USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 216 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.727 X(o=-0.73,f=-0.29) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 5.971 2.807 -6.489 1.00 0.00 N ATOM 2 CA TRP A 1 6.893 3.797 -7.116 1.00 0.00 C ATOM 3 C TRP A 1 6.539 3.987 -8.593 1.00 0.00 C ATOM 4 O TRP A 1 7.253 3.554 -9.475 1.00 0.00 O ATOM 5 CB TRP A 1 8.287 3.186 -6.971 1.00 0.00 C ATOM 6 CG TRP A 1 9.317 4.265 -7.074 1.00 0.00 C ATOM 7 CD1 TRP A 1 10.083 4.504 -8.164 1.00 0.00 C ATOM 8 CD2 TRP A 1 9.710 5.249 -6.073 1.00 0.00 C ATOM 9 NE1 TRP A 1 10.920 5.573 -7.895 1.00 0.00 N ATOM 10 CE2 TRP A 1 10.727 6.065 -6.620 1.00 0.00 C ATOM 11 CE3 TRP A 1 9.285 5.509 -4.757 1.00 0.00 C ATOM 12 CZ2 TRP A 1 11.304 7.103 -5.887 1.00 0.00 C ATOM 13 CZ3 TRP A 1 9.863 6.553 -4.018 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.871 7.348 -4.581 1.00 0.00 C ATOM 0 H1 TRP A 1 6.221 2.686 -5.487 1.00 0.00 H new ATOM 0 H2 TRP A 1 4.992 3.149 -6.563 1.00 0.00 H new ATOM 0 H3 TRP A 1 6.056 1.894 -6.979 1.00 0.00 H new ATOM 0 HA TRP A 1 6.828 4.778 -6.646 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.374 2.676 -6.012 1.00 0.00 H new ATOM 0 HB3 TRP A 1 8.450 2.437 -7.746 1.00 0.00 H new ATOM 0 HD1 TRP A 1 10.047 3.951 -9.091 1.00 0.00 H new ATOM 0 HE1 TRP A 1 11.597 5.951 -8.558 1.00 0.00 H new ATOM 0 HE3 TRP A 1 8.510 4.902 -4.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 12.080 7.713 -6.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 9.529 6.745 -3.009 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.312 8.149 -4.006 1.00 0.00 H new ATOM 27 N LEU A 2 5.437 4.632 -8.868 1.00 0.00 N ATOM 28 CA LEU A 2 5.034 4.852 -10.288 1.00 0.00 C ATOM 29 C LEU A 2 3.636 5.475 -10.355 1.00 0.00 C ATOM 30 O LEU A 2 3.299 6.168 -11.295 1.00 0.00 O ATOM 31 CB LEU A 2 5.027 3.459 -10.923 1.00 0.00 C ATOM 32 CG LEU A 2 5.865 3.477 -12.201 1.00 0.00 C ATOM 33 CD1 LEU A 2 6.469 2.091 -12.438 1.00 0.00 C ATOM 34 CD2 LEU A 2 4.976 3.854 -13.387 1.00 0.00 C ATOM 0 H LEU A 2 4.798 5.016 -8.171 1.00 0.00 H new ATOM 0 HA LEU A 2 5.711 5.533 -10.804 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.428 2.726 -10.223 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.005 3.156 -11.150 1.00 0.00 H new ATOM 0 HG LEU A 2 6.666 4.209 -12.098 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.066 2.105 -13.350 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.103 1.821 -11.593 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.669 1.358 -12.540 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.573 3.867 -14.299 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.175 3.122 -13.488 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.546 4.842 -13.220 1.00 0.00 H new ATOM 46 N GLY A 3 2.820 5.229 -9.367 1.00 0.00 N ATOM 47 CA GLY A 3 1.443 5.802 -9.372 1.00 0.00 C ATOM 48 C GLY A 3 0.520 4.890 -8.564 1.00 0.00 C ATOM 49 O GLY A 3 -0.561 4.542 -8.996 1.00 0.00 O ATOM 0 H GLY A 3 3.047 4.655 -8.555 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.451 6.804 -8.943 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.078 5.896 -10.395 1.00 0.00 H new ATOM 53 N CYS A 4 0.943 4.497 -7.396 1.00 0.00 N ATOM 