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 -137:sc= -0.298 (180deg=-1.14) USER MOD Single : A 327 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 331 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 332 SER OG : rot 180:sc=0.000294 USER MOD Single : A 333 SER OG : rot 180:sc= 0.00883 USER MOD Single : A 336 MET CE :methyl 159:sc= -0.163 (180deg=-0.676) USER MOD Single : A 337 MET CE :methyl 161:sc= -0.168 (180deg=-0.777) USER MOD Single : A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 342 SER OG : rot 74:sc= 1.19 USER MOD Single : A 343 GLN : amide:sc=-0.00102 K(o=-0.001,f=-2.4!) USER MOD Single : A 344 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 19.896 1.871 -0.832 1.00 4.45 N ATOM 136 CA PRO A 320 20.250 0.463 -0.771 1.00 4.02 C ATOM 137 C PRO A 320 19.397 -0.402 -1.692 1.00 3.55 C ATOM 138 O PRO A 320 18.165 -0.405 -1.606 1.00 3.28 O ATOM 139 CB PRO A 320 19.994 0.102 0.700 1.00 4.60 C ATOM 140 CG PRO A 320 19.214 1.245 1.292 1.00 5.20 C ATOM 141 CD PRO A 320 18.887 2.196 0.173 1.00 5.13 C ATOM 0 HA PRO A 320 21.274 0.287 -1.100 1.00 4.02 H new ATOM 0 HB2 PRO A 320 19.435 -0.831 0.779 1.00 4.60 H new ATOM 0 HB3 PRO A 320 20.934 -0.043 1.233 1.00 4.60 H new ATOM 0 HG2 PRO A 320 18.302 0.882 1.766 1.00 5.20 H new ATOM 0 HG3 PRO A 320 19.796 1.747 2.064 1.00 5.20 H new ATOM 0 HD2 PRO A 320 17.876 2.044 -0.205 1.00 5.13 H new ATOM 0 HD3 PRO A 320 18.955 3.236 0.493 1.00 5.13 H new ATOM 149 N ALA A 321 20.064 -1.152 -2.562 1.00 3.54 N ATOM 150 CA ALA A 321 19.389 -2.036 -3.506 1.00 3.23 C ATOM 151 C ALA A 321 18.636 -3.141 -2.776 1.00 2.87 C ATOM 152 O ALA A 321 17.645 -3.670 -3.280 1.00 2.56 O ATOM 153 CB ALA A 321 20.389 -2.638 -4.480 1.00 3.49 C ATOM 0 H ALA A 321 21.081 -1.165 -2.633 1.00 3.54 H new ATOM 0 HA ALA A 321 18.667 -1.442 -4.066 1.00 3.23 H new ATOM 0 HB1 ALA A 321 19.868 -3.295 -5.177 1.00 3.49 H new ATOM 0 HB2 ALA A 321 20.883 -1.840 -5.034 1.00 3.49 H new ATOM 0 HB3 ALA A 321 21.134 -3.212 -3.929 1.00 3.49 H new ATOM 159 N MET A 322 19.116 -3.482 -1.586 1.00 3.00 N ATOM 160 CA MET A 322 18.460 -4.484 -0.754 1.00 2.79 C ATOM 161 C MET A 322 17.031 -4.062 -0.413 1.00 2.47 C ATOM 162 O MET A 322 16.109 -4.869 -0.468 1.00 2.15 O ATOM 163 CB MET A 322 19.257 -4.708 0.529 1.00 3.15 C ATOM 164 CG MET A 322 18.613 -5.697 1.485 1.00 3.58 C ATOM 165 SD MET A 322 19.570 -5.914 2.998 1.00 4.04 S ATOM 166 CE MET A 322 18.516 -7.038 3.911 1.00 5.05 C ATOM 0 H MET A 322 19.958 -3.079 -1.175 1.00 3.00 H new ATOM 0 HA MET A 322 18.418 -5.416 -1.317 1.00 