USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 149 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 12 CYS SG : rot 144:sc= 1.7 USER MOD Set 1.2: A 15 CYS SG : rot -45:sc= 1.25 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.761 K(o=3.5,f=-2.6) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.214 K(o=3.5,f=-2.9!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -153:sc= -1.6 (180deg=-3.74) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.464 K(o=0.46,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.209 -5.932 -3.704 1.00 0.00 N ATOM 103 CA MET A 10 -2.233 -4.952 -4.197 1.00 0.00 C ATOM 104 C MET A 10 -0.883 -5.174 -3.493 1.00 0.00 C ATOM 105 O MET A 10 -0.877 -5.367 -2.276 1.00 0.00 O ATOM 106 CB MET A 10 -2.822 -3.557 -3.913 1.00 0.00 C ATOM 107 CG MET A 10 -2.275 -2.407 -4.765 1.00 0.00 C ATOM 108 SD MET A 10 -0.506 -2.004 -4.687 1.00 0.00 S ATOM 109 CE MET A 10 -0.168 -2.000 -2.901 1.00 0.00 C ATOM 0 HA MET A 10 -2.048 -5.055 -5.266 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.902 -3.605 -4.055 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.649 -3.319 -2.864 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.515 -2.628 -5.805 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.828 -1.507 -4.494 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.671 -1.337 -2.691 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.050 -1.650 -2.365 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.078 -3.011 -2.575 1.00 0.00 H new ATOM 119 N LYS A 11 0.250 -5.089 -4.208 1.00 0.00 N ATOM 120 CA LYS A 11 1.620 -5.144 -3.642 1.00 0.00 C ATOM 121 C LYS A 11 2.380 -3.816 -3.804 1.00 0.00 C ATOM 122 O LYS A 11 2.429 -3.264 -4.905 1.00 0.00 O ATOM 123 CB LYS A 11 2.393 -6.302 -4.288 1.00 0.00 C ATOM 124 CG LYS A 11 3.675 -6.623 -3.506 1.00 0.00 C ATOM 125 CD LYS A 11 4.380 -7.853 -4.090 1.00 0.00 C ATOM 126 CE LYS A 11 5.577 -8.230 -3.211 1.00 0.00 C ATOM 127 NZ LYS A 11 6.183 -9.511 -3.651 1.00 0.00 N ATOM 0 H LYS A 11 0.246 -4.977 -5.222 1.00 0.00 H new ATOM 0 HA LYS A 11 1.533 -5.316 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.758 -7.187 -4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.647 -6.044 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.348 -5.766 -3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.432 -6.802 -2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.683 -8.689 -4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.715 -7.644 -5.106 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.325 -7.438 -3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.257 -8.314 -2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.991 -9.741 -3.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.474 -10.270 -3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.509 -9.421 -4.634 1.00 0.00 H new ATOM 141 N CYS A 12 2.994 -3.330 -2.722 1.00 0.00 N ATOM 142 CA CYS A 12 3.674 -2.033 -2.643 1.00 0.00 C ATOM 143 C CYS A 12 4.774 -1.863 -3.722 1.00 0.00 C ATOM 144 O CYS A 12 5.517 -2.814 -4.005 1.00 0.00 O ATOM 145 CB CYS A 12 4.235 -1.926 -1.219 1.00 0.00 C ATOM 146 SG CYS A 12 5.254 -0.432 -0.956 1.00 0.00 S ATOM 0 H CYS A 12 3.033 -3.848 -1.844 1.00 0.00 H new ATOM 0 HA CYS A 12 2.972 -1.224 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.408 -1.923 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.836 -2.810 -1.005 1.00 0.00 H new ATOM 0 HG CYS A 12 5.058 0.021 0.247 1.00 0.00 H new ATOM 151 N PRO A 13 4.912 -0.664 -4.328 1.00 0.00 N ATOM 152 CA PRO A 13 5.925 -0.404 -5.347 1.00 0.00 C ATOM 153 C PRO A 13 7.357 -0.262 -4.790 1.00 0.00 C ATOM 154 O PRO A 13 8.298 -0.133 -5.577 1.00 0.00 O ATOM 155 CB PRO A 13 5.434 0.831 -6.112 1.00 0.00 C ATOM 156 CG PRO A 13 4.499 1.552 -5.145 1.00 0.00 C ATOM 157 CD PRO A 13 4.018 0.477 -4.179 1.00 0.00 C ATOM 0 HA PRO A 13 6.027 -1.260 -6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.267 1.470 -6.405 