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 Set 1.1: A 332 SER OG : rot 180:sc=0.000198 USER MOD Set 1.2: A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 322 MET CE :methyl 134:sc= -0.359 (180deg=-1.23!) USER MOD Single : A 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 327 GLN : amide:sc= -0.666 K(o=-0.67,f=-4.5!) USER MOD Single : A 331 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 336 MET CE :methyl 157:sc= -0.273 (180deg=-1.02) USER MOD Single : A 337 MET CE :methyl 160:sc= -0.171 (180deg=-0.733) USER MOD Single : A 339 MET CE :methyl 163:sc= -0.0548 (180deg=-0.432) USER MOD Single : A 342 SER OG : rot 72:sc= 1.17 USER MOD Single : A 343 GLN : amide:sc=-0.00384 X(o=-0.0038,f=0.015) USER MOD Single : A 344 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 21.527 -1.669 1.975 1.00 4.45 N ATOM 136 CA PRO A 320 20.070 -1.484 1.898 1.00 4.02 C ATOM 137 C PRO A 320 19.452 -2.061 0.625 1.00 3.55 C ATOM 138 O PRO A 320 18.231 -2.157 0.512 1.00 3.28 O ATOM 139 CB PRO A 320 19.888 0.043 1.924 1.00 4.60 C ATOM 140 CG PRO A 320 21.188 0.590 2.404 1.00 5.20 C ATOM 141 CD PRO A 320 22.237 -0.381 1.952 1.00 5.13 C ATOM 0 HA PRO A 320 19.570 -2.007 2.714 1.00 4.02 H new ATOM 0 HB2 PRO A 320 19.643 0.426 0.933 1.00 4.60 H new ATOM 0 HB3 PRO A 320 19.072 0.330 2.588 1.00 4.60 H new ATOM 0 HG2 PRO A 320 21.370 1.582 1.991 1.00 5.20 H new ATOM 0 HG3 PRO A 320 21.192 0.691 3.489 1.00 5.20 H new ATOM 0 HD2 PRO A 320 22.606 -0.141 0.955 1.00 5.13 H new ATOM 0 HD3 PRO A 320 23.099 -0.383 2.619 1.00 5.13 H new ATOM 149 N ALA A 321 20.291 -2.452 -0.326 1.00 3.54 N ATOM 150 CA ALA A 321 19.807 -3.022 -1.577 1.00 3.23 C ATOM 151 C ALA A 321 19.077 -4.335 -1.326 1.00 2.87 C ATOM 152 O ALA A 321 18.161 -4.694 -2.068 1.00 2.56 O ATOM 153 CB ALA A 321 20.953 -3.230 -2.553 1.00 3.49 C ATOM 0 H ALA A 321 21.306 -2.385 -0.256 1.00 3.54 H new ATOM 0 HA ALA A 321 19.103 -2.317 -2.019 1.00 3.23 H new ATOM 0 HB1 ALA A 321 20.569 -3.656 -3.480 1.00 3.49 H new ATOM 0 HB2 ALA A 321 21.429 -2.273 -2.764 1.00 3.49 H new ATOM 0 HB3 ALA A 321 21.684 -3.911 -2.116 1.00 3.49 H new ATOM 159 N MET A 322 19.471 -5.040 -0.270 1.00 3.00 N ATOM 160 CA MET A 322 18.830 -6.304 0.077 1.00 2.79 C ATOM 161 C MET A 322 17.369 -6.078 0.468 1.00 2.47 C ATOM 162 O MET A 322 16.474 -6.766 -0.019 1.00 2.15 O ATOM 163 CB MET A 322 19.569 -6.981 1.234 1.00 3.15 C ATOM 164 CG MET A 322 18.965 -8.318 1.637 1.00 3.58 C ATOM 165 SD MET A 322 19.598 -8.917 3.218 1.00 4.04 S ATOM 166 CE MET A 322 19.043 -7.607 4.308 1.00 5.05 C ATOM 0 H MET A 