6.840 -4.652 1.00 1.53 C ATOM 205 C ALA A 325 13.260 -7.112 -3.313 1.00 1.28 C ATOM 206 O ALA A 325 12.442 -8.022 -3.183 1.00 1.15 O ATOM 207 CB ALA A 325 15.249 -7.607 -4.749 1.00 1.81 C ATOM 0 H ALA A 325 15.157 -5.141 -4.804 1.00 1.69 H new ATOM 0 HA ALA A 325 13.281 -7.180 -5.452 1.00 1.53 H new ATOM 0 HB1 ALA A 325 15.057 -8.673 -4.624 1.00 1.81 H new ATOM 0 HB2 ALA A 325 15.702 -7.432 -5.725 1.00 1.81 H new ATOM 0 HB3 ALA A 325 15.928 -7.267 -3.967 1.00 1.81 H new ATOM 213 N ALA A 326 13.604 -6.297 -2.325 1.00 1.36 N ATOM 214 CA ALA A 326 13.032 -6.396 -1.004 1.00 1.30 C ATOM 215 C ALA A 326 11.600 -5.909 -1.035 1.00 1.05 C ATOM 216 O ALA A 326 10.745 -6.438 -0.346 1.00 0.93 O ATOM 217 CB ALA A 326 13.856 -5.579 -0.024 1.00 1.68 C ATOM 0 H ALA A 326 14.290 -5.549 -2.425 1.00 1.36 H new ATOM 0 HA ALA A 326 13.041 -7.436 -0.678 1.00 1.30 H new ATOM 0 HB1 ALA A 326 13.420 -5.657 0.972 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.878 -5.958 -0.003 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.863 -4.535 -0.336 1.00 1.68 H new ATOM 223 N GLN A 327 11.353 -4.900 -1.859 1.00 1.11 N ATOM 224 CA GLN A 327 10.022 -4.331 -2.019 1.00 1.11 C ATOM 225 C GLN A 327 9.062 -5.377 -2.546 1.00 0.86 C ATOM 226 O GLN A 327 7.966 -5.548 -2.024 1.00 0.84 O ATOM 227 CB GLN A 327 10.059 -3.212 -3.035 1.00 1.38 C ATOM 228 CG GLN A 327 9.028 -2.123 -2.795 1.00 1.63 C ATOM 229 CD GLN A 327 9.269 -1.376 -1.494 1.00 1.81 C ATOM 230 OE1 GLN A 327 10.404 -1.255 -1.034 1.00 2.56 O ATOM 231 NE2 GLN A 327 8.204 -0.873 -0.890 1.00 1.90 N ATOM 0 H GLN A 327 12.068 -4.454 -2.434 1.00 1.11 H new ATOM 0 HA GLN A 327 9.696 -3.966 -1.045 1.00 1.11 H new ATOM 0 HB2 GLN A 327 11.053 -2.764 -3.030 1.00 1.38 H new ATOM 0 HB3 GLN A 327 9.903 -3.632 -4.029 1.00 1.38 H new ATOM 0 HG2 GLN A 327 9.048 -1.417 -3.625 1.00 1.63 H new ATOM 0 HG3 GLN A 327 8.032 -2.566 -2.778 1.00 1.63 H new ATOM 0 HE21 GLN A 327 7.279 -0.994 -1.303 1.00 1.90 H new ATOM 0 HE22 GLN A 327 8.308 -0.364 -0.012 1.00 1.90 H new ATOM 240 N ALA A 328 9.495 -6.064 -3.602 1.00 0.82 N ATOM 241 CA ALA A 328 8.707 -7.124 -4.208 1.00 0.84 C ATOM 242 C ALA A 328 8.376 -8.170 -3.186 1.00 0.70 C ATOM 243 O ALA A 328 7.300 -8.761 -3.189 1.00 0.80 O ATOM 244 CB ALA A 328 9.473 -7.801 -5.318 1.00 0.98 C ATOM 0 H ALA A 328 10.394 -5.900 -4.055 1.00 0.82 H new ATOM 0 HA ALA A 328 7.800 -6.668 -4.605 1.00 0.84 H new ATOM 0 HB1 ALA A 328 8.860 -8.590 -5.754 1.00 0.98 H new ATOM 0 HB2 ALA A 328 9.723 -7.069 -6.086 1.00 0.98 H new ATOM 0 HB3 ALA A 328 10.389 -8.233 -4.916 1.00 0.98 H new ATOM 250 N ALA A 329 9.329 -8.405 -2.317 1.00 0.61 N ATOM 251 CA ALA A 329 9.195 -9.455 -1.364 1.00 0.69 C ATOM 252 C ALA A 329 8.334 -8.990 -0.200 1.00 0.55 C ATOM 253 O ALA A 329 7.541 -9.741 0.372 1.00 0.63 O ATOM 254 CB ALA A 329 10.555 -9.936 -0.888 1.00 0.92 C ATOM 0 H ALA A 329 10.201 -7.879 -2.258 1.00 0.61 H new ATOM 0 HA ALA A 329 8.702 -10.302 -1.842 1.00 0.69 H new ATOM 0 HB1 ALA A 329 10.424 -10.738 -0.161 1.00 0.92 H new ATOM 0 HB2 ALA A 329 11.128 -10.307 -1.738 1.00 0.92 H new ATOM 0 HB3 ALA A 329 11.091 -9.109 -0.423 1.00 0.92 H new ATOM 260 N LEU A 330 8.526 -7.723 0.128 1.00 0.46 N ATOM 261 CA LEU A 330 7.773 -7.023 1.155 1.00 0.45 C ATOM 262 C LEU A 330 6.337 -6.761 0.701 1.00 0.41 C ATOM 263 O LEU A 330 5.503 -6.293 1.484 1.00 0.46 O ATOM 264 CB LEU A 330 8.484 -5.704 1.481 1.00 0.59 C ATOM 265 CG LEU A 330 9.155 -5.641 2.858 1.00 0.93 C ATOM 266 CD1 LEU A 330 8.132 -5.849 3.963 1.00 1.52 C ATOM 267 CD2 LEU A 330 10.270 -6.670 2.963 1.00 1.59 C ATOM 0 H LEU A 330 9.228 -7.138 -0.325 1.00 0.46 H new ATOM 0 HA LEU A 330 7.725 -7.644 2.049 1.00 0.45 H new ATOM 0 HB2 LEU A 330 9.241 -5.521 0.718 1.00 0.59 H new ATOM 0 HB3 LEU A 330 7.759 -4.893 1.412 1.00 0.59 H new ATOM 0 HG LEU A 330 9.593 -4.650 2.977 1.00 0.93 H new ATOM 0 HD11 LEU A 330 8.628 -5.801 4.932 1.00 1.52 H new ATOM 0 HD12 LEU A 330 7.371 -5.071 3.906 1.00 1.52 H new ATOM 0 HD13 LEU A 330 7.662 -6.825 3.844 1.00 1.52 H new ATOM 0 HD21 LEU A 330 10.732 -6.607 3.948 1.00 1.59 H new ATOM 0 HD22 LEU A 330 9.858 -7.669 2.818 1.00 1.59 H new ATOM 0 HD23 LEU A 330 11.020 -6.473 2.197 1.00 1.59 H new ATOM 279 N GLN A 331 6.070 -7.045 -0.573 1.00 0.46 N ATOM 280 CA GLN A 331 4.758 -6.818 -1.176 1.00 0.59 C ATOM 281 C GLN A 331 3.639 -7.458 -0.355 1.00 0.59 C ATOM 282 O GLN A 331 2.509 -6.974 -0.352 1.00 0.70 O ATOM 283 CB GLN A 331 4.721 -7.349 -2.611 1.00 0.77 C ATOM 284 CG GLN A 331 3.414 -7.051 -3.334 1.00 1.46 C ATOM 285 CD GLN A 331 3.365 -7.605 -4.746 1.00 1.83 C ATOM 286 OE1 GLN A 331 4.389 -7.712 -5.425 1.00 2.27 O ATOM 287 NE2 GLN A 331 2.172 -7.961 -5.197 1.00 2.41 N ATOM 0 H GLN A 331 6.757 -7.439 -1.216 1.00 0.46 H new ATOM 0 HA GLN A 331 4.593 -5.741 -1.190 1.00 0.59 H new ATOM 0 HB2 GLN A 331 5.546 -6.912 -3.173 1.00 0.77 H new ATOM 0 HB3 GLN A 331 4.881 -8.427 -2.596 1.00 0.77 H new ATOM 0 HG2 GLN A 331 2.587 -7.468 -2.760 1.00 1.46 H new ATOM 0 HG3 GLN A 331 3.265 -5.972 -3.370 1.00 1.46 H new ATOM 0 HE21 GLN A 331 1.350 -7.856 -4.602 1.00 2.41 H new ATOM 0 HE22 GLN A 331 2.075 -8.340 -6.139 1.00 2.41 H new ATOM 296 N SER A 332 3.960 -8.539 0.339 1.00 0.53 N ATOM 297 CA SER A 332 2.994 -9.230 1.181 1.00 0.59 C ATOM 298 C SER A 332 2.343 -8.273 2.182 1.00 0.58 C ATOM 299 O SER A 332 