54 CA CYS A 4 0.102 3.602 -6.555 1.00 0.00 C ATOM 55 C CYS A 4 0.558 3.690 -5.098 1.00 0.00 C ATOM 56 O CYS A 4 1.314 4.567 -4.729 1.00 0.00 O ATOM 57 CB CYS A 4 0.337 2.197 -7.110 1.00 0.00 C ATOM 58 SG CYS A 4 2.109 1.934 -7.368 1.00 0.00 S ATOM 0 H CYS A 4 1.839 4.759 -6.986 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.954 3.872 -6.581 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.054 1.452 -6.418 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.200 2.072 -8.050 1.00 0.00 H new ATOM 63 N ALA A 5 0.114 2.792 -4.267 1.00 0.00 N ATOM 64 CA ALA A 5 0.536 2.838 -2.839 1.00 0.00 C ATOM 65 C ALA A 5 2.054 2.673 -2.737 1.00 0.00 C ATOM 66 O ALA A 5 2.579 1.581 -2.841 1.00 0.00 O ATOM 67 CB ALA A 5 -0.175 1.661 -2.176 1.00 0.00 C ATOM 0 H ALA A 5 -0.520 2.031 -4.511 1.00 0.00 H new ATOM 0 HA ALA A 5 0.283 3.785 -2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.086 1.627 -1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.253 1.782 -2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.134 0.732 -2.656 1.00 0.00 H new ATOM 73 N ARG A 6 2.764 3.748 -2.535 1.00 0.00 N ATOM 74 CA ARG A 6 4.247 3.648 -2.429 1.00 0.00 C ATOM 75 C ARG A 6 4.650 3.173 -1.030 1.00 0.00 C ATOM 76 O ARG A 6 3.900 2.498 -0.353 1.00 0.00 O ATOM 77 CB ARG A 6 4.759 5.066 -2.684 1.00 0.00 C ATOM 78 CG ARG A 6 4.308 5.528 -4.071 1.00 0.00 C ATOM 79 CD ARG A 6 4.444 7.049 -4.170 1.00 0.00 C ATOM 80 NE ARG A 6 3.137 7.582 -3.691 1.00 0.00 N ATOM 81 CZ ARG A 6 2.426 8.354 -4.464 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.958 9.428 -4.979 1.00 0.00 N ATOM 83 NH2 ARG A 6 1.182 8.053 -4.722 1.00 0.00 N ATOM 0 H ARG A 6 2.383 4.689 -2.439 1.00 0.00 H new ATOM 0 HA ARG A 6 4.663 2.931 -3.137 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.378 5.745 -1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.847 5.089 -2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.912 5.047 -4.841 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.274 5.232 -4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.268 7.413 -3.556 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.647 7.362 -5.194 1.00 0.00 H new ATOM 0 HE ARG A 6 2.799 7.343 -2.759 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.930 9.663 -4.777 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.402 10.033 -5.584 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.766 7.213 -4.319 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.626 8.657 -5.327 1.00 0.00 H new ATOM 97 N VAL A 7 5.828 3.522 -0.593 1.00 0.00 N ATOM 98 CA VAL A 7 6.281 3.090 0.760 1.00 0.00 C ATOM 99 C VAL A 7 5.874 4.127 1.807 1.00 0.00 C ATOM 100 O VAL A 7 6.704 4.701 2.484 1.00 0.00 O ATOM 101 CB VAL A 7 7.802 2.993 0.659 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.365 2.425 1.964 1.00 0.00 C ATOM 103 CG2 VAL A 7 8.176 2.067 -0.502 1.00 0.00 C ATOM 0 H VAL A 7 6.497 4.088 -1.114 1.00 0.00 H new ATOM 0 HA VAL A 7 5.835 2.143 1.063 1.00 0.00 H new ATOM 0 HB VAL A 7 8.219 3.985 0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.450 2.356 1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.097 3.081 2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.949 1.433 