322 20.226 -4.760 0.357 1.00 3.00 H new ATOM 0 HA MET A 322 18.868 -6.951 -0.799 1.00 2.79 H new ATOM 0 HB2 MET A 322 20.611 -7.132 0.951 1.00 3.15 H new ATOM 0 HB3 MET A 322 19.566 -6.315 2.097 1.00 3.15 H new ATOM 0 HG2 MET A 322 17.881 -8.219 1.698 1.00 3.58 H new ATOM 0 HG3 MET A 322 19.175 -9.056 0.863 1.00 3.58 H new ATOM 0 HE1 MET A 322 18.593 -8.042 5.200 1.00 5.05 H new ATOM 0 HE2 MET A 322 19.893 -6.988 4.595 1.00 5.05 H new ATOM 0 HE3 MET A 322 18.305 -6.993 3.792 1.00 5.05 H new ATOM 176 N MET A 323 17.134 -5.094 1.333 1.00 2.62 N ATOM 177 CA MET A 323 15.778 -4.777 1.776 1.00 2.46 C ATOM 178 C MET A 323 14.963 -4.230 0.609 1.00 2.10 C ATOM 179 O MET A 323 13.764 -4.475 0.510 1.00 1.85 O ATOM 180 CB MET A 323 15.776 -3.806 2.975 1.00 2.84 C ATOM 181 CG MET A 323 16.144 -2.364 2.656 1.00 3.05 C ATOM 182 SD MET A 323 14.755 -1.410 2.005 1.00 3.43 S ATOM 183 CE MET A 323 15.539 0.174 1.723 1.00 3.62 C ATOM 0 H MET A 323 17.861 -4.505 1.740 1.00 2.62 H new ATOM 0 HA MET A 323 15.310 -5.698 2.124 1.00 2.46 H new ATOM 0 HB2 MET A 323 14.784 -3.817 3.427 1.00 2.84 H new ATOM 0 HB3 MET A 323 16.472 -4.182 3.725 1.00 2.84 H new ATOM 0 HG2 MET A 323 16.518 -1.882 3.559 1.00 3.05 H new ATOM 0 HG3 MET A 323 16.957 -2.354 1.930 1.00 3.05 H new ATOM 0 HE1 MET A 323 14.808 0.875 1.320 1.00 3.62 H new ATOM 0 HE2 MET A 323 15.930 0.559 2.665 1.00 3.62 H new ATOM 0 HE3 MET A 323 16.357 0.054 1.013 1.00 3.62 H new ATOM 193 N ALA A 324 15.632 -3.495 -0.274 1.00 2.17 N ATOM 194 CA ALA A 324 14.993 -2.936 -1.460 1.00 1.99 C ATOM 195 C ALA A 324 14.531 -4.045 -2.399 1.00 1.65 C ATOM 196 O ALA A 324 13.421 -4.000 -2.928 1.00 1.44 O ATOM 197 CB ALA A 324 15.941 -1.989 -2.180 1.00 2.32 C ATOM 0 H ALA A 324 16.624 -3.272 -0.189 1.00 2.17 H new ATOM 0 HA ALA A 324 14.117 -2.372 -1.141 1.00 1.99 H new ATOM 0 HB1 ALA A 324 15.448 -1.581 -3.062 1.00 2.32 H new ATOM 0 HB2 ALA A 324 16.219 -1.175 -1.511 1.00 2.32 H new ATOM 0 HB3 ALA A 324 16.836 -2.532 -2.483 1.00 2.32 H new ATOM 203 N ALA A 325 15.385 -5.044 -2.597 1.00 1.69 N ATOM 204 CA ALA A 325 15.028 -6.200 -3.410 1.00 1.53 C ATOM 205 C ALA A 325 13.944 -7.017 -2.718 1.00 1.28 C ATOM 206 O ALA A 325 13.071 -7.595 -3.364 1.00 1.15 O ATOM 207 CB ALA A 325 16.254 -7.060 -3.679 1.00 1.81 C ATOM 0 H ALA A 325 16.327 -5.076 -2.207 1.00 1.69 H new ATOM 0 HA ALA A 325 14.640 -5.847 -4.365 1.00 1.53 H new ATOM 0 HB1 ALA A 325 15.970 -7.919 -4.287 1.00 1.81 H new ATOM 0 HB2 ALA A 325 17.002 -6.471 -4.210 1.00 1.81 H new ATOM 0 HB3 ALA A 325 16.670 -7.407 -2.733 1.00 1.81 H new ATOM 