USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=7 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 145:sc= 1.97 USER MOD Set 1.2: A 15 CYS SG : rot -49:sc= 1.31 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 1.02 K(o=3.8,f=-3.2) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.467 K(o=3.8,f=-2.4!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 164:sc= 3.02 (180deg=1.8) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.653 USER MOD Single : A 10 MET CE :methyl -160:sc= -0.856 (180deg=-2.83) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.063 -5.813 -4.096 1.00 0.00 N ATOM 103 CA MET A 10 -1.870 -5.240 -4.724 1.00 0.00 C ATOM 104 C MET A 10 -0.652 -5.355 -3.797 1.00 0.00 C ATOM 105 O MET A 10 -0.825 -5.450 -2.579 1.00 0.00 O ATOM 106 CB MET A 10 -2.201 -3.797 -5.136 1.00 0.00 C ATOM 107 CG MET A 10 -1.982 -2.733 -4.050 1.00 0.00 C ATOM 108 SD MET A 10 -0.293 -2.058 -3.976 1.00 0.00 S ATOM 109 CE MET A 10 0.145 -2.376 -2.246 1.00 0.00 C ATOM 0 HA MET A 10 -1.593 -5.795 -5.621 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.594 -3.537 -6.003 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.243 -3.758 -5.453 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.679 -1.913 -4.219 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.228 -3.167 -3.081 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.970 -1.726 -1.954 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.717 -2.176 -1.610 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.446 -3.418 -2.132 1.00 0.00 H new ATOM 119 N LYS A 11 0.566 -5.314 -4.356 1.00 0.00 N ATOM 120 CA LYS A 11 1.847 -5.316 -3.623 1.00 0.00 C ATOM 121 C LYS A 11 2.600 -3.990 -3.812 1.00 0.00 C ATOM 122 O LYS A 11 2.661 -3.465 -4.928 1.00 0.00 O ATOM 123 CB LYS A 11 2.681 -6.524 -4.075 1.00 0.00 C ATOM 124 CG LYS A 11 3.845 -6.830 -3.120 1.00 0.00 C ATOM 125 CD LYS A 11 4.665 -8.013 -3.655 1.00 0.00 C ATOM 126 CE LYS A 11 5.820 -8.401 -2.723 1.00 0.00 C ATOM 127 NZ LYS A 11 5.345 -9.045 -1.475 1.00 0.00 N ATOM 0 H LYS A 11 0.694 -5.277 -5.367 1.00 0.00 H new ATOM 0 HA LYS A 11 1.654 -5.407 -2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.036 -7.399 -4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.075 -6.335 -5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.482 -5.952 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.460 -7.063 -2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.009 -8.873 -3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.065 -7.758 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.493 -9.080 -3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.397 -7.511 -2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.140 -9.527 -1.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.957 -8.321 -0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.604 -9.739 -1.703 1.00 0.00 H new ATOM 141 N CYS A 12 3.173 -3.460 -2.729 1.00 0.00 N ATOM 142 CA CYS A 12 3.812 -2.145 -2.656 1.00 0.00 C ATOM 143 C CYS A 12 4.952 -1.986 -3.689 1.00 0.00 C ATOM 144 O CYS A 12 5.744 -2.916 -3.884 1.00 0.00 O ATOM 145 CB CYS A 12 4.310 -1.989 -1.213 1.00 0.00 C ATOM 146 SG CYS A 12 5.245 -0.444 -0.929 1.00 0.00 S ATOM 0 H CYS A 12 3.205 -3.958 -1.840 1.00 0.00 H new ATOM 0 HA CYS A 12 3.102 -1.357 -2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.456 -2.017 -0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.944 -2.840 -0.961 1.00 0.00 H new ATOM 0 HG CYS A 12 5.009 -0.009 0.273 1.00 0.00 H new ATOM 151 N PRO A 13 5.069 -0.815 -4.351 1.00 0.00 N ATOM 152 CA PRO A 13 6.132 -0.565 -5.322 1.00 0.00 C ATOM 153 C PRO A 13 7.522 -0.350 -4.684 1.00 0.00 C ATOM 154 O PRO A 13 8.504 -0.207 -5.417 1.00 0.00 O ATOM 155 CB PRO A 13 5.644 0.611 -6.177 1.00 0.00 C ATOM 156 CG PRO A 13 4.604 1.328 -5.319 1.00 0.00 C ATOM 157 CD PRO A 13 4.115 0.286 -4.321 1.00 0.00 C ATOM 0 HA PRO A 13 6.306 -1.443 -5.944 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.467 