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.913 0.547 -7.026 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.019 2.352 -4.617 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.663 2.010 -5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.032 0.846 -3.154 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.990 0.192 -4.401 1.00 0.00 H new ATOM 165 N TYR A 14 7.547 -0.309 -3.460 1.00 0.00 N ATOM 166 CA TYR A 14 8.855 -0.161 -2.793 1.00 0.00 C ATOM 167 C TYR A 14 9.229 -1.320 -1.852 1.00 0.00 C ATOM 168 O TYR A 14 10.425 -1.580 -1.675 1.00 0.00 O ATOM 169 CB TYR A 14 8.876 1.152 -2.002 1.00 0.00 C ATOM 170 CG TYR A 14 8.839 2.410 -2.847 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.609 2.888 -3.331 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.031 3.100 -3.144 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.572 4.032 -4.155 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.995 4.263 -3.937 1.00 0.00 C ATOM 175 CZ TYR A 14 8.766 4.723 -4.457 1.00 0.00 C ATOM 176 OH TYR A 14 8.743 5.823 -5.259 1.00 0.00 O ATOM 0 H TYR A 14 6.780 -0.454 -2.804 1.00 0.00 H new ATOM 0 HA TYR A 14 9.598 -0.165 -3.590 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.023 1.163 -1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.775 1.173 -1.385 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.692 2.379 -3.072 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.974 2.736 -2.763 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.631 4.379 -4.555 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.907 4.802 -4.147 1.00 0.00 H new ATOM 0 HH TYR A 14 9.653 6.173 -5.360 1.00 0.00 H new ATOM 186 N CYS A 15 8.251 -2.011 -1.249 1.00 0.00 N ATOM 187 CA CYS A 15 8.479 -3.121 -0.310 1.00 0.00 C ATOM 188 C CYS A 15 7.559 -4.339 -0.553 1.00 0.00 C ATOM 189 O CYS A 15 6.788 -4.396 -1.514 1.00 0.00 O ATOM 190 CB CYS A 15 8.451 -2.590 1.138 1.00 0.00 C ATOM 191 SG CYS A 15 6.774 -2.210 1.724 1.00 0.00 S ATOM 0 H CYS A 15 7.262 -1.812 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 15 9.475 -3.523 -0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.902 -3.330 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.064 -1.691 1.201 1.00 0.00 H new ATOM 0 HG CYS A 15 6.132 -1.552 0.805 1.00 0.00 H new ATOM 196 N ASP A 16 7.679 -5.355 0.303 1.00 0.00 N ATOM 197 CA ASP A 16 6.928 -6.614 0.226 1.00 0.00 C ATOM 198 C ASP A 16 5.503 -6.546 0.820 1.00 0.00 C ATOM 199 O ASP A 16 4.785 -7.545 0.795 1.00 0.00 O ATOM 200 CB ASP A 16 7.762 -7.739 0.862 1.00 0.00 C ATOM 201 CG ASP A 16 7.936 -7.566 2.382 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.764 -6.721 2.800 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.268 -8.285 3.163 1.00 0.00 O ATOM 0 H ASP A 16 8.321 -5.326 1.095 1.00 0.00 H new ATOM 0 HA ASP A 16 6.764 -6.826 -0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.283 -8.698 0.662 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.744 -7.769 0.390 1.00 0.00 H new ATOM 208 N PHE A 17 5.079 -5.394 1.353 1.00 0.00 N ATOM 209 CA PHE A 17 3.792 -5.231 2.043 1.00 0.00 C ATOM 210 C PHE A 17 2.576 -5.183 1.090 1.00 0.00 C ATOM 211 O PHE A 17 2.670 -4.713 -0.050 1.00 0.00 O ATOM 212 CB PHE A 17 3.872 -3.990 2.944 1.00 0.00 C ATOM 213 CG PHE A 17 2.730 -3.849 3.933 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.662 -4.697 5.056 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.742 -2.866 3.740 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.607 -4.564 5.978 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.691 -2.731 4.664 1.00 0.00 C ATOM 218 CZ PHE A 17 0.622 -3.581 5.782 1.00 0.00 C ATOM 0 H PHE A 17 5.628 -4.535 1.317 1.00 0.00 H new ATOM 0 HA PHE A 17 3.620 -6.119 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.811 -4.019 3.496 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.900 -3.101 2.313 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.421 -5.450 5.210 