2.79 H new ATOM 0 HB2 MET A 322 20.254 -5.064 0.269 1.00 3.15 H new ATOM 0 HB3 MET A 322 19.383 -3.753 1.039 1.00 3.15 H new ATOM 0 HG2 MET A 322 17.610 -5.353 1.739 1.00 3.58 H new ATOM 0 HG3 MET A 322 18.503 -6.660 0.987 1.00 3.58 H new ATOM 0 HE1 MET A 322 18.975 -7.267 4.873 1.00 5.05 H new ATOM 0 HE2 MET A 322 17.544 -6.573 4.074 1.00 5.05 H new ATOM 0 HE3 MET A 322 18.387 -7.959 3.342 1.00 5.05 H new ATOM 176 N MET A 323 16.860 -2.788 -0.072 1.00 2.62 N ATOM 177 CA MET A 323 15.546 -2.246 0.269 1.00 2.46 C ATOM 178 C MET A 323 14.618 -2.308 -0.943 1.00 2.10 C ATOM 179 O MET A 323 13.435 -2.621 -0.820 1.00 1.85 O ATOM 180 CB MET A 323 15.696 -0.799 0.767 1.00 2.84 C ATOM 181 CG MET A 323 14.417 -0.171 1.315 1.00 3.05 C ATOM 182 SD MET A 323 13.281 0.398 0.027 1.00 3.43 S ATOM 183 CE MET A 323 14.305 1.593 -0.829 1.00 3.62 C ATOM 0 H MET A 323 17.618 -2.108 -0.024 1.00 2.62 H new ATOM 0 HA MET A 323 15.105 -2.846 1.065 1.00 2.46 H new ATOM 0 HB2 MET A 323 16.458 -0.776 1.547 1.00 2.84 H new ATOM 0 HB3 MET A 323 16.062 -0.184 -0.055 1.00 2.84 H new ATOM 0 HG2 MET A 323 13.905 -0.899 1.944 1.00 3.05 H new ATOM 0 HG3 MET A 323 14.681 0.672 1.954 1.00 3.05 H new ATOM 0 HE1 MET A 323 13.717 2.484 -1.051 1.00 3.62 H new ATOM 0 HE2 MET A 323 15.152 1.865 -0.198 1.00 3.62 H new ATOM 0 HE3 MET A 323 14.670 1.159 -1.760 1.00 3.62 H new ATOM 193 N ALA A 324 15.181 -2.044 -2.114 1.00 2.17 N ATOM 194 CA ALA A 324 14.419 -2.049 -3.360 1.00 1.99 C ATOM 195 C ALA A 324 13.963 -3.462 -3.706 1.00 1.65 C ATOM 196 O ALA A 324 12.818 -3.679 -4.102 1.00 1.44 O ATOM 197 CB ALA A 324 15.254 -1.464 -4.489 1.00 2.32 C ATOM 0 H ALA A 324 16.170 -1.822 -2.230 1.00 2.17 H new ATOM 0 HA ALA A 324 13.532 -1.430 -3.227 1.00 1.99 H new ATOM 0 HB1 ALA A 324 14.675 -1.473 -5.412 1.00 2.32 H new ATOM 0 HB2 ALA A 324 15.530 -0.438 -4.244 1.00 2.32 H new ATOM 0 HB3 ALA A 324 16.157 -2.061 -4.621 1.00 2.32 H new ATOM 203 N ALA A 325 14.865 -4.423 -3.542 1.00 1.69 N ATOM 204 CA ALA A 325 14.540 -5.824 -3.773 1.00 1.53 C ATOM 205 C ALA A 325 13.543 -6.321 -2.729 1.00 1.28 C ATOM 206 O ALA A 325 12.672 -7.141 -3.024 1.00 1.15 O ATOM 207 CB ALA A 325 15.803 -6.674 -3.757 1.00 1.81 C ATOM 0 H ALA A 325 15.828 -4.256 -3.250 1.00 1.69 H new ATOM 0 HA ALA A 325 14.079 -5.914 -4.757 1.00 1.53 H new ATOM 0 HB1 ALA A 325 15.541 -7.718 -3.931 1.00 1.81 H new ATOM 0 HB2 ALA A 325 16.480 -6.334 -4.540 1.00 1.81 H new ATOM 0 HB3 ALA A 325 16.293 -6.580 -2.788 1.00 1.81 H new ATOM 213 N ALA A 326 13.668 -5.794 -1.517 1.00 1.36 N ATOM 214 CA ALA A 