213 N ALA A 326 14.002 -7.036 -1.394 1.00 1.36 N ATOM 214 CA ALA A 326 13.047 -7.758 -0.582 1.00 1.30 C ATOM 215 C ALA A 326 11.680 -7.101 -0.663 1.00 1.05 C ATOM 216 O ALA A 326 10.669 -7.782 -0.624 1.00 0.93 O ATOM 217 CB ALA A 326 13.526 -7.812 0.860 1.00 1.68 C ATOM 0 H ALA A 326 14.718 -6.548 -0.856 1.00 1.36 H new ATOM 0 HA ALA A 326 12.962 -8.776 -0.961 1.00 1.30 H new ATOM 0 HB1 ALA A 326 12.801 -8.357 1.464 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.490 -8.319 0.904 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.631 -6.798 1.247 1.00 1.68 H new ATOM 223 N GLN A 327 11.673 -5.776 -0.783 1.00 1.11 N ATOM 224 CA GLN A 327 10.445 -4.979 -0.779 1.00 1.11 C ATOM 225 C GLN A 327 9.426 -5.495 -1.780 1.00 0.86 C ATOM 226 O GLN A 327 8.249 -5.650 -1.453 1.00 0.84 O ATOM 227 CB GLN A 327 10.762 -3.562 -1.187 1.00 1.38 C ATOM 228 CG GLN A 327 9.802 -2.524 -0.627 1.00 1.63 C ATOM 229 CD GLN A 327 9.965 -2.313 0.869 1.00 1.81 C ATOM 230 OE1 GLN A 327 10.346 -3.222 1.609 1.00 2.56 O ATOM 231 NE2 GLN A 327 9.682 -1.104 1.323 1.00 1.90 N ATOM 0 H GLN A 327 12.522 -5.220 -0.886 1.00 1.11 H new ATOM 0 HA GLN A 327 10.036 -5.039 0.230 1.00 1.11 H new ATOM 0 HB2 GLN A 327 11.773 -3.319 -0.861 1.00 1.38 H new ATOM 0 HB3 GLN A 327 10.754 -3.498 -2.275 1.00 1.38 H new ATOM 0 HG2 GLN A 327 9.959 -1.576 -1.142 1.00 1.63 H new ATOM 0 HG3 GLN A 327 8.778 -2.834 -0.836 1.00 1.63 H new ATOM 0 HE21 GLN A 327 9.369 -0.378 0.679 1.00 1.90 H new ATOM 0 HE22 GLN A 327 9.776 -0.898 2.317 1.00 1.90 H new ATOM 240 N ALA A 328 9.888 -5.729 -3.006 1.00 0.82 N ATOM 241 CA ALA A 328 9.024 -6.217 -4.071 1.00 0.84 C ATOM 242 C ALA A 328 8.303 -7.451 -3.619 1.00 0.70 C ATOM 243 O ALA A 328 7.118 -7.642 -3.878 1.00 0.80 O ATOM 244 CB ALA A 328 9.822 -6.588 -5.296 1.00 0.98 C ATOM 0 H ALA A 328 10.859 -5.587 -3.284 1.00 0.82 H new ATOM 0 HA ALA A 328 8.324 -5.417 -4.312 1.00 0.84 H new ATOM 0 HB1 ALA A 328 9.149 -6.949 -6.073 1.00 0.98 H new ATOM 0 HB2 ALA A 328 10.359 -5.712 -5.659 1.00 0.98 H new ATOM 0 HB3 ALA A 328 10.536 -7.372 -5.042 1.00 0.98 H new ATOM 250 N ALA A 329 9.049 -8.295 -2.946 1.00 0.61 N ATOM 251 CA ALA A 329 8.535 -9.560 -2.532 1.00 0.69 C ATOM 252 C ALA A 329 7.720 -9.391 -1.258 1.00 0.55 C ATOM 253 O ALA A 329 6.721 -10.073 -1.027 1.00 0.63 O ATOM 254 CB ALA A 329 9.651 -10.576 -2.350 1.00 0.92 C ATOM 0 H ALA A 329 10.017 -8.119 -2.677 1.00 0.61 H new ATOM 0 HA ALA A 329 7.880 -9.946 -3.313 1.00 0.69 H new ATOM 0 HB1 ALA A 329 9.227 -11.529 -2.034 1.00 0.92 H new ATOM 0 HB2 ALA A 329 10.180 -10.709 -3.294 