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.791 -2.214 2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.554 -5.217 6.836 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.064 -1.974 4.515 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.187 -3.478 6.490 1.00 0.00 H new ATOM 228 N TYR A 18 1.420 -5.651 1.579 1.00 0.00 N ATOM 229 CA TYR A 18 0.162 -5.771 0.824 1.00 0.00 C ATOM 230 C TYR A 18 -0.951 -4.821 1.283 1.00 0.00 C ATOM 231 O TYR A 18 -1.057 -4.482 2.463 1.00 0.00 O ATOM 232 CB TYR A 18 -0.335 -7.222 0.869 1.00 0.00 C ATOM 233 CG TYR A 18 0.605 -8.163 0.154 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.574 -8.225 -1.249 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.577 -8.882 0.873 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.540 -8.970 -1.942 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.535 -9.644 0.183 1.00 0.00 C ATOM 238 CZ TYR A 18 2.528 -9.686 -1.230 1.00 0.00 C ATOM 239 OH TYR A 18 3.473 -10.407 -1.896 1.00 0.00 O ATOM 0 H TYR A 18 1.330 -5.968 2.544 1.00 0.00 H new ATOM 0 HA TYR A 18 0.399 -5.474 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.443 -7.536 1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.324 -7.281 0.414 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.195 -7.698 -1.795 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.587 -8.848 1.952 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.528 -8.996 -3.022 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.279 -10.200 0.734 1.00 0.00 H new ATOM 0 HH TYR A 18 4.073 -10.835 -1.250 1.00 0.00 H new ATOM 352 N LEU A 26 -3.068 3.654 0.743 1.00 0.00 N ATOM 353 CA LEU A 26 -1.844 3.187 0.084 1.00 0.00 C ATOM 354 C LEU A 26 -0.905 4.351 -0.275 1.00 0.00 C ATOM 355 O LEU A 26 0.308 4.252 -0.092 1.00 0.00 O ATOM 356 CB LEU A 26 -2.251 2.376 -1.161 1.00 0.00 C ATOM 357 CG LEU A 26 -1.094 1.999 -2.103 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.037 1.131 -1.421 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.658 1.254 -3.311 1.00 0.00 C ATOM 0 HA LEU A 26 -1.280 2.553 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.745 1.461 -0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.986 2.951 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.604 2.924 -2.408 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.755 0.896 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.385 1.671 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.496 0.207 -1.070 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.844 0.983 -3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.168 0.351 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.365 1.896 -3.837 1.00 0.00 H new ATOM 371 N GLN A 27 -1.445 5.477 -0.748 1.00 0.00 N ATOM 372 CA GLN A 27 -0.661 6.641 -1.148 1.00 0.00 C ATOM 373 C GLN A 27 0.156 7.219 0.021 1.00 0.00 C ATOM 374 O GLN A 27 1.283 7.664 -0.203 1.00 0.00 O ATOM 375 CB GLN A 27 -1.620 7.666 -1.776 1.00 0.00 C ATOM 376 CG GLN A 27 -0.943 8.943 -2.280 1.00 0.00 C ATOM 377 CD GLN A 27 0.096 8.693 -3.375 1.00 0.00 C ATOM 378 OE1 GLN A 27 -0.194 8.717 -4.564 1.00 0.00 O ATOM 379 NE2 GLN A 27 1.336 8.427 -3.022 1.00 0.00 N ATOM 0 H GLN A 27 -2.450 5.604 -0.864 1.00 0.00 H new ATOM 0 HA GLN A 27 0.085 6.352 -1.888 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.142 7.194 -2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.375 7.937 -1.039 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.705 9.622 -2.662 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.461 9.444 -1.441 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.591 8.404 -2.035 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.041 8.244 -3.736 1.00 0.00 H new ATOM 388 N ARG A 28 -0.344 7.135 1.263 1.00 0.00 N ATOM 389 CA ARG A 28 0.399 7.504 2.482 1.00 0.00 C ATOM 390 C ARG A 28 1.561 6.547 2.775 1.00 0.00 C ATOM 391 O ARG A 28 2.658 7.004 3.091 1.00 0.00 O ATOM 392 CB ARG A 28 -0.595 7.595 3.655 1.00 0.00 