326 12.786 -6.141 -0.425 1.00 1.30 C ATOM 215 C ALA A 326 11.393 -5.607 -0.688 1.00 1.05 C ATOM 216 O ALA A 326 10.414 -6.253 -0.371 1.00 0.93 O ATOM 217 CB ALA A 326 13.337 -5.577 0.874 1.00 1.68 C ATOM 0 H ALA A 326 14.387 -5.114 -1.270 1.00 1.36 H new ATOM 0 HA ALA A 326 12.726 -7.226 -0.342 1.00 1.30 H new ATOM 0 HB1 ALA A 326 12.671 -5.839 1.696 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.326 -5.994 1.061 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.409 -4.492 0.798 1.00 1.68 H new ATOM 223 N GLN A 327 11.323 -4.435 -1.295 1.00 1.11 N ATOM 224 CA GLN A 327 10.053 -3.773 -1.581 1.00 1.11 C ATOM 225 C GLN A 327 9.123 -4.671 -2.386 1.00 0.86 C ATOM 226 O GLN A 327 7.950 -4.850 -2.043 1.00 0.84 O ATOM 227 CB GLN A 327 10.321 -2.555 -2.426 1.00 1.38 C ATOM 228 CG GLN A 327 9.228 -1.499 -2.377 1.00 1.63 C ATOM 229 CD GLN A 327 9.523 -0.326 -3.290 1.00 1.81 C ATOM 230 OE1 GLN A 327 10.142 -0.486 -4.343 1.00 2.56 O ATOM 231 NE2 GLN A 327 9.096 0.862 -2.889 1.00 1.90 N ATOM 0 H GLN A 327 12.142 -3.912 -1.605 1.00 1.11 H new ATOM 0 HA GLN A 327 9.587 -3.523 -0.628 1.00 1.11 H new ATOM 0 HB2 GLN A 327 11.259 -2.104 -2.103 1.00 1.38 H new ATOM 0 HB3 GLN A 327 10.458 -2.869 -3.461 1.00 1.38 H new ATOM 0 HG2 GLN A 327 8.277 -1.949 -2.663 1.00 1.63 H new ATOM 0 HG3 GLN A 327 9.117 -1.141 -1.353 1.00 1.63 H new ATOM 0 HE21 GLN A 327 8.587 0.951 -2.010 1.00 1.90 H new ATOM 0 HE22 GLN A 327 9.276 1.688 -3.460 1.00 1.90 H new ATOM 240 N ALA A 328 9.660 -5.221 -3.467 1.00 0.82 N ATOM 241 CA ALA A 328 8.900 -6.098 -4.340 1.00 0.84 C ATOM 242 C ALA A 328 8.525 -7.356 -3.615 1.00 0.70 C ATOM 243 O ALA A 328 7.446 -7.914 -3.800 1.00 0.80 O ATOM 244 CB ALA A 328 9.714 -6.488 -5.552 1.00 0.98 C ATOM 0 H ALA A 328 10.626 -5.072 -3.759 1.00 0.82 H new ATOM 0 HA ALA A 328 8.007 -5.556 -4.651 1.00 0.84 H new ATOM 0 HB1 ALA A 328 9.124 -7.145 -6.191 1.00 0.98 H new ATOM 0 HB2 ALA A 328 9.990 -5.592 -6.109 1.00 0.98 H new ATOM 0 HB3 ALA A 328 10.617 -7.008 -5.232 1.00 0.98 H new ATOM 250 N ALA A 329 9.441 -7.796 -2.785 1.00 0.61 N ATOM 251 CA ALA A 329 9.328 -9.085 -2.177 1.00 0.69 C ATOM 252 C ALA A 329 8.389 -9.024 -0.981 1.00 0.55 C ATOM 253 O ALA A 329 7.649 -9.959 -0.684 1.00 0.63 O ATOM 254 CB ALA A 329 10.691 -9.623 -1.772 1.00 0.92 C ATOM 0 H ALA A 329 10.274 -7.271 -2.519 1.00 0.61 H new ATOM 0 HA ALA A 329 8.908 -9.773 -2.911 1.00 0.69 H new ATOM 0 HB1 ALA A 329 10.573 -10.604 -1.313 1.00 0.92 H new ATOM 0 HB2 ALA A 329 11.325 -9.709 -2.654 1.00 0.92 H new ATOM 0 HB3 ALA A 329 11.154 -8.941 -1.058 1.00 0.92 H new ATOM 260 N LEU A 330 8.440 -7.884 -0.315 1.00 0.46 N ATOM 261 CA LEU A 330 7.651 -7.588 0.871 1.00 0.45 C ATOM 262 C LEU A 330 6.172 -7.445 0.517 1.00 0.41 C ATOM 263 O LEU A 330 5.338 -7.246 1.398 1.00 0.46 O ATOM 264 CB LEU A 330 8.179 -6.301 1.523 1.00 0.59 C ATOM 265 CG LEU A 330 7.923 -6.173 3.027 1.00 0.93 C ATOM 266 CD1 LEU A 330 8.595 -7.310 3.782 1.00 1.52 C ATOM 267 CD2 LEU A 330 8.414 -4.827 3.540 1.00 1.59 C ATOM 0 H LEU A 330 9.050 -7.114 -0.592 1.00 0.46 H new ATOM 0 HA LEU A 330 7.744 -8.413 1.577 1.00 0.45 H new ATOM 0 HB2 LEU A 330 9.253 -6.240 1.348 1.00 0.59 H new ATOM 0 HB3 LEU A 330 7.725 -5.447 1.021 1.00 0.59 H new ATOM 0 HG LEU A 330 6.848 -6.235 3.199 1.00 0.93 H new ATOM 0 HD11 LEU A 330 8.402 -7.202 4.849 1.00 1.52 H new ATOM 0 HD12 LEU A 330 8.195 -8.263 3.435 1.00 1.52 H new ATOM 0 HD13 LEU A 330 9.670 -7.281 3.603 1.00 1.52 H new ATOM 0 HD21 LEU A 330 8.224 -4.754 4.611 1.00 1.59 H new ATOM 0 HD22 LEU A 330 9.484 -4.735 3.355 1.00 1.59 H new ATOM 0 HD23 LEU A 330 7.886 -4.026 3.022 1.00 1.59 H new ATOM 279 N GLN A 331 5.875 -7.514 -0.784 1.00 0.46 N ATOM 280 CA GLN A 331 4.526 -7.314 -1.324 1.00 0.59 C ATOM 281 C GLN A 331 3.427 -8.012 -0.503 1.00 0.59 C ATOM 282 O GLN A 331 2.291 -7.542 -0.458 1.00 0.70 O ATOM 283 CB GLN A 331 4.462 -7.823 -2.766 1.00 0.77 C ATOM 284 CG GLN A 331 3.082 -7.708 -3.398 1.00 1.46 C ATOM 285 CD GLN A 331 3.003 -8.387 -4.746 1.00 1.83 C ATOM 286 OE1 GLN A 331 3.989 -8.460 -5.478 1.00 2.27 O ATOM 287 NE2 GLN A 331 1.829 -8.889 -5.086 1.00 2.41 N ATOM 0 H GLN A 331 6.573 -7.713 -1.501 1.00 0.46 H new ATOM 0 HA GLN A 331 4.336 -6.242 -1.277 1.00 0.59 H new ATOM 0 HB2 GLN A 331 5.176 -7.264 -3.371 1.00 0.77 H new ATOM 0 HB3 GLN A 331 4.775 -8.867 -2.787 1.00 0.77 H new ATOM 0 HG2 GLN A 331 2.342 -8.148 -2.729 1.00 1.46 H new ATOM 0 HG3 GLN A 331 2.824 -6.655 -3.510 1.00 1.46 H new ATOM 0 HE21 GLN A 331 1.036 -8.807 -4.450 1.00 2.41 H new ATOM 0 HE22 GLN A 331 1.716 -9.358 -5.985 1.00 2.41 H new ATOM 296 N SER A 332 3.760 -9.123 0.139 1.00 0.53 N ATOM 297 CA SER A 332 2.796 -9.852 0.954 1.00 0.59 C ATOM 298 C SER A 332 2.270 -8.981 2.103 1.00 0.58 C ATOM 299 O SER A 332 1.064 -8.890 2.330 1.00 0.67 O ATOM 300 CB SER A 332 3.439 -11.130 1.493 1.00 0.63 C ATOM 301 OG SER A 332 4.691 -10.856 2.101 1.00 1.46 O ATOM 0 H SER A 332 4.690 -9.540 0.112 1.00 0.53 H new ATOM 0 HA SER A 332 1.944 -10.119 0.329 1.00 0.59 H new ATOM 0 HB2 SER A 332 2.773 -11.597 2.219 1.00 0.63 H new ATOM 0 HB3 SER A 332 3.575 -11.843 0.680 1.00 0.63 