2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.261 1.996 -0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.759 1.076 -0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.774 2.469 -1.432 1.00 0.00 H new ATOM 113 N LYS A 8 4.599 4.359 1.949 1.00 0.00 N ATOM 114 CA LYS A 8 4.117 5.340 2.947 1.00 0.00 C ATOM 115 C LYS A 8 2.601 5.504 2.830 1.00 0.00 C ATOM 116 O LYS A 8 2.063 6.572 3.047 1.00 0.00 O ATOM 117 CB LYS A 8 4.824 6.654 2.610 1.00 0.00 C ATOM 118 CG LYS A 8 4.654 6.951 1.119 1.00 0.00 C ATOM 119 CD LYS A 8 6.022 7.220 0.489 1.00 0.00 C ATOM 120 CE LYS A 8 5.884 8.301 -0.585 1.00 0.00 C ATOM 121 NZ LYS A 8 7.243 8.425 -1.182 1.00 0.00 N ATOM 0 H LYS A 8 3.865 3.902 1.407 1.00 0.00 H new ATOM 0 HA LYS A 8 4.331 5.021 3.967 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.408 7.467 3.204 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.883 6.586 2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.173 6.108 0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.003 7.815 0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.730 7.540 1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.419 6.305 0.050 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.147 8.019 -1.337 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.554 9.246 -0.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.230 9.149 -1.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.922 8.701 -0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.527 7.512 -1.591 1.00 0.00 H new ATOM 135 N GLU A 9 1.907 4.453 2.490 1.00 0.00 N ATOM 136 CA GLU A 9 0.426 4.548 2.360 1.00 0.00 C ATOM 137 C GLU A 9 -0.248 3.463 3.184 1.00 0.00 C ATOM 138 O GLU A 9 0.096 2.298 3.119 1.00 0.00 O ATOM 139 CB GLU A 9 0.139 4.359 0.871 1.00 0.00 C ATOM 140 CG GLU A 9 -1.018 5.269 0.455 1.00 0.00 C ATOM 141 CD GLU A 9 -2.330 4.485 0.517 1.00 0.00 C ATOM 142 OE1 GLU A 9 -2.327 3.330 0.124 1.00 0.00 O ATOM 143 OE2 GLU A 9 -3.316 5.054 0.956 1.00 0.00 O ATOM 0 H GLU A 9 2.302 3.533 2.297 1.00 0.00 H new ATOM 0 HA GLU A 9 0.042 5.501 2.725 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.028 4.593 0.286 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.112 3.318 0.667 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.068 6.136 1.114 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.854 5.645 -0.555 1.00 0.00 H new ATOM 150 N ALA A 10 -1.207 3.854 3.963 1.00 0.00 N ATOM 151 CA ALA A 10 -1.932 2.887 4.818 1.00 0.00 C ATOM 152 C ALA A 10 -2.706 1.883 3.959 1.00 0.00 C ATOM 153 O ALA A 10 -3.806 2.153 3.516 1.00 0.00 O ATOM 154 CB ALA A 10 -2.883 3.762 5.623 1.00 0.00 C ATOM 0 H ALA A 10 -1.525 4.820 4.045 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.269 2.295 5.449 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.472 3.137 6.294 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.309 4.481 6.207 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.549 4.295 4.945 1.00 0.00 H new ATOM 160 N CYS A 11 -2.149 0.726 3.724 1.00 0.00 N ATOM 161 CA CYS A 11 -2.868 -0.288 2.897 1.00 0.00 C ATOM 162 C CYS A 11 -3.300 -1.471 3.777 1.00 0.00 C ATOM 163 O CYS A 11 -2.572 -2.423 3.967 1.00 0.00 O ATOM 164 CB CYS A 11 -1.865 -0.722 1.816 1.00 0.00 