1.00 0.92 H new ATOM 0 HB3 ALA A 329 10.347 -10.219 -1.591 1.00 0.92 H new ATOM 260 N LEU A 330 8.183 -8.454 -0.443 1.00 0.46 N ATOM 261 CA LEU A 330 7.544 -8.070 0.804 1.00 0.45 C ATOM 262 C LEU A 330 6.198 -7.401 0.530 1.00 0.41 C ATOM 263 O LEU A 330 5.454 -7.078 1.457 1.00 0.46 O ATOM 264 CB LEU A 330 8.458 -7.111 1.576 1.00 0.59 C ATOM 265 CG LEU A 330 8.097 -6.914 3.052 1.00 0.93 C ATOM 266 CD1 LEU A 330 8.222 -8.224 3.817 1.00 1.52 C ATOM 267 CD2 LEU A 330 8.973 -5.841 3.677 1.00 1.59 C ATOM 0 H LEU A 330 9.035 -7.928 -0.637 1.00 0.46 H new ATOM 0 HA LEU A 330 7.371 -8.965 1.402 1.00 0.45 H new ATOM 0 HB2 LEU A 330 9.481 -7.481 1.515 1.00 0.59 H new ATOM 0 HB3 LEU A 330 8.440 -6.140 1.081 1.00 0.59 H new ATOM 0 HG LEU A 330 7.059 -6.585 3.109 1.00 0.93 H new ATOM 0 HD11 LEU A 330 7.961 -8.061 4.863 1.00 1.52 H new ATOM 0 HD12 LEU A 330 7.547 -8.963 3.386 1.00 1.52 H new ATOM 0 HD13 LEU A 330 9.248 -8.587 3.751 1.00 1.52 H new ATOM 0 HD21 LEU A 330 8.702 -5.715 4.725 1.00 1.59 H new ATOM 0 HD22 LEU A 330 10.019 -6.138 3.606 1.00 1.59 H new ATOM 0 HD23 LEU A 330 8.827 -4.899 3.149 1.00 1.59 H new ATOM 279 N GLN A 331 5.923 -7.161 -0.753 1.00 0.46 N ATOM 280 CA GLN A 331 4.681 -6.535 -1.199 1.00 0.59 C ATOM 281 C GLN A 331 3.449 -7.183 -0.557 1.00 0.59 C ATOM 282 O GLN A 331 2.425 -6.530 -0.374 1.00 0.70 O ATOM 283 CB GLN A 331 4.575 -6.600 -2.726 1.00 0.77 C ATOM 284 CG GLN A 331 3.256 -6.082 -3.282 1.00 1.46 C ATOM 285 CD GLN A 331 3.251 -6.016 -4.794 1.00 1.83 C ATOM 286 OE1 GLN A 331 2.919 -6.989 -5.471 1.00 2.27 O ATOM 287 NE2 GLN A 331 3.602 -4.861 -5.333 1.00 2.41 N ATOM 0 H GLN A 331 6.560 -7.397 -1.514 1.00 0.46 H new ATOM 0 HA GLN A 331 4.707 -5.493 -0.881 1.00 0.59 H new ATOM 0 HB2 GLN A 331 5.391 -6.023 -3.161 1.00 0.77 H new ATOM 0 HB3 GLN A 331 4.710 -7.634 -3.045 1.00 0.77 H new ATOM 0 HG2 GLN A 331 2.445 -6.729 -2.947 1.00 1.46 H new ATOM 0 HG3 GLN A 331 3.060 -5.089 -2.877 1.00 1.46 H new ATOM 0 HE21 GLN A 331 3.870 -4.080 -4.735 1.00 2.41 H new ATOM 0 HE22 GLN A 331 3.604 -4.751 -6.347 1.00 2.41 H new ATOM 296 N SER A 332 3.566 -8.459 -0.209 1.00 0.53 N ATOM 297 CA SER A 332 2.506 -9.173 0.489 1.00 0.59 C ATOM 298 C SER A 332 2.064 -8.406 1.740 1.00 0.58 C ATOM 299 O SER A 332 0.873 -8.210 1.974 1.00 0.67 O ATOM 300 CB SER A 332 3.004 -10.569 0.863 1.00 0.63 C ATOM 301 OG SER A 332 4.283 -10.495 1.475 1.00 1.46 O ATOM 0 H SER A 332 4.393 -9.024 -0.402 1.00 0.53 H new ATOM 0 HA SER A 332 1.641 -9.261 -0.168 1.00 0.59 H new ATOM 0 HB2 SER A 332 2.296 -11.044 1.543 1.00 0.63 H new ATOM 0 HB3 