H new ATOM 0 HG SER A 332 5.080 -11.690 2.439 1.00 1.46 H new ATOM 307 N SER A 333 3.183 -8.333 2.810 1.00 0.54 N ATOM 308 CA SER A 333 2.836 -7.499 3.952 1.00 0.62 C ATOM 309 C SER A 333 2.716 -6.027 3.553 1.00 0.65 C ATOM 310 O SER A 333 1.759 -5.347 3.927 1.00 0.70 O ATOM 311 CB SER A 333 3.881 -7.676 5.053 1.00 0.74 C ATOM 312 OG SER A 333 5.191 -7.616 4.516 1.00 1.39 O ATOM 0 H SER A 333 4.182 -8.370 2.610 1.00 0.54 H new ATOM 0 HA SER A 333 1.862 -7.815 4.327 1.00 0.62 H new ATOM 0 HB2 SER A 333 3.756 -6.899 5.808 1.00 0.74 H new ATOM 0 HB3 SER A 333 3.731 -8.633 5.553 1.00 0.74 H new ATOM 0 HG SER A 333 5.845 -7.730 5.237 1.00 1.39 H new ATOM 318 N TRP A 334 3.678 -5.548 2.774 1.00 0.67 N ATOM 319 CA TRP A 334 3.759 -4.133 2.419 1.00 0.77 C ATOM 320 C TRP A 334 2.889 -3.825 1.206 1.00 0.76 C ATOM 321 O TRP A 334 2.290 -2.752 1.110 1.00 0.83 O ATOM 322 CB TRP A 334 5.220 -3.770 2.122 1.00 0.89 C ATOM 323 CG TRP A 334 5.449 -2.336 1.748 1.00 1.04 C ATOM 324 CD1 TRP A 334 5.436 -1.802 0.490 1.00 1.68 C ATOM 325 CD2 TRP A 334 5.750 -1.255 2.639 1.00 1.63 C ATOM 326 NE1 TRP A 334 5.700 -0.456 0.547 1.00 2.16 N ATOM 327 CE2 TRP A 334 5.896 -0.097 1.856 1.00 2.03 C ATOM 328 CE3 TRP A 334 5.906 -1.154 4.024 1.00 2.43 C ATOM 329 CZ2 TRP A 334 6.191 1.146 2.410 1.00 2.72 C ATOM 330 CZ3 TRP A 334 6.195 0.083 4.573 1.00 3.17 C ATOM 331 CH2 TRP A 334 6.335 1.218 3.766 1.00 3.18 C ATOM 0 H TRP A 334 4.419 -6.122 2.372 1.00 0.67 H new ATOM 0 HA TRP A 334 3.393 -3.539 3.256 1.00 0.77 H new ATOM 0 HB2 TRP A 334 5.823 -4.002 3.000 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.579 -4.404 1.311 1.00 0.89 H new ATOM 0 HD1 TRP A 334 5.246 -2.358 -0.416 1.00 1.68 H new ATOM 0 HE1 TRP A 334 5.743 0.174 -0.254 1.00 2.16 H new ATOM 0 HE3 TRP A 334 5.803 -2.025 4.654 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 6.302 2.023 1.789 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 6.315 0.174 5.642 1.00 3.17 H new ATOM 0 HH2 TRP A 334 6.561 2.169 4.225 1.00 3.18 H new ATOM 342 N GLY A 335 2.802 -4.777 0.297 1.00 0.74 N ATOM 343 CA GLY A 335 2.029 -4.576 -0.910 1.00 0.83 C ATOM 344 C GLY A 335 0.540 -4.508 -0.638 1.00 0.76 C ATOM 345 O GLY A 335 -0.197 -3.834 -1.358 1.00 0.80 O ATOM 0 H GLY A 335 3.253 -5.689 0.371 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.350 -3.653 -1.394 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.231 -5.389 -1.607 1.00 0.83 H new ATOM 349 N MET A 336 0.094 -5.187 0.414 1.00 0.70 N ATOM 350 CA MET A 336 -1.325 -5.212 0.753 1.00 0.70 C ATOM 351 C MET A 336 -1.806 -3.835 1.192 1.00 0.61 C ATOM 352 O MET A 336 -2.987 -3.534 1.098 1.00 0.61 O ATOM 353 CB MET A 336 -1.621 -6.231 1.853 1.00 0.80 C ATOM 354 CG MET A 336 -3.113 -6.434 2.098 1.00 0.93 C ATOM 355 SD MET A 336 -3.959 -7.130 0.664 1.00 1.58 S ATOM 356 CE MET A 336 -3.112 -8.700 0.491 1.00 2.31 C ATOM 0 H MET A 336 0.690 -5.724 1.043 1.00 0.70 H new ATOM 0 HA MET A 336 -1.863 -5.508 -0.148 1.00 0.70 H new ATOM 0 HB2 MET A 336 -1.170 -7.186 1.585 1.00 0.80 H new ATOM 0 HB3 MET A 336 -1.148 -5.904 2.779 1.00 0.80 H new ATOM 0 HG2 MET A 336 -3.251 -7.095 2.954 1.00 0.93 H new ATOM 0 HG3 MET A 336 -3.569 -5.478 2.357 1.00 0.93 H new ATOM 0 HE1 MET A 336 -3.735 -9.388 -0.080 1.00 2.31 H new ATOM 0 HE2 MET A 336 -2.167 -8.548 -0.030 1.00 2.31 H new ATOM 0 HE3 MET A 336 -2.919 -9.120 1.478 1.00 2.31 H new ATOM 366 N MET A 337 -0.886 -3.004 1.667 1.00 0.61 N ATOM 367 CA MET A 337 -1.232 -1.654 2.108 1.00 0.62 C ATOM 368 C MET A 337 -1.916 -0.887 0.976 1.00 0.56 C ATOM 369 O MET A 337 -2.958 -0.262 1.174 1.00 0.59 O ATOM 370 CB MET A 337 0.019 -0.906 2.576 1.00 0.74 C ATOM 371 CG MET A 337 -0.251 0.513 3.054 1.00 1.19 C ATOM 372 SD MET A 337 1.236 1.345 3.652 1.00 2.22 S ATOM 373 CE MET A 337 2.288 1.256 2.202 1.00 3.15 C ATOM 0 H MET A 337 0.103 -3.238 1.757 1.00 0.61 H new ATOM 0 HA MET A 337 -1.923 -1.730 2.947 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.485 -1.469 3.385 1.00 0.74 H new ATOM 0 HB3 MET A 337 0.737 -0.872 1.757 1.00 0.74 H new ATOM 0 HG2 MET A 337 -0.681 1.091 2.236 1.00 1.19 H new ATOM 0 HG3 MET A 337 -0.993 0.488 3.852 1.00 1.19 H new ATOM 0 HE1 MET A 337 3.084 1.997 2.284 1.00 3.15 H new ATOM 0 HE2 MET A 337 2.725 0.260 2.130 1.00 3.15 H new ATOM 0 HE3 MET A 337 1.695 1.457 1.310 1.00 3.15 H new ATOM 383 N GLY A 338 -1.340 -0.967 -0.220 1.00 0.60 N ATOM 384 CA GLY A 338 -1.943 -0.337 -1.379 1.00 0.66 C ATOM 385 C GLY A 338 -3.209 -1.037 -1.803 1.00 0.57 C ATOM 386 O GLY A 338 -4.184 -0.383 -2.145 1.00 0.58 O ATOM 0 H GLY A 338 -0.465 -1.458 -0.406 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.163 0.706 -1.152 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.232 -0.340 -2.205 1.00 0.66 H new ATOM 390 N MET A 339 -3.215 -2.363 -1.748 1.00 0.58 N ATOM 391 CA MET A 339 -4.400 -3.128 -2.119 1.00 0.66 C ATOM 392 C MET A 339 -5.558 -2.757 -1.216 1.00 0.54 C ATOM 393 O MET A 339 -6.681 -2.547 -1.675 1.00 0.62 O ATOM 394 CB MET A 339 -4.140 -4.618 -1.976 1.00 0.85 C ATOM 395 CG MET A 339 -2.892 -5.096 -2.695 1.00 1.24 C ATOM 396 SD MET A 339 -2.900 -4.699 -4.454 