C ATOM 165 SG CYS A 11 -0.438 -1.543 2.575 1.00 0.00 S ATOM 0 H CYS A 11 -1.232 0.439 4.066 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.777 0.110 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.349 -1.398 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.533 0.147 1.248 1.00 0.00 H new ATOM 170 N GLY A 12 -4.483 -1.406 4.325 1.00 0.00 N ATOM 171 CA GLY A 12 -4.966 -2.514 5.202 1.00 0.00 C ATOM 172 C GLY A 12 -4.945 -3.837 4.434 1.00 0.00 C ATOM 173 O GLY A 12 -4.215 -3.990 3.475 1.00 0.00 O ATOM 0 H GLY A 12 -5.138 -0.633 4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.336 -2.588 6.088 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.978 -2.301 5.547 1.00 0.00 H new ATOM 177 N PRO A 13 -5.755 -4.754 4.891 1.00 0.00 N ATOM 178 CA PRO A 13 -5.838 -6.087 4.247 1.00 0.00 C ATOM 179 C PRO A 13 -6.529 -5.981 2.886 1.00 0.00 C ATOM 180 O PRO A 13 -6.297 -6.776 1.998 1.00 0.00 O ATOM 181 CB PRO A 13 -6.678 -6.905 5.226 1.00 0.00 C ATOM 182 CG PRO A 13 -7.486 -5.897 5.977 1.00 0.00 C ATOM 183 CD PRO A 13 -6.664 -4.635 6.036 1.00 0.00 C ATOM 0 HA PRO A 13 -4.862 -6.534 4.055 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.319 -7.613 4.701 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.047 -7.485 5.899 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.438 -5.715 5.478 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.716 -6.256 6.980 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.290 -3.746 5.959 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.116 -4.558 6.975 1.00 0.00 H new ATOM 191 N TRP A 14 -7.373 -5.002 2.715 1.00 0.00 N ATOM 192 CA TRP A 14 -8.072 -4.846 1.408 1.00 0.00 C ATOM 193 C TRP A 14 -8.597 -3.416 1.255 1.00 0.00 C ATOM 194 O TRP A 14 -9.642 -3.187 0.678 1.00 0.00 O ATOM 195 CB TRP A 14 -9.225 -5.848 1.448 1.00 0.00 C ATOM 196 CG TRP A 14 -8.881 -7.030 0.600 1.00 0.00 C ATOM 197 CD1 TRP A 14 -9.156 -8.317 0.913 1.00 0.00 C ATOM 198 CD2 TRP A 14 -8.203 -7.057 -0.690 1.00 0.00 C ATOM 199 NE1 TRP A 14 -8.690 -9.132 -0.103 1.00 0.00 N ATOM 200 CE2 TRP A 14 -8.094 -8.402 -1.114 1.00 0.00 C ATOM 201 CE3 TRP A 14 -7.677 -6.054 -1.525 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -7.485 -8.742 -2.322 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -7.063 -6.392 -2.742 1.00 0.00 C ATOM 204 CH2 TRP A 14 -6.967 -7.733 -3.140 1.00 0.00 C ATOM 0 H TRP A 14 -7.609 -4.305 3.421 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.410 -5.029 0.562 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -9.412 -6.164 2.474 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.141 -5.381 1.087 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.657 -8.653 1.809 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.776 -10.148 -0.106 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.746 -5.018 -1.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.414 -9.777 -2.