1.115 -8.183 2.274 1.00 0.67 O ATOM 300 CB SER A 332 3.693 -10.370 1.914 1.00 0.63 C ATOM 301 OG SER A 332 4.945 -9.939 2.431 1.00 1.46 O ATOM 0 H SER A 332 4.889 -8.960 0.336 1.00 0.53 H new ATOM 0 HA SER A 332 2.202 -9.631 0.548 1.00 0.59 H new ATOM 0 HB2 SER A 332 3.062 -10.728 2.727 1.00 0.63 H new ATOM 0 HB3 SER A 332 3.843 -11.209 1.234 1.00 0.63 H new ATOM 0 HG SER A 332 5.379 -10.682 2.899 1.00 1.46 H new ATOM 307 N SER A 333 3.176 -7.549 2.914 1.00 0.54 N ATOM 308 CA SER A 333 2.700 -6.616 3.921 1.00 0.62 C ATOM 309 C SER A 333 2.440 -5.237 3.321 1.00 0.65 C ATOM 310 O SER A 333 1.388 -4.646 3.554 1.00 0.70 O ATOM 311 CB SER A 333 3.705 -6.519 5.070 1.00 0.74 C ATOM 312 OG SER A 333 3.902 -7.785 5.684 1.00 1.39 O ATOM 0 H SER A 333 4.191 -7.591 2.828 1.00 0.54 H new ATOM 0 HA SER A 333 1.754 -6.993 4.310 1.00 0.62 H new ATOM 0 HB2 SER A 333 4.656 -6.141 4.695 1.00 0.74 H new ATOM 0 HB3 SER A 333 3.348 -5.804 5.811 1.00 0.74 H new ATOM 0 HG SER A 333 4.550 -7.697 6.414 1.00 1.39 H new ATOM 318 N TRP A 334 3.381 -4.745 2.524 1.00 0.67 N ATOM 319 CA TRP A 334 3.315 -3.376 2.019 1.00 0.77 C ATOM 320 C TRP A 334 2.503 -3.290 0.728 1.00 0.76 C ATOM 321 O TRP A 334 1.629 -2.431 0.589 1.00 0.83 O ATOM 322 CB TRP A 334 4.734 -2.840 1.783 1.00 0.89 C ATOM 323 CG TRP A 334 4.777 -1.494 1.119 1.00 1.04 C ATOM 324 CD1 TRP A 334 4.688 -0.276 1.730 1.00 1.68 C ATOM 325 CD2 TRP A 334 4.920 -1.232 -0.284 1.00 1.63 C ATOM 326 NE1 TRP A 334 4.769 0.727 0.795 1.00 2.16 N ATOM 327 CE2 TRP A 334 4.907 0.165 -0.448 1.00 2.03 C ATOM 328 CE3 TRP A 334 5.059 -2.044 -1.417 1.00 2.43 C ATOM 329 CZ2 TRP A 334 5.029 0.767 -1.700 1.00 2.72 C ATOM 330 CZ3 TRP A 334 5.175 -1.444 -2.656 1.00 3.17 C ATOM 331 CH2 TRP A 334 5.158 -0.051 -2.790 1.00 3.18 C ATOM 0 H TRP A 334 4.198 -5.271 2.213 1.00 0.67 H new ATOM 0 HA TRP A 334 2.812 -2.765 2.769 1.00 0.77 H new ATOM 0 HB2 TRP A 334 5.252 -2.778 2.740 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.283 -3.554 1.169 1.00 0.89 H new ATOM 0 HD1 TRP A 334 4.571 -0.124 2.793 1.00 1.68 H new ATOM 0 HE1 TRP A 334 4.732 1.727 0.993 1.00 2.16 H new ATOM 0 HE3 TRP A 334 5.075 -3.120 -1.324 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 5.022 1.842 -1.806 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 5.281 -2.061 -3.536 1.00 3.17 H new ATOM 0 HH2 TRP A 334 5.248 0.387 -3.773 1.00 3.18 H new ATOM 342 N GLY A 335 2.786 -4.185 -0.207 1.00 0.74 N ATOM 343 CA GLY A 335 2.148 -4.129 -1.509 1.00 0.83 C ATOM 344 C GLY A 335 0.651 -4.324 -1.435 1.00 0.76 C ATOM 345 O GLY A 335 -0.109 -3.579 -2.059 1.00 0.80 O ATOM 0 H GLY A 335 3.448 -4.952 -0.088 