1.00 2.05 S ATOM 397 CE MET A 339 -1.270 -5.277 -4.927 1.00 2.55 C ATOM 0 H MET A 339 -2.419 -2.928 -1.452 1.00 0.58 H new ATOM 0 HA MET A 339 -4.641 -2.896 -3.156 1.00 0.66 H new ATOM 0 HB2 MET A 339 -4.053 -4.862 -0.917 1.00 0.85 H new ATOM 0 HB3 MET A 339 -5.001 -5.166 -2.360 1.00 0.85 H new ATOM 0 HG2 MET A 339 -2.016 -4.645 -2.230 1.00 1.24 H new ATOM 0 HG3 MET A 339 -2.798 -6.175 -2.572 1.00 1.24 H new ATOM 0 HE1 MET A 339 -1.117 -5.103 -5.992 1.00 2.55 H new ATOM 0 HE2 MET A 339 -0.513 -4.736 -4.359 1.00 2.55 H new ATOM 0 HE3 MET A 339 -1.187 -6.344 -4.718 1.00 2.55 H new ATOM 407 N LEU A 340 -5.254 -2.641 0.068 1.00 0.46 N ATOM 408 CA LEU A 340 -6.252 -2.344 1.070 1.00 0.58 C ATOM 409 C LEU A 340 -6.823 -0.943 0.859 1.00 0.56 C ATOM 410 O LEU A 340 -8.040 -0.736 0.884 1.00 0.69 O ATOM 411 CB LEU A 340 -5.640 -2.452 2.470 1.00 0.73 C ATOM 412 CG LEU A 340 -6.608 -2.195 3.628 1.00 1.13 C ATOM 413 CD1 LEU A 340 -7.715 -3.235 3.637 1.00 1.60 C ATOM 414 CD2 LEU A 340 -5.864 -2.202 4.954 1.00 1.76 C ATOM 0 H LEU A 340 -4.310 -2.751 0.438 1.00 0.46 H new ATOM 0 HA LEU A 340 -7.061 -3.068 0.977 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -5.216 -3.449 2.587 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -4.815 -1.744 2.544 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.058 -1.212 3.489 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -8.394 -3.037 4.467 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -8.266 -3.188 2.698 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -7.280 -4.228 3.753 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -6.567 -2.018 5.767 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -5.388 -3.172 5.099 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -5.103 -1.421 4.948 1.00 1.76 H new ATOM 426 N ALA A 341 -5.927 0.010 0.634 1.00 0.52 N ATOM 427 CA ALA A 341 -6.299 1.399 0.429 1.00 0.69 C ATOM 428 C ALA A 341 -7.023 1.584 -0.896 1.00 0.70 C ATOM 429 O ALA A 341 -7.937 2.398 -1.002 1.00 0.88 O ATOM 430 CB ALA A 341 -5.067 2.287 0.488 1.00 0.82 C ATOM 0 H ALA A 341 -4.922 -0.161 0.589 1.00 0.52 H new ATOM 0 HA ALA A 341 -6.982 1.688 1.228 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -5.359 3.326 0.333 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -4.592 2.186 1.464 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.365 1.988 -0.290 1.00 0.82 H new ATOM 436 N SER A 342 -6.635 0.800 -1.896 1.00 0.64 N ATOM 437 CA SER A 342 -7.201 0.942 -3.228 1.00 0.84 C ATOM 438 C SER A 342 -8.667 0.510 -3.239 1.00 0.86 C ATOM 439 