SER A 332 3.057 -11.193 -0.029 1.00 0.63 H new ATOM 0 HG SER A 332 4.586 -11.397 1.710 1.00 1.46 H new ATOM 307 N SER A 333 3.038 -7.973 2.530 1.00 0.54 N ATOM 308 CA SER A 333 2.772 -7.220 3.745 1.00 0.62 C ATOM 309 C SER A 333 2.756 -5.715 3.470 1.00 0.65 C ATOM 310 O SER A 333 1.847 -5.002 3.896 1.00 0.70 O ATOM 311 CB SER A 333 3.834 -7.541 4.795 1.00 0.74 C ATOM 312 OG SER A 333 3.984 -8.939 4.966 1.00 1.39 O ATOM 0 H SER A 333 4.028 -8.133 2.347 1.00 0.54 H new ATOM 0 HA SER A 333 1.789 -7.510 4.117 1.00 0.62 H new ATOM 0 HB2 SER A 333 4.787 -7.105 4.496 1.00 0.74 H new ATOM 0 HB3 SER A 333 3.558 -7.084 5.745 1.00 0.74 H new ATOM 0 HG SER A 333 4.671 -9.114 5.642 1.00 1.39 H new ATOM 318 N TRP A 334 3.754 -5.243 2.736 1.00 0.67 N ATOM 319 CA TRP A 334 3.978 -3.811 2.565 1.00 0.77 C ATOM 320 C TRP A 334 3.160 -3.243 1.405 1.00 0.76 C ATOM 321 O TRP A 334 2.456 -2.245 1.562 1.00 0.83 O ATOM 322 CB TRP A 334 5.476 -3.563 2.343 1.00 0.89 C ATOM 323 CG TRP A 334 5.830 -2.161 1.942 1.00 1.04 C ATOM 324 CD1 TRP A 334 5.978 -1.079 2.762 1.00 1.68 C ATOM 325 CD2 TRP A 334 6.095 -1.696 0.614 1.00 1.63 C ATOM 326 NE1 TRP A 334 6.317 0.029 2.023 1.00 2.16 N ATOM 327 CE2 TRP A 334 6.391 -0.325 0.701 1.00 2.03 C ATOM 328 CE3 TRP A 334 6.101 -2.307 -0.642 1.00 2.43 C ATOM 329 CZ2 TRP A 334 6.697 0.444 -0.421 1.00 2.72 C ATOM 330 CZ3 TRP A 334 6.407 -1.546 -1.751 1.00 3.17 C ATOM 331 CH2 TRP A 334 6.699 -0.181 -1.635 1.00 3.18 C ATOM 0 H TRP A 334 4.426 -5.833 2.246 1.00 0.67 H new ATOM 0 HA TRP A 334 3.648 -3.297 3.468 1.00 0.77 H new ATOM 0 HB2 TRP A 334 6.010 -3.809 3.261 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.833 -4.247 1.573 1.00 0.89 H new ATOM 0 HD1 TRP A 334 5.848 -1.092 3.834 1.00 1.68 H new ATOM 0 HE1 TRP A 334 6.486 0.963 2.397 1.00 2.16 H new ATOM 0 HE3 TRP A 334 5.870 -3.357 -0.743 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 6.924 1.496 -0.333 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 6.422 -2.011 -2.726 1.00 3.17 H new ATOM 0 HH2 TRP A 334 6.930 0.388 -2.523 1.00 3.18 H new ATOM 342 N GLY A 335 3.240 -3.892 0.252 1.00 0.74 N ATOM 343 CA GLY A 335 2.550 -3.407 -0.934 1.00 0.83 C ATOM 344 C GLY A 335 1.042 -3.495 -0.806 1.00 0.76 C ATOM 345 O GLY A 335 0.310 -2.718 -1.424 1.00 0.80 O ATOM 0 H GLY A 335 3.773 -4.751 0.113 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.836 -2.371 -1.118 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.872 -3.986 -1.800 1.00 0.83 H new ATOM 349 N MET A 336 0.586 -4.449 -0.005 1.00 0.70 N ATOM 350 CA MET A 336 -0.839 -4.667 0.221 