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.362 -3.166 -1.973 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.579 -4.896 -2.153 1.00 0.83 H new ATOM 349 N MET A 336 0.217 -5.300 -0.649 1.00 0.70 N ATOM 350 CA MET A 336 -1.207 -5.557 -0.490 1.00 0.70 C ATOM 351 C MET A 336 -1.850 -4.482 0.370 1.00 0.61 C ATOM 352 O MET A 336 -3.046 -4.246 0.270 1.00 0.61 O ATOM 353 CB MET A 336 -1.469 -6.931 0.127 1.00 0.80 C ATOM 354 CG MET A 336 -2.949 -7.308 0.137 1.00 0.93 C ATOM 355 SD MET A 336 -3.286 -8.813 1.074 1.00 1.58 S ATOM 356 CE MET A 336 -2.325 -10.014 0.155 1.00 2.31 C ATOM 0 H MET A 336 0.825 -5.922 -0.116 1.00 0.70 H new ATOM 0 HA MET A 336 -1.651 -5.540 -1.485 1.00 0.70 H new ATOM 0 HB2 MET A 336 -0.911 -7.685 -0.429 1.00 0.80 H new ATOM 0 HB3 MET A 336 -1.090 -6.943 1.149 1.00 0.80 H new ATOM 0 HG2 MET A 336 -3.525 -6.486 0.561 1.00 0.93 H new ATOM 0 HG3 MET A 336 -3.292 -7.441 -0.889 1.00 0.93 H new ATOM 0 HE1 MET A 336 -2.609 -11.020 0.464 1.00 2.31 H new ATOM 0 HE2 MET A 336 -2.517 -9.894 -0.911 1.00 2.31 H new ATOM 0 HE3 MET A 336 -1.264 -9.859 0.353 1.00 2.31 H new ATOM 366 N MET A 337 -1.050 -3.822 1.205 1.00 0.61 N ATOM 367 CA MET A 337 -1.559 -2.767 2.074 1.00 0.62 C ATOM 368 C MET A 337 -2.190 -1.661 1.240 1.00 0.56 C ATOM 369 O MET A 337 -3.310 -1.229 1.509 1.00 0.59 O ATOM 370 CB MET A 337 -0.440 -2.195 2.950 1.00 0.74 C ATOM 371 CG MET A 337 -0.911 -1.112 3.906 1.00 1.19 C ATOM 372 SD MET A 337 0.420 -0.469 4.936 1.00 2.22 S ATOM 373 CE MET A 337 -0.481 0.708 5.941 1.00 3.15 C ATOM 0 H MET A 337 -0.050 -4.000 1.297 1.00 0.61 H new ATOM 0 HA MET A 337 -2.318 -3.197 2.727 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.010 -3.004 3.524 1.00 0.74 H new ATOM 0 HB3 MET A 337 0.341 -1.787 2.308 1.00 0.74 H new ATOM 0 HG2 MET A 337 -1.350 -0.294 3.335 1.00 1.19 H new ATOM 0 HG3 MET A 337 -1.698 -1.514 4.545 1.00 1.19 H new ATOM 0 HE1 MET A 337 0.205 1.194 6.635 1.00 3.15 H new ATOM 0 HE2 MET A 337 -0.940 1.459 5.298 1.00 3.15 H new ATOM 0 HE3 MET A 337 -1.257 0.188 6.502 1.00 3.15 H new ATOM 383 N GLY A 338 -1.470 -1.226 0.213 1.00 0.60 N ATOM 384 CA GLY A 338 -2.003 -0.237 -0.703 1.00 0.66 C ATOM 385 C GLY A 338 -3.220 -0.746 -1.437 1.00 0.57 C ATOM 386 O GLY A 338 -4.214 -0.038 -1.544 1.00 0.58 O ATOM 0 H GLY A 338 -0.524 -1.542 -0.002 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.264 0.666 -0.151 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.234 0.041 -1.424 1.00 0.66 H new ATOM 390 N MET A 339 -3.162 -1.984 -1.918 1.00 0.58 N ATOM 391 CA MET A 339 -4.288 -2.575 -2.631 1.00 0.66 C ATOM 392 C MET A 339 -5.501 -2.647 -1.726 1.00 0.54 C ATOM 393 O MET A 339 -6.620 -2.342 -2.131 1.00 0.62 O ATOM 394 CB MET A 339 -3.951 -3.985 -3.094 1.00 0.85 C ATOM 395 CG MET A 339 -2.702 -4.070 -3.961 1.00 1.24 C ATOM 396 SD MET A 339 -2.245 -5.767 -4.367 1.00 2.05 S ATOM 397 CE MET A 339 -0.820 -5.490 -5.420 1.00 2.55 C ATOM 0 H MET A 339 -2.350 -2.595 -1.827 1.00 0.58 H new ATOM 0 HA MET A 339 -4.502 -1.946 -3.496 1.00 0.66 H new ATOM 0 HB2 MET A 339 -3.818 -4.622 -2.219 1.00 0.85 H new ATOM 0 HB3 MET A 339 -4.797 -4.385 -3.653 1.00 0.85 H new ATOM 0 HG2 MET A 339 -2.867 -3.513 -4.883 1.00 1.24 H new ATOM 0 HG3 MET A 339 -1.872 -3.590 -3.443 1.00 1.24 H new ATOM 0 HE1 MET A 339 -0.422 -6.448 -5.754 1.00 2.55 H new ATOM 0 HE2 MET A 339 -1.117 -4.899 -6.286 1.00 2.55 H new ATOM 0 HE3 MET A 339 -0.053 -4.954 -4.861 1.00 2.55 H new ATOM 407 N LEU A 340 -5.252 -3.032 -0.484 1.00 0.46 N ATOM 408 CA LEU A 340 -6.304 -3.220 0.485 1.00 0.58 C ATOM 409 C LEU A 340 -6.935 -1.870 0.830 1.00 0.56 C ATOM 410 O LEU A 340 -8.156 -1.728 0.873 1.00 0.69 O ATOM 411 CB LEU A 340 -5.738 -3.895 1.746 1.00 0.73 C ATOM 412 CG LEU A 340 -6.756 -4.567 2.679 1.00 1.13 C ATOM 413 CD1 LEU A 340 -6.045 -5.515 3.632 1.00 1.60 C ATOM 414 CD2 LEU A 340 -7.549 -3.538 3.475 1.00 1.76 C ATOM 0 H LEU A 340 -4.316 -3.221 -0.127 1.00 0.46 H new ATOM 0 HA LEU A 340 -7.075 -3.866 0.065 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -5.013 -4.647 1.434 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -5.193 -3.145 2.319 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.455 -5.128 2.058 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -6.776 -5.986 4.289 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -5.523 -6.282 3.060 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -5.325 -4.957 4.231 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -8.260 -4.049 4.124 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -6.867 -2.943 4.081 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -8.089 -2.885 2.789 1.00 1.76 H new ATOM 426 N ALA A 341 -6.086 -0.881 1.073 1.00 0.52 N ATOM 427 CA ALA A 341 -6.540 0.454 1.441 1.00 0.69 C ATOM 428 C ALA A 341 -7.181 1.187 0.266 1.00 0.70 C ATOM 429 O ALA A 341 -8.238 1.796 0.414 1.00 0.88 O ATOM 430 CB ALA A 341 -5.384 1.266 2.002 1.00 0.82 C ATOM 0 H ALA A 341 -5.072 -0.979 1.021 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.306 0.338 2.208 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -5.736 2.261 2.273 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -4.985 0.769 2.886 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.600 1.351 1.249 1.00 0.82 H new ATOM 436 N SER A 342 -6.555 1.112 -0.904 1.00 0.64 N ATOM 437 CA SER A 