1.277 -6.436 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.209 0.263 -7.114 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.040 2.187 -4.809 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.783 1.703 -5.929 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.050 0.712 -3.320 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.116 -0.062 -4.585 1.00 0.00 H new ATOM 165 N TYR A 14 7.628 -0.349 -3.345 1.00 0.00 N ATOM 166 CA TYR A 14 8.877 -0.111 -2.600 1.00 0.00 C ATOM 167 C TYR A 14 9.229 -1.208 -1.574 1.00 0.00 C ATOM 168 O TYR A 14 10.414 -1.379 -1.274 1.00 0.00 O ATOM 169 CB TYR A 14 8.789 1.243 -1.884 1.00 0.00 C ATOM 170 CG TYR A 14 8.737 2.454 -2.795 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.527 2.795 -3.425 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.887 3.239 -3.011 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.476 3.877 -4.326 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.828 4.354 -3.873 1.00 0.00 C ATOM 175 CZ TYR A 14 8.627 4.663 -4.549 1.00 0.00 C ATOM 176 OH TYR A 14 8.583 5.712 -5.416 1.00 0.00 O ATOM 0 H TYR A 14 6.828 -0.518 -2.735 1.00 0.00 H new ATOM 0 HA TYR A 14 9.677 -0.123 -3.340 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.900 1.245 -1.253 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.650 1.343 -1.223 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.633 2.225 -3.217 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.814 2.987 -2.517 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.557 4.105 -4.846 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.702 4.972 -4.016 1.00 0.00 H new ATOM 0 HH TYR A 14 9.461 6.146 -5.450 1.00 0.00 H new ATOM 186 N CYS A 15 8.244 -1.942 -1.035 1.00 0.00 N ATOM 187 CA CYS A 15 8.456 -2.998 -0.031 1.00 0.00 C ATOM 188 C CYS A 15 7.600 -4.266 -0.260 1.00 0.00 C ATOM 189 O CYS A 15 6.975 -4.455 -1.306 1.00 0.00 O ATOM 190 CB CYS A 15 8.319 -2.397 1.385 1.00 0.00 C ATOM 191 SG CYS A 15 6.589 -2.155 1.888 1.00 0.00 S ATOM 0 H CYS A 15 7.264 -1.818 -1.287 1.00 0.00 H new ATOM 0 HA CYS A 15 9.475 -3.369 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.812 -3.054 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.839 -1.440 1.420 1.00 0.00 H new ATOM 0 HG CYS A 15 5.942 -1.547 0.938 1.00 0.00 H new ATOM 196 N ASP A 16 7.627 -5.179 0.713 1.00 0.00 N ATOM 197 CA ASP A 16 6.952 -6.479 0.668 1.00 0.00 C ATOM 198 C ASP A 16 5.435 -6.408 0.969 1.00 0.00 C ATOM 199 O ASP A 16 4.712 -7.367 0.695 1.00 0.00 O ATOM 200 CB ASP A 16 7.676 -7.413 1.653 1.00 0.00 C ATOM 201 CG ASP A 16 7.207 -8.873 1.559 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.269 -9.453 0.448 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.799 -9.452 2.595 1.00 0.00 O ATOM 0 H ASP A 16 8.137 -5.029 1.584 1.00 0.00 H new ATOM 0 HA ASP A 16 7.009 -6.863 -0.351 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.748 -7.370 1.463 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.517 -7.052 2.669 1.00 0.00 H new ATOM 208 N PHE A 17 4.942 -5.296 1.523 1.00 0.00 N ATOM 209 CA PHE A 17 3.581 -5.177 2.065 1.00 0.00 C ATOM 210 C PHE A 17 2.464 -5.091 0.999 1.00 0.00 C ATOM 211 O PHE A 17 2.693 -4.667 -0.137 1.00 0.00 O ATOM 212 CB PHE A 17 3.554 -3.987 3.035 1.00 0.00 C ATOM 213 CG PHE A 17 2.367 -3.957 3.979 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.273 -4.895 5.025 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.360 -2.987 3.822 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.176 -4.868 5.904 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.264 -2.957 4.704 1.00 0.00 C ATOM 218 CZ PHE A 17 0.170 -3.898 5.744 1.00 0.00 C ATOM 0 H PHE A 17 5.485 -4.437 1.610 1.00 0.00 H new ATOM 0 HA PHE A 17 3.351 -6.103 2.592 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.469 -3.999 3.627 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.561 -3.064 2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.046 -5.638 5.153 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.428 -2.264 3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.106 -5.592 6.702 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.506 -2.210 4.582 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.673 -3.876 6.419 1.00 0.00 H new ATOM 228 N TYR A 18 1.240 -5.476 1.379 1.00 0.00 N ATOM 229 CA TYR A 18 0.046 -5.513 0.519 1.00 0.00 C ATOM 230 C TYR A 18 -1.090 -4.583 0.987 1.00 0.00 C ATOM 231 O TYR A 18 -1.259 -4.348 2.183 1.00 0.00 O ATOM 232 CB TYR A 18 -0.501 -6.948 0.440 1.00 0.00 C ATOM 233 CG TYR A 18 0.434 -7.963 -0.187 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.463 -8.536 0.581 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.263 -8.346 -1.531 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.334 -9.473 0.002 1.00 0.00 C ATOM 237 CE2 TYR A 18 1.129 -9.290 -2.112 1.00 0.00 C ATOM 238 CZ TYR A 18 2.165 -9.863 -1.344 1.00 0.00 C ATOM 239 OH TYR A 18 3.018 -10.768 -1.899 1.00 0.00 O ATOM 0 H TYR A 18 1.044 -5.783 2.332 1.00 0.00 H new ATOM 0 HA TYR A 18 0.375 -5.158 -0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.749 -7.281 1.448 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.431 -6.934 -0.129 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.584 -8.255 1.617 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.535 -7.914 -2.117 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.136 -9.897 0.588 1.00 0.00 H new ATOM 0 HE2 TYR A 18 1.001 -9.576 -3.146 1.00 0.00 H new ATOM 0 HH TYR A 18 2.763 -10.928 -2.832 1.00 0.00 H new ATOM 352 N LEU A 26 -2.810 3.404 0.624 1.00 0.00 N ATOM 353 CA LEU A 26 -1.655 3.024 -0.194 1.00 0.00 C ATOM 354 C LEU A 26 -0.810 4.254 -0.569 1.00 0.00 C ATOM 355 O LEU A 26 0.416 4.218 -0.462 1.00 0.00 O ATOM 356 CB LEU A 26 -2.148 2.261 -1.435 1.00 0.00 C ATOM 357 CG LEU A 26 -1.030 1.909 -2.434 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.050 1.032 -1.802 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.627 1.177 -3.631 1.00 0.00 C ATOM 0 HA LEU A 26 -1.002 2.367 0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.638 1.342 -1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.901 2.862 -1.944 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.565 2.844 -2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.817 0.809 -2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.500 1.559 -0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.396 0.102 -1.451 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.835 0.928 -4.337 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.112 0.261 -3.293 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.361 1.817 -4.120 1.00 0.00 H new ATOM 371 N GLN A 27 -1.445 5.357 -0.970 1.00 0.00 N ATOM 372 CA GLN A 27 -0.750 6.576 -1.397 1.00 0.00 C ATOM 373 C GLN A 27 0.121 7.161 -0.272 1.00 0.00 C ATOM 374 O GLN A 27 1.287 7.477 -0.510 1.00 0.00 O ATOM 375 CB GLN A 27 -1.783 7.592 -1.909 1.00 0.00 C ATOM 376 CG GLN A 27 -1.144 8.745 -2.693 1.00 0.00 C ATOM 377 CD GLN A 27 -2.183 9.690 -3.304 1.00 0.00 C ATOM 378 OE1 GLN A 27 -3.312 9.825 -2.846 1.00 0.00 O ATOM 379 NE2 GLN A 27 -1.851 10.378 -4.377 1.00 0.00 N ATOM 0 H GLN A 27 -2.462 5.431 -1.008 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.067 6.328 -2.209 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.504 7.080 -2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.338 7.997 -1.063 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.489 9.311 -2.030 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.519 8.337 -3.487 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.917 10.282 -4.776 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.528 11.007 -4.809 1.00 0.00 H new ATOM 388 N ARG A 28 -0.389 7.214 0.969 1.00 0.00 N ATOM 389 CA ARG A 28 0.389 7.664 2.138 1.00 0.00 C ATOM 390 C ARG A 28 1.491 6.680 2.556 1.00 0.00 C ATOM 391 O ARG A 28 2.562 7.116 2.974 1.00 0.00 O