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.662 -5.614 -3.375 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.494 -7.986 -4.077 1.00 0.00 H new ATOM 215 N GLU A 15 -7.873 -2.455 1.757 1.00 0.00 N ATOM 216 CA GLU A 15 -8.325 -1.040 1.631 1.00 0.00 C ATOM 217 C GLU A 15 -7.990 -0.516 0.235 1.00 0.00 C ATOM 218 O GLU A 15 -8.853 -0.358 -0.606 1.00 0.00 O ATOM 219 CB GLU A 15 -7.533 -0.275 2.693 1.00 0.00 C ATOM 220 CG GLU A 15 -8.499 0.487 3.602 1.00 0.00 C ATOM 221 CD GLU A 15 -9.386 -0.505 4.355 1.00 0.00 C ATOM 222 OE1 GLU A 15 -9.308 -1.685 4.055 1.00 0.00 O ATOM 223 OE2 GLU A 15 -10.129 -0.068 5.219 1.00 0.00 O ATOM 0 H GLU A 15 -6.989 -2.587 2.249 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.400 -0.930 1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.932 -0.968 3.283 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.842 0.420 2.216 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.941 1.101 4.309 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.115 1.164 3.009 1.00 0.00 H new ATOM 230 N TRP A 16 -6.740 -0.258 -0.017 1.00 0.00 N ATOM 231 CA TRP A 16 -6.337 0.244 -1.360 1.00 0.00 C ATOM 232 C TRP A 16 -5.404 -0.762 -2.034 1.00 0.00 C ATOM 233 O TRP A 16 -4.615 -1.413 -1.379 1.00 0.00 O ATOM 234 CB TRP A 16 -5.603 1.558 -1.091 1.00 0.00 C ATOM 235 CG TRP A 16 -6.411 2.395 -0.155 1.00 0.00 C ATOM 236 CD1 TRP A 16 -6.003 2.805 1.067 1.00 0.00 C ATOM 237 CD2 TRP A 16 -7.754 2.930 -0.342 1.00 0.00 C ATOM 238 NE1 TRP A 16 -7.011 3.557 1.645 1.00 0.00 N ATOM 239 CE2 TRP A 16 -8.110 3.662 0.816 1.00 0.00 C ATOM 240 CE3 TRP A 16 -8.688 2.849 -1.390 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -9.349 4.293 0.928 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -9.936 3.484 -1.280 1.00 0.00 C ATOM 243 CH2 TRP A 16 -10.266 4.204 -0.124 1.00 0.00 C ATOM 0 H TRP A 16 -5.977 -0.373 0.650 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.191 0.385 -2.023 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.621 1.358 -0.662 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.439 2.094 -2.026 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -5.047 2.582 1.518 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -6.949 3.982 2.570 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -8.444 2.295 -2.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -9.598 4.847 1.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -10.646 3.417 -2.091 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -11.227 4.690 -0.046 1.00 0.00 H new ATOM 254 N PRO A 17 -5.530 -0.856 -3.327 1.00 0.00 N ATOM 255 CA PRO A 17 -4.688 -1.793 -4.109 1.00 0.00 C ATOM 256 C PRO A 17 -3.242 -1.295 -4.157 1.00 0.00 C ATOM 257 O PRO A 17 -2.903 -0.414 -4.922 1.00 0.00 O ATOM 258 CB PRO A 17 -5.324 -1.773 -5.496 1.00 0.00 C ATOM 259 CG PRO A 17 -6.024 -0.453 -5.578 1.00 0.00 C ATOM 260 CD PRO A 17 -6.458 -0.104 -4.179 1.00 0.00 C ATOM 0 HA PRO A 17 -4.647 -2.795 -3.683 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.571 -1.870 -6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.023 -2.600 -5.622 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.360 0.313 -5.979 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.883 -0.512 -6.246 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -6.391 0.968 -3.995 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.493 -0.394 -3.997 1.00 0.00 H new ATOM 268 N CYS A 18 -2.389 -1.850 -3.341 1.00 0.00 N ATOM 269 CA CYS A 18 -0.965 -1.409 -3.333 1.00 0.00 C ATOM 270 C CYS A 18 -0.322 -1.661 -4.699 1.00 0.00 C ATOM 271 O CYS A 18 -0.865 -2.360 -5.530 1.00 0.00 O ATOM 272 CB CYS A 18 -0.294 -2.262 -2.255 1.00 0.00 C ATOM 273 SG CYS A 18 1.278 -1.504 -1.772 1.00 0.00 S ATOM 0 H CYS A 18 -2.617 -2.591 -2.678 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.864 -0.343 -3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.948 -2.351 -1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.123 -3.271 -2.630 1.00 0.00 H new ATOM 278 N CYS A 19 0.833 -1.096 -4.939 1.00 0.00 N ATOM 279 CA CYS A 19 1.507 -1.308 -6.253 1.00 0.00 C ATOM 280 C CYS A 19 1.630 -2.805 -6.544 1.00 0.00 C ATOM 281 O CYS A 19 1.056 -3.630 -5.860 1.00 0.00 O ATOM 282 CB CYS A 19 2.895 -0.685 -6.099 1.00 0.00 C ATOM 283 SG CYS A 19 2.729 1.061 -5.658 1.00 0.00 S ATOM 0 H CYS A 19 1.337 -0.499 -4.283 1.00 0.00 H new ATOM 0 HA CYS A 19 0.949 -0.862 -7.076 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.459 -1.213 -5.330 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.455 -0.784 -7.029 1.00 0.00 H new ATOM 288 N SER A 20 2.378 -3.167 -7.550 1.00 0.00 N ATOM 289 CA SER A 20 2.536 -4.613 -7.872 1.00 0.00 C ATOM 290 C SER A 20 3.732 -5.189 -7.120 1.00 0.00 C ATOM 291 O SER A 20 3.665 -6.261 -6.553 1.00 0.00 O ATOM 292 CB SER A 20 2.766 -4.664 -9.383 1.00 0.00 C ATOM 293 OG SER A 20 3.855 -5.533 -9.664 1.00 0.00 O ATOM 0 H SER A 20 2.885 -2.526 -8.161 1.00 0.00 H new ATOM 0 HA SER A 20 1.666 -5.201 -7.579 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.866 -5.015 -9.888 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.976 -3.665 -9.764 1.00 0.00 H new ATOM 0 HG SER A 20 4.004 -5.569 -10.632 1.00 0.00 H new ATOM 299 N GLY A 21 4.821 -4.481 -7.101 1.00 0.00 N ATOM 300 CA GLY A 21 6.017 -4.980 -6.374 1.00 0.00 C ATOM 301 C GLY A 21 5.968 -4.471 -4.934 1.00 0.00 C ATOM 302 O GLY A 21 6.985 -4.279 -4.300 1.00 0.00 O ATOM 0 H GLY A 21 4.936 -3.576 -7.558 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.039 -6.070 -6.388 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.927 -4.636 -6.865 1.00 0.00 H new ATOM 306 N LEU A 22 4.789 -4.240 -4.414 1.00 0.00 N ATOM 307 CA LEU A 22 4.688 -3.732 -3.013 1.00 0.00 C ATOM 308 C LEU A 22 3.660 -4.536 -2.214 1.00 0.00 C ATOM 309 O LEU A 22 2.610 -4.893 -2.709 1.00 0.00 O ATOM 310 CB LEU A 22 4.231 -2.281 -3.149 1.00 0.00 C ATOM 311 CG LEU A 22 5.363 -1.440 -3.738 1.00 0.00 C ATOM 312 CD1 LEU A 22 4.939 0.031 -3.776 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.611 -1.587 -2.866 1.00 0.00 C ATOM 0 H LEU A 22 3.900 -4.380 -4.894 1.00 0.00 H new ATOM 0 HA LEU A 22 5.636 -3.821 -2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.351 -2.225 -3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.941 -1.888 -2.175 1.00 0.00 H new ATOM 0 HG LEU A 22 5.582 -1.782 -4.750 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.746 0.632 -4.196 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.048 0.137 -4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.721 0.373 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.420 -0.988 -3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.391 -1.244 -1.855 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.913 -2.634 -2.836 1.00 0.00 H new ATOM 325 N LYS A 23 3.955 -4.806 -0.973 1.00 0.00 N ATOM 326 CA LYS A 23 3.005 -5.569 -0.120 1.00 0.00 C ATOM 327 C LYS A 23 2.628 -4.720 1.096 1.00 0.00 C ATOM 328 O LYS A 23 2.953 -3.553 1.164 1.00 0.00 O ATOM 329 CB LYS A 23 3.777 -6.814 0.310 1.00 0.00 C ATOM 330 CG LYS A 23 2.819 -7.999 0.404 1.00 0.00 C ATOM 331 CD LYS A 23 3.224 -9.068 -0.611 1.00 0.00 C ATOM 332 CE LYS A 23 4.642 -9.552 -0.305 1.00 0.00 C ATOM 333 NZ LYS A 23 4.478 -10.966 0.135 1.00 0.00 N ATOM 0 H LYS A 23 4.821 -4.528 -0.511 1.00 0.00 H new ATOM 0 HA LYS A 23 2.081 -5.829 -0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.570 -7.029 -0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.257 -6.643 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.837 -8.415 1.411 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.798 -7.670 0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.526 -9.905 -0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.177 -8.661 -1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.281 -9.484 -1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.106 -8.947 0.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.409 -11.369 0.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.870 -10.999 0.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.040 -11.519 -0.629 1.00 0.00 H new ATOM 347 N CYS A 24 1.953 -5.286 2.056 1.00 0.00 N ATOM 348 CA CYS A 24 1.575 -4.487 3.258 1.00 0.00 C ATOM 349 C CYS A 24 2.107 -5.161 4.526 1.00 0.00 C ATOM 350 O CYS A 24 1.552 -6.128 5.007 1.00 0.00 O ATOM 351 CB CYS A 24 0.047 -4.460 3.259 1.00 0.00 C ATOM 352 SG CYS A 24 -0.539 -3.440 1.882 1.00 0.00 S ATOM 0 H CYS A 24 1.648 -6.259 2.063 1.00 0.00 H new ATOM 0 HA CYS A 24 1.994 -3.481 3.234 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.345 -5.473 3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.320 -4.060 4.204 1.00 0.00 H new ATOM 357 N ASP A 25 3.182 -4.656 5.069 1.00 0.00 N ATOM 358 CA ASP A 25 3.752 -5.266 6.305 1.00 0.00 C ATOM 359 C ASP A 25 3.035 -4.723 7.543 1.00 0.00 C ATOM 360 O ASP A 25 3.616 -4.029 8.355 1.00 0.00 O ATOM 361 CB ASP A 25 5.224 -4.848 6.307 1.00 0.00 C ATOM 362 CG ASP A 25 5.967 -5.600 7.412 1.00 0.00 C ATOM 363 OD1 ASP A 25 5.319 -6.326 8.148 1.00 0.00 O ATOM 364 OD2 ASP A 25 7.174 -5.438 7.504 1.00 0.00 O ATOM 0 H ASP A 25 3.690 -3.848 4.710 1.00 0.00 H new ATOM 0 HA ASP A 25 3.636 -6.350 6.324 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.676 -5.064 5.339 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.307 -3.773 6.465 1.00 0.00 H new ATOM 369 N GLY A 26 1.776 -5.029 7.690 1.00 0.00 N ATOM 370 CA GLY A 26 1.017 -4.530 8.868 1.00 0.00 C ATOM 371 C GLY A 26 0.000 -3.492 8.399 1.00 0.00 C ATOM 372 O GLY A 26 -1.193 -3.721 8.418 1.00 0.00 O ATOM 0 H GLY A 26 1.239 -5.605 7.042 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.510 -5.356 9.367 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.698 -4.088 9.595 1.00 0.00 H new ATOM 376 N SER A 27 0.464 -2.351 7.971 1.00 0.00 N ATOM 377 CA SER A 27 -0.479 -1.299 7.493 1.00 0.00 C ATOM 378 C SER A 27 0.226 -0.313 6.551 1.00 0.00 C ATOM 379 O SER A 27 -0.311 0.722 6.220 1.00 0.00 O ATOM 380 CB SER A 27 -0.948 -0.583 8.760 1.00 0.00 C ATOM 381 OG SER A 27 0.118 -0.544 9.700 1.00 0.00 O ATOM 0 H SER A 27 1.452 -2.101 7.931 1.00 0.00 H new ATOM 0 HA SER A 27 -1.307 -1.727 6.928 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.274 0.429 8.520 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.806 -1.101 9.188 1.00 0.00 H new ATOM 0 HG SER A 27 -0.179 -0.084 10.513 1.00 0.00 H new ATOM 387 N GLU A 28 1.418 -0.620 6.108 1.00 0.00 N ATOM 388 CA GLU A 28 2.128 0.317 5.187 1.00 0.00 C ATOM 389 C GLU A 28 2.638 -0.440 3.959 1.00 0.00 C ATOM 390 O GLU A 28 3.219 -1.502 4.066 1.00 0.00 O ATOM 391 CB GLU A 28 3.298 0.871 6.002 1.00 0.00 C ATOM 392 CG GLU A 28 2.807 1.284 7.390 1.00 0.00 C ATOM 393 CD GLU A 28 3.983 1.815 8.211 1.00 0.00 C ATOM 394 OE1 GLU A 28 4.283 2.991 8.089 1.00 0.00 O ATOM 395 OE2 GLU A 28 4.566 1.037 8.947 1.00 0.00 O ATOM 0 H GLU A 28 1.927 -1.472 6.342 1.00 0.00 H new ATOM 0 HA GLU A 28 1.477 1.112 4.824 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.081 0.118 6.091 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.737 1.728 5.491 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.036 2.050 7.302 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.353 0.432 7.895 1.00 0.00 H new ATOM 402 N CYS A 29 2.422 0.098 2.791 1.00 0.00 N ATOM 403 CA CYS A 29 2.888 -0.592 1.553 1.00 0.00 C ATOM 404 C CYS A 29 4.415 -0.696 1.536 1.00 0.00 C ATOM 405 O CYS A 29 5.101 0.215 1.126 1.00 0.00 O ATOM 406 CB CYS A 29 2.392 0.284 0.404 1.00 0.00 C ATOM 407 SG CYS A 29 0.801 -0.351 -0.182 1.00 0.00 S ATOM 0 H CYS A 29 1.943 0.986 2.639 1.00 0.00 H new ATOM 0 HA CYS A 29 2.508 -1.611 1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.285 1.316 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.119 0.285 -0.409 1.00 0.00 H new ATOM 412 N HIS A 30 4.953 -1.802 1.974 1.00 0.00 N ATOM 413 CA HIS A 30 6.437 -1.957 1.978 1.00 0.00 C ATOM 414 C HIS A 30 6.917 -2.525 0.641 1.00 0.00 C ATOM 415 O HIS A 30 6.122 -2.928 -0.185 1.00 0.00 O ATOM 416 CB HIS A 30 6.730 -2.941 3.111 1.00 0.00 C ATOM 417 CG HIS A 30 7.015 -2.180 4.375 1.00 0.00 C ATOM 418 ND1 HIS A 30 8.299 -2.031 4.875 1.00 0.00 N ATOM 419 CD2 HIS A 30 6.193 -1.517 5.251 1.00 0.00 C ATOM 420 CE1 HIS A 30 8.213 -1.304 6.003 1.00 0.00 C ATOM 421 NE2 HIS A 30 6.950 -0.964 6.279 1.00 0.00 N ATOM 0 H HIS A 30 4.431 -2.603 2.329 1.00 0.00 H new ATOM 0 HA HIS A 30 6.948 -1.005 2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.879 -3.606 3.258 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.583 -3.568 2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.120 -1.437 5.157 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.061 -1.028 6.612 1.00 0.00 H new ATOM 0 HE2 HIS A 30 6.614 -0.417 7.072 1.00 0.00 H new ATOM 429 N PRO A 31 8.211 -2.539 0.475 1.00 0.00 N ATOM 430 CA PRO A 31 8.815 -3.065 -0.772 1.00 0.00 C ATOM 431 C PRO A 31 8.768 -4.597 -0.780 1.00 0.00 C ATOM 432 O PRO A 31 9.409 -5.251 0.018 1.00 0.00 O ATOM 433 CB PRO A 31 10.255 -2.566 -0.710 1.00 0.00 C ATOM 434 CG PRO A 31 10.538 -2.361 0.746 1.00 0.00 C ATOM 435 CD PRO A 31 9.223 -2.066 1.425 1.00 0.00 C ATOM 0 HA PRO A 31 8.295 -2.739 -1.673 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.942 -3.