342 -6.993 1.905 -2.044 1.00 0.84 C ATOM 438 C SER A 342 -8.331 1.415 -2.599 1.00 0.86 C ATOM 439 O SER A 342 -9.075 2.181 -3.211 1.00 1.04 O ATOM 440 CB SER A 342 -5.936 1.917 -3.151 1.00 1.02 C ATOM 441 OG SER A 342 -5.636 0.607 -3.600 1.00 1.61 O ATOM 0 H SER A 342 -5.749 0.514 -1.086 1.00 0.64 H new ATOM 0 HA SER A 342 -7.131 2.924 -1.683 1.00 0.84 H new ATOM 0 HB2 SER A 342 -6.292 2.517 -3.989 1.00 1.02 H new ATOM 0 HB3 SER A 342 -5.027 2.393 -2.782 1.00 1.02 H new ATOM 0 HG SER A 342 -4.950 0.212 -3.023 1.00 1.61 H new ATOM 447 N GLN A 343 -8.638 0.135 -2.393 1.00 0.77 N ATOM 448 CA GLN A 343 -9.923 -0.410 -2.821 1.00 0.94 C ATOM 449 C GLN A 343 -11.026 0.046 -1.873 1.00 1.02 C ATOM 450 O GLN A 343 -12.214 -0.041 -2.186 1.00 1.20 O ATOM 451 CB GLN A 343 -9.888 -1.941 -2.895 1.00 1.05 C ATOM 452 CG GLN A 343 -9.753 -2.625 -1.544 1.00 1.73 C ATOM 453 CD GLN A 343 -9.644 -4.134 -1.651 1.00 2.21 C ATOM 454 OE1 GLN A 343 -9.047 -4.616 -2.729 1.00 2.89 O flip ATOM 455 NE2 GLN A 343 -10.081 -4.864 -0.761 1.00 2.59 N flip ATOM 0 H GLN A 343 -8.021 -0.537 -1.937 1.00 0.77 H new ATOM 0 HA GLN A 343 -10.130 -0.033 -3.823 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -10.800 -2.292 -3.378 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -9.055 -2.244 -3.529 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -8.871 -2.238 -1.034 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -10.615 -2.372 -0.927 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -10.536 -4.456 0.056 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -9.988 -5.877 -0.841 1.00 2.59 H new ATOM 464 N GLN A 344 -10.595 0.527 -0.706 1.00 1.01 N ATOM 465 CA GLN A 344 -11.481 1.010 0.343 1.00 1.26 C ATOM 466 C GLN A 344 -12.428 -0.094 0.806 1.00 1.63 C ATOM 467 O GLN A 344 -13.646 -0.007 0.650 1.00 2.07 O ATOM 468 CB GLN A 344 -12.245 2.255 -0.124 1.00 1.72 C ATOM 469 CG GLN A 344 -12.982 2.971 0.995 1.00 1.96 C ATOM 470 CD GLN A 344 -13.351 4.395 0.631 1.00 2.53 C ATOM 471 OE1 GLN A 344 -12.591 5.327 0.887 1.00 3.07 O ATOM 472 NE2 GLN A 344 -14.507 4.571 0.018 1.00 3.10 N ATOM 0 H GLN A 344 -9.606 0.591 -0.464 1.00 1.01 H new ATOM 0 HA GLN A 344 -10.875 1.299 1.201 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -11.544 2.949 -0.588 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -12.962 1.965 -0.892 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -13.887 2.417 1.242 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -12.359 2.978 1.889 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -15.109 3.770 -0.176 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -14.799 5.508 -0.262 1.00 3.10 H new