ATOM 392 CB ARG A 28 -0.543 8.082 3.282 1.00 0.00 C ATOM 393 CG ARG A 28 -1.161 6.910 4.051 1.00 0.00 C ATOM 394 CD ARG A 28 -2.227 7.419 5.017 1.00 0.00 C ATOM 395 NE ARG A 28 -3.508 7.692 4.333 1.00 0.00 N ATOM 396 CZ ARG A 28 -4.651 8.017 4.911 1.00 0.00 C ATOM 397 NH1 ARG A 28 -4.743 8.215 6.197 1.00 0.00 N ATOM 398 NH2 ARG A 28 -5.739 8.164 4.211 1.00 0.00 N ATOM 0 H ARG A 28 -1.348 6.948 1.191 1.00 0.00 H new ATOM 0 HA ARG A 28 0.941 8.555 1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.015 8.706 3.980 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.345 8.698 2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.602 6.199 3.352 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.386 6.377 4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.386 6.681 5.803 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.873 8.329 5.501 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.510 7.623 3.315 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.917 8.120 6.788 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.641 8.465 6.612 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.717 8.028 3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.613 8.415 4.673 1.00 0.00 H new ATOM 412 N HIS A 29 1.285 5.372 2.369 1.00 0.00 N ATOM 413 CA HIS A 29 2.318 4.345 2.570 1.00 0.00 C ATOM 414 C HIS A 29 3.464 4.470 1.545 1.00 0.00 C ATOM 415 O HIS A 29 4.633 4.301 1.892 1.00 0.00 O ATOM 416 CB HIS A 29 1.656 2.957 2.521 1.00 0.00 C ATOM 417 CG HIS A 29 2.630 1.808 2.629 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.009 1.162 3.782 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.274 1.191 1.592 1.00 0.00 C ATOM 420 CE1 HIS A 29 3.868 0.185 3.459 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.095 0.173 2.122 1.00 0.00 N ATOM 0 H HIS A 29 0.387 4.990 2.071 1.00 0.00 H new ATOM 0 HA HIS A 29 2.776 4.489 3.549 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.931 2.883 3.332 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.101 2.863 1.587 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.690 1.388 4.724 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.172 1.440 0.546 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.317 -0.498 4.165 1.00 0.00 H new ATOM 429 N ILE A 30 3.160 4.818 0.293 1.00 0.00 N ATOM 430 CA ILE A 30 4.171 5.062 -0.748 1.00 0.00 C ATOM 431 C ILE A 30 4.920 6.377 -0.508 1.00 0.00 C ATOM 432 O ILE A 30 6.152 6.402 -0.518 1.00 0.00 O ATOM 433 CB ILE A 30 3.506 5.023 -2.139 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.111 3.572 -2.484 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.457 5.598 -3.199 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.181 3.502 -3.696 1.00 0.00 C ATOM 0 H ILE A 30 2.201 4.940 -0.033 1.00 0.00 H new ATOM 0 HA ILE A 30 4.918 4.270 -0.703 1.00 0.00 H new ATOM 0 HB ILE A 30 2.605 5.636 -2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.010 2.990 -2.684 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.620 3.116 -1.624 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.975 5.565 -4.176 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.699 6.631 -2.949 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.373 5.007 -3.225 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.929 2.462 -3.902 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.269 4.062 -3.488 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.681 3.933 -4.564 1.00 0.00 H new ATOM 448 N TRP A 31 4.192 7.455 -0.228 1.00 0.00 N ATOM 449 CA TRP A 31 4.771 8.747 0.176 1.00 0.00 C ATOM 450 C TRP A 31 5.716 8.628 1.385 1.00 0.00 C ATOM 451 O TRP A 31 6.673 9.395 1.499 1.00 0.00 O ATOM 452 CB TRP A 31 3.635 9.730 0.477 1.00 0.00 C ATOM 453 CG TRP A 31 2.960 10.353 -0.708 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.490 10.489 -1.945 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.642 10.982 -0.772 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.604 