O SER A 342 -9.448 0.942 -4.086 1.00 1.04 O ATOM 440 CB SER A 342 -6.414 0.122 -4.250 1.00 1.02 C ATOM 441 OG SER A 342 -5.080 0.584 -4.357 1.00 1.61 O ATOM 0 H SER A 342 -5.934 0.064 -1.808 1.00 0.64 H new ATOM 0 HA SER A 342 -7.138 1.995 -3.504 1.00 0.84 H new ATOM 0 HB2 SER A 342 -6.416 -0.928 -3.957 1.00 1.02 H new ATOM 0 HB3 SER A 342 -6.902 0.183 -5.223 1.00 1.02 H new ATOM 0 HG SER A 342 -4.575 0.313 -3.562 1.00 1.61 H new ATOM 447 N GLN A 343 -9.029 -0.348 -2.291 1.00 0.77 N ATOM 448 CA GLN A 343 -10.406 -0.812 -2.141 1.00 0.94 C ATOM 449 C GLN A 343 -11.283 0.262 -1.508 1.00 1.02 C ATOM 450 O GLN A 343 -12.510 0.153 -1.501 1.00 1.20 O ATOM 451 CB GLN A 343 -10.461 -2.077 -1.282 1.00 1.05 C ATOM 452 CG GLN A 343 -9.660 -3.238 -1.843 1.00 1.73 C ATOM 453 CD GLN A 343 -9.680 -4.448 -0.931 1.00 2.21 C ATOM 454 OE1 GLN A 343 -8.842 -4.582 -0.037 1.00 2.89 O ATOM 455 NE2 GLN A 343 -10.636 -5.337 -1.145 1.00 2.59 N ATOM 0 H GLN A 343 -8.381 -0.740 -1.608 1.00 0.77 H new ATOM 0 HA GLN A 343 -10.784 -1.035 -3.139 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -10.092 -1.843 -0.284 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -11.501 -2.385 -1.173 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -10.061 -3.515 -2.818 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -8.629 -2.922 -2.000 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -11.311 -5.190 -1.895 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -10.698 -6.170 -0.559 1.00 2.59 H new ATOM 464 N GLN A 344 -10.625 1.278 -0.948 1.00 1.01 N ATOM 465 CA GLN A 344 -11.284 2.314 -0.163 1.00 1.26 C ATOM 466 C GLN A 344 -11.850 1.721 1.117 1.00 1.63 C ATOM 467 O GLN A 344 -12.832 2.214 1.665 1.00 2.07 O ATOM 468 CB GLN A 344 -12.388 3.020 -0.958 1.00 1.72 C ATOM 469 CG GLN A 344 -11.863 3.953 -2.040 1.00 1.96 C ATOM 470 CD GLN A 344 -11.034 5.095 -1.479 1.00 2.53 C ATOM 471 OE1 GLN A 344 -9.815 4.988 -1.353 1.00 3.07 O ATOM 472 NE2 GLN A 344 -11.692 6.192 -1.140 1.00 3.10 N ATOM 0 H GLN A 344 -9.616 1.403 -1.029 1.00 1.01 H new ATOM 0 HA GLN A 344 -10.534 3.064 0.089 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -13.029 2.268 -1.419 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -13.011 3.591 -0.269 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -11.258 3.382 -2.744 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -12.704 4.361 -2.601 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -12.704 6.238 -1.261 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -11.187 6.992 -0.757 1.00 3.10 H new