C ATOM 393 CG ARG A 28 0.051 8.158 4.930 1.00 0.00 C ATOM 394 CD ARG A 28 -0.996 8.308 6.041 1.00 0.00 C ATOM 395 NE ARG A 28 -0.392 8.813 7.291 1.00 0.00 N ATOM 396 CZ ARG A 28 -0.187 10.072 7.635 1.00 0.00 C ATOM 397 NH1 ARG A 28 -0.512 11.072 6.862 1.00 0.00 N ATOM 398 NH2 ARG A 28 0.358 10.359 8.783 1.00 0.00 N ATOM 0 H ARG A 28 -1.290 6.804 1.454 1.00 0.00 H new ATOM 0 HA ARG A 28 0.866 8.477 2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.435 8.227 3.367 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.999 6.604 3.863 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.851 7.496 5.263 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.506 9.126 4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.780 8.990 5.713 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.470 7.344 6.228 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.099 8.108 7.967 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.942 10.896 5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.336 12.030 7.166 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.628 9.610 9.421 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.514 11.333 9.044 1.00 0.00 H new ATOM 412 N HIS A 29 1.359 5.238 2.610 1.00 0.00 N ATOM 413 CA HIS A 29 2.419 4.225 2.736 1.00 0.00 C ATOM 414 C HIS A 29 3.512 4.394 1.660 1.00 0.00 C ATOM 415 O HIS A 29 4.696 4.197 1.935 1.00 0.00 O ATOM 416 CB HIS A 29 1.779 2.828 2.688 1.00 0.00 C ATOM 417 CG HIS A 29 2.771 1.690 2.743 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.207 1.041 3.876 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.394 1.101 1.678 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.082 0.091 3.509 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.262 0.099 2.167 1.00 0.00 N ATOM 0 H HIS A 29 0.446 4.843 2.383 1.00 0.00 H new ATOM 0 HA HIS A 29 2.923 4.355 3.694 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.084 2.730 3.522 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.193 2.740 1.773 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.915 1.247 4.831 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.248 1.358 0.639 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.575 -0.587 4.191 1.00 0.00 H new ATOM 429 N ILE A 30 3.144 4.814 0.448 1.00 0.00 N ATOM 430 CA ILE A 30 4.095 5.112 -0.633 1.00 0.00 C ATOM 431 C ILE A 30 4.861 6.412 -0.369 1.00 0.00 C ATOM 432 O ILE A 30 6.091 6.427 -0.427 1.00 0.00 O ATOM 433 CB ILE A 30 3.357 5.138 -1.983 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.922 3.706 -2.354 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.258 5.743 -3.069 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.986 3.678 -3.560 1.00 0.00 C ATOM 0 H ILE A 30 2.170 4.959 0.184 1.00 0.00 H new ATOM 0 HA ILE A 30 4.843 4.320 -0.669 1.00 0.00 H new ATOM 0 HB ILE A 30 2.468 5.763 -1.903 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.805 3.105 -2.569 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.424 3.247 -1.500 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.724 5.756 -4.019 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.529 6.762 -2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.162 5.142 -3.169 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.708 2.647 -3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.089 4.256 -3.338 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.492 4.111 -4.423 1.00 0.00 H new ATOM 448 N TRP A 31 4.152 7.486 -0.019 1.00 0.00 N ATOM 449 CA TRP A 31 4.759 8.760 0.398 1.00 0.00 C ATOM 450 C TRP A 31 5.769 8.593 1.549 1.00 0.00 C ATOM 451 O TRP A 31 6.744 9.342 1.632 1.00 0.00 O ATOM 452 CB TRP A 31 3.651 9.744 0.802 1.00 0.00 C ATOM 453 CG TRP A 31 2.948 10.460 -0.311 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.455 10.711 -1.540 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.619 11.071 -0.302 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.541 11.417 -2.287 