1.00 0.70 C ATOM 351 C MET A 336 -1.511 -3.424 0.806 1.00 0.61 C ATOM 352 O MET A 336 -2.723 -3.274 0.699 1.00 0.61 O ATOM 353 CB MET A 336 -1.072 -5.857 1.152 1.00 0.80 C ATOM 354 CG MET A 336 -2.541 -6.247 1.285 1.00 0.93 C ATOM 355 SD MET A 336 -2.813 -7.578 2.471 1.00 1.58 S ATOM 356 CE MET A 336 -2.088 -6.874 3.951 1.00 2.31 C ATOM 0 H MET A 336 1.191 -5.093 0.506 1.00 0.70 H new ATOM 0 HA MET A 336 -1.286 -4.880 -0.750 1.00 0.70 H new ATOM 0 HB2 MET A 336 -0.509 -6.714 0.782 1.00 0.80 H new ATOM 0 HB3 MET A 336 -0.677 -5.619 2.139 1.00 0.80 H new ATOM 0 HG2 MET A 336 -3.117 -5.373 1.590 1.00 0.93 H new ATOM 0 HG3 MET A 336 -2.919 -6.554 0.310 1.00 0.93 H new ATOM 0 HE1 MET A 336 -2.516 -7.355 4.830 1.00 2.31 H new ATOM 0 HE2 MET A 336 -1.010 -7.033 3.939 1.00 2.31 H new ATOM 0 HE3 MET A 336 -2.297 -5.805 3.985 1.00 2.31 H new ATOM 366 N MET A 337 -0.727 -2.547 1.435 1.00 0.61 N ATOM 367 CA MET A 337 -1.268 -1.319 2.025 1.00 0.62 C ATOM 368 C MET A 337 -2.113 -0.554 1.007 1.00 0.56 C ATOM 369 O MET A 337 -3.258 -0.200 1.278 1.00 0.59 O ATOM 370 CB MET A 337 -0.134 -0.425 2.541 1.00 0.74 C ATOM 371 CG MET A 337 -0.621 0.861 3.192 1.00 1.19 C ATOM 372 SD MET A 337 0.728 1.900 3.789 1.00 2.22 S ATOM 373 CE MET A 337 1.589 2.257 2.261 1.00 3.15 C ATOM 0 H MET A 337 0.280 -2.662 1.549 1.00 0.61 H new ATOM 0 HA MET A 337 -1.905 -1.601 2.864 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.460 -0.986 3.263 1.00 0.74 H new ATOM 0 HB3 MET A 337 0.527 -0.175 1.711 1.00 0.74 H new ATOM 0 HG2 MET A 337 -1.216 1.424 2.473 1.00 1.19 H new ATOM 0 HG3 MET A 337 -1.279 0.614 4.025 1.00 1.19 H new ATOM 0 HE1 MET A 337 2.209 3.144 2.391 1.00 3.15 H new ATOM 0 HE2 MET A 337 2.220 1.410 1.992 1.00 3.15 H new ATOM 0 HE3 MET A 337 0.863 2.435 1.467 1.00 3.15 H new ATOM 383 N GLY A 338 -1.553 -0.340 -0.178 1.00 0.60 N ATOM 384 CA GLY A 338 -2.284 0.337 -1.235 1.00 0.66 C ATOM 385 C GLY A 338 -3.391 -0.518 -1.800 1.00 0.57 C ATOM 386 O GLY A 338 -4.450 -0.007 -2.136 1.00 0.58 O ATOM 0 H GLY A 338 -0.605 -0.623 -0.427 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.705 1.264 -0.847 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.595 0.610 -2.034 1.00 0.66 H new ATOM 390 N MET A 339 -3.163 -1.823 -1.882 1.00 0.58 N ATOM 391 CA MET A 339 -4.178 -2.735 -2.395 1.00 0.66 C ATOM 392 C MET A 339 -5.398 -2.706 -1.493 1.00 0.54 C ATOM 393 O MET A 339 -6.538 -2.666 -1.957 1.00 0.62 O ATOM 394 CB MET A 339 -3.645 -4.158 -2.424 1.00 0.85 C ATOM 395 CG MET A 339 -2.300 -4.308 -3.119 1.00 1.24 C ATOM 396 SD MET A 339 -1.669 -5.996 -3.064 1.00 2.05 S ATOM 397 CE MET A 339 -2.890 -6.845 -4.061 1.00 2.55 C ATOM 0 H MET A 339 -2.291 -2.271 -1.602 1.00 0.58 H new ATOM 0 HA MET A 339 -4.442 -2.418 -3.404 1.00 0.66 H new ATOM 0 HB2 MET A 339 -3.554 -4.521 -1.400 1.00 0.85 H new ATOM 0 HB3 MET A 339 -4.373 -4.796 -2.925 1.00 0.85 H new ATOM 0 HG2 MET A 339 -2.397 -3.995 -4.159 1.00 1.24 H new ATOM 0 HG3 MET A 339 -1.578 -3.640 -2.651 1.00 1.24 H new ATOM 0 HE1 MET A 339 -2.496 -7.812 -4.374 1.00 2.55 H new ATOM 0 HE2 MET A 339 -3.797 -6.996 -3.475 1.00 2.55 H new ATOM 0 HE3 MET A 339 -3.122 -6.245 -4.941 1.00 2.55 H new ATOM 407 N LEU A 340 -5.135 -2.702 -0.195 1.00 0.46 N ATOM 408 CA LEU A 340 -6.184 -2.731 0.797 1.00 0.58 C ATOM 409 C LEU A 340 -6.896 -1.382 0.845 1.00 0.56 C ATOM 410 O LEU A 340 -8.115 -1.315 0.977 1.00 0.69 O ATOM 411 CB LEU A 340 -5.607 -3.068 2.174 1.00 0.73 C ATOM 412 CG LEU A 340 -6.634 -3.176 3.304 1.00 1.13 C ATOM 413 CD1 LEU A 340 -7.617 -4.302 3.034 1.00 1.60 C ATOM 414 CD2 LEU A 340 -5.936 -3.384 4.637 1.00 1.76 C ATOM 0 H LEU A 340 -4.192 -2.679 0.193 1.00 0.46 H new ATOM 0 HA LEU A 340 -6.903 -3.503 0.521 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -5.069 -4.013 2.103 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -4.877 -2.304 2.441 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.193 -2.241 3.348 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -8.337 -4.360 3.850 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -8.143 -4.109 2.099 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -7.077 -5.246 2.959 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -6.680 -3.459 5.430 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -5.350 -4.303 4.602 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -5.276 -2.540 4.838 1.00 1.76 H new ATOM 426 N ALA A 341 -6.114 -0.311 0.729 1.00 0.52 N ATOM 427 CA ALA A 341 -6.650 1.045 0.745 1.00 0.69 C ATOM 428 C ALA A 341 -7.448 1.334 -0.519 1.00 0.70 C ATOM 429 O ALA A 341 -8.449 2.054 -0.483 1.00 0.88 O ATOM 430 CB ALA A 341 -5.531 2.066 0.903 1.00 0.82 C ATOM 0 H ALA A 341 -5.101 -0.359 0.622 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.321 1.126 1.600 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -5.954 3.071 0.912 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -5.003 1.886 1.840 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.834 1.974 0.070 1.00 0.82 H new ATOM 436 N SER A 342 -7.006 0.767 -1.639 1.00 0.64 N ATOM 437 CA SER A 342 -7.689 0.968 -2.909 1.00 0.84 C ATOM 438 C SER A 342 -9.033 0.239 -2.912 1.00 0.86 