11.151 -2.763 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.450 11.497 -2.091 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.594 11.191 0.154 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.289 12.187 -2.469 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.583 11.870 -0.219 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.735 12.370 -1.525 1.00 0.00 C ATOM 0 H TRP A 31 3.173 7.463 -0.274 1.00 0.00 H new ATOM 0 HA TRP A 31 5.380 9.113 -0.651 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.880 9.209 1.065 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.032 10.529 1.103 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.464 10.131 -2.246 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.779 11.360 -3.746 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.697 10.824 1.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.184 12.572 -3.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.374 12.008 0.503 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.638 12.894 -1.802 1.00 0.00 H new ATOM 472 N ALA A 32 5.507 7.638 2.255 1.00 0.00 N ATOM 473 CA ALA A 32 6.389 7.367 3.389 1.00 0.00 C ATOM 474 C ALA A 32 7.739 6.753 2.963 1.00 0.00 C ATOM 475 O ALA A 32 8.781 7.138 3.497 1.00 0.00 O ATOM 476 CB ALA A 32 5.644 6.463 4.378 1.00 0.00 C ATOM 0 H ALA A 32 4.715 6.998 2.191 1.00 0.00 H new ATOM 0 HA ALA A 32 6.642 8.313 3.868 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.287 6.250 5.232 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.740 6.966 4.721 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.374 5.529 3.885 1.00 0.00 H new ATOM 482 N HIS A 33 7.751 5.864 1.959 1.00 0.00 N ATOM 483 CA HIS A 33 8.988 5.352 1.349 1.00 0.00 C ATOM 484 C HIS A 33 9.748 6.446 0.576 1.00 0.00 C ATOM 485 O HIS A 33 10.979 6.496 0.610 1.00 0.00 O ATOM 486 CB HIS A 33 8.669 4.177 0.416 1.00 0.00 C ATOM 487 CG HIS A 33 8.128 2.954 1.111 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.808 2.161 2.005 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.928 2.348 0.867 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.044 1.099 2.293 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.886 1.139 1.593 1.00 0.00 N ATOM 0 H HIS A 33 6.902 5.479 1.546 1.00 0.00 H new ATOM 0 HA HIS A 33 9.634 5.012 2.158 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.944 4.507 -0.328 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.575 3.902 -0.123 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.145 2.729 0.228 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.315 0.318 2.988 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.141 0.442 1.591 1.00 0.00 H new ATOM 499 N GLU A 34 9.021 7.367 -0.065 1.00 0.00 N ATOM 500 CA GLU A 34 9.568 8.579 -0.698 1.00 0.00 C ATOM 501 C GLU A 34 10.002 9.675 0.304 1.00 0.00 C ATOM 502 O GLU A 34 10.556 10.698 -0.104 1.00 0.00 O ATOM 503 CB GLU A 34 8.546 9.118 -1.717 1.00 0.00 C ATOM 504 CG GLU A 34 8.466 8.275 -2.998 1.00 0.00 C ATOM 505 CD GLU A 34 9.651 8.572 -3.944 1.00 0.00 C ATOM 506 OE1 GLU A 34 10.759 8.013 -3.747 1.00 0.00 O ATOM 507 OE2 GLU A 34 9.490 9.393 -4.879 1.00 0.00 O ATOM 0 H GLU A 34 8.008 7.291 -0.162 1.00 0.00 H new ATOM 0 HA GLU A 34 10.489 8.292 -1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.561 9.153 -1.251 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.810 10.142 -1.980 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.462 7.216 -2.739 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.527 8.481 -3.513 1.00 0.00 H new ATOM 514 N GLY A 35 9.791 9.476 1.614 1.00 0.00 N ATOM 515 CA GLY A 35 10.251 10.379 2.677 1.00 0.00 C ATOM 516 C GLY A 35 9.501 11.717 2.759 1.00 0.00 C ATOM 517 O GLY A 35 10.064 12.709 3.229 1.00 0.00 O ATOM 0 H GLY A 35 9.285 8.665 1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.157 9.867 3.635 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.311 10.582 2.527 1.00 0.00 H new