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.387 11.672 -1.577 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.584 11.185 0.654 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.194 12.338 -1.892 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.620 11.851 0.349 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.818 12.425 -0.920 1.00 0.00 C ATOM 0 H TRP A 31 3.132 7.501 -0.015 1.00 0.00 H new ATOM 0 HA TRP A 31 5.318 9.150 -0.452 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.905 9.198 1.380 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.085 10.491 1.467 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.432 10.403 -1.883 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.698 11.716 -3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.718 10.754 1.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.054 12.778 -2.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.397 11.921 1.096 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.745 12.931 -1.147 1.00 0.00 H new ATOM 472 N ALA A 32 5.590 7.579 2.397 1.00 0.00 N ATOM 473 CA ALA A 32 6.531 7.246 3.468 1.00 0.00 C ATOM 474 C ALA A 32 7.856 6.657 2.935 1.00 0.00 C ATOM 475 O ALA A 32 8.925 7.006 3.437 1.00 0.00 O ATOM 476 CB ALA A 32 5.837 6.292 4.447 1.00 0.00 C ATOM 0 H ALA A 32 4.780 6.960 2.359 1.00 0.00 H new ATOM 0 HA ALA A 32 6.812 8.163 3.986 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.525 6.033 5.252 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.955 6.778 4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.537 5.386 3.921 1.00 0.00 H new ATOM 482 N HIS A 33 7.812 5.829 1.882 1.00 0.00 N ATOM 483 CA HIS A 33 9.011 5.352 1.175 1.00 0.00 C ATOM 484 C HIS A 33 9.703 6.473 0.378 1.00 0.00 C ATOM 485 O HIS A 33 10.933 6.520 0.314 1.00 0.00 O ATOM 486 CB HIS A 33 8.645 4.193 0.238 1.00 0.00 C ATOM 487 CG HIS A 33 8.187 2.939 0.938 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.955 2.132 1.741 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.978 2.319 0.779 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.237 1.045 2.062 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.018 1.090 1.473 1.00 0.00 N ATOM 0 H HIS A 33 6.940 5.469 1.494 1.00 0.00 H new ATOM 0 HA HIS A 33 9.716 5.005 1.931 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.856 4.525 -0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.512 3.953 -0.378 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.138 2.703 0.219 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.583 0.246 2.701 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.283 0.384 1.521 1.00 0.00 H new ATOM 499 N GLU A 34 8.934 7.417 -0.174 1.00 0.00 N ATOM 500 CA GLU A 34 9.450 8.647 -0.799 1.00 0.00 C ATOM 501 C GLU A 34 9.995 9.687 0.213 1.00 0.00 C ATOM 502 O GLU A 34 10.561 10.706 -0.192 1.00 0.00 O ATOM 503 CB GLU A 34 8.376 9.277 -1.702 1.00 0.00 C ATOM 504 CG GLU A 34 8.027 8.396 -2.909 1.00 0.00 C ATOM 505 CD GLU A 34 7.125 9.161 -3.896 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.888 9.197 -3.693 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.650 9.742 -4.879 1.00 0.00 O ATOM 0 H GLU A 34 7.917 7.350 -0.201 1.00 0.00 H new ATOM 0 HA GLU A 34 10.307 8.345 -1.401 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.475 9.457 -1.116 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.727 10.247 -2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.941 8.081 -3.412 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.521 7.491 -2.572 1.00 0.00 H new ATOM 514 N GLY A 35 9.867 9.439 1.524 1.00 0.00 N ATOM 515 CA GLY A 35 10.426 10.281 2.591 1.00 0.00 C ATOM 516 C GLY A 35 9.674 11.597 2.843 1.00 0.00 C ATOM 517 O GLY A 35 10.267 12.554 3.347 1.00 0.00 O ATOM 0 H GLY A 35 9.360 8.629 1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.441 9.706 3.517 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.462 10.514 2.344 1.00 0.00 H new