C ATOM 439 O SER A 342 -10.045 0.781 -3.358 1.00 1.04 O ATOM 440 CB SER A 342 -6.823 0.492 -4.078 1.00 1.02 C ATOM 441 OG SER A 342 -5.594 1.198 -4.117 1.00 1.61 O ATOM 0 H SER A 342 -6.182 0.168 -1.691 1.00 0.64 H new ATOM 0 HA SER A 342 -7.869 2.036 -3.032 1.00 0.84 H new ATOM 0 HB2 SER A 342 -6.630 -0.577 -3.982 1.00 1.02 H new ATOM 0 HB3 SER A 342 -7.360 0.636 -5.016 1.00 1.02 H new ATOM 0 HG SER A 342 -5.023 0.901 -3.378 1.00 1.61 H new ATOM 447 N GLN A 343 -9.028 -0.988 -2.393 1.00 0.77 N ATOM 448 CA GLN A 343 -10.251 -1.775 -2.238 1.00 0.94 C ATOM 449 C GLN A 343 -11.106 -1.188 -1.115 1.00 1.02 C ATOM 450 O GLN A 343 -12.311 -1.450 -1.016 1.00 1.20 O ATOM 451 CB GLN A 343 -9.891 -3.236 -1.931 1.00 1.05 C ATOM 452 CG GLN A 343 -11.086 -4.165 -1.775 1.00 1.73 C ATOM 453 CD GLN A 343 -11.872 -4.343 -3.060 1.00 2.21 C ATOM 454 OE1 GLN A 343 -12.819 -3.607 -3.331 1.00 2.89 O ATOM 455 NE2 GLN A 343 -11.479 -5.322 -3.860 1.00 2.59 N ATOM 0 H GLN A 343 -8.184 -1.462 -2.071 1.00 0.77 H new ATOM 0 HA GLN A 343 -10.823 -1.742 -3.165 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -9.255 -3.615 -2.731 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -9.302 -3.266 -1.014 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -10.739 -5.139 -1.430 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -11.747 -3.771 -1.003 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -10.688 -5.909 -3.597 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -11.967 -5.489 -4.740 1.00 2.59 H new ATOM 464 N GLN A 344 -10.443 -0.374 -0.289 1.00 1.01 N ATOM 465 CA GLN A 344 -11.046 0.299 0.858 1.00 1.26 C ATOM 466 C GLN A 344 -11.233 -0.662 2.024 1.00 1.63 C ATOM 467 O GLN A 344 -11.767 -1.762 1.877 1.00 2.07 O ATOM 468 CB GLN A 344 -12.366 0.989 0.483 1.00 1.72 C ATOM 469 CG GLN A 344 -12.179 2.124 -0.509 1.00 1.96 C ATOM 470 CD GLN A 344 -13.478 2.818 -0.868 1.00 2.53 C ATOM 471 OE1 GLN A 344 -14.408 2.887 -0.065 1.00 3.07 O ATOM 472 NE2 GLN A 344 -13.545 3.341 -2.081 1.00 3.10 N ATOM 0 H GLN A 344 -9.452 -0.162 -0.404 1.00 1.01 H new ATOM 0 HA GLN A 344 -10.355 1.079 1.178 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -13.048 0.252 0.059 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -12.837 1.377 1.386 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -11.487 2.855 -0.090 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -11.719 1.733 -1.417 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -12.750 3.261 -2.715 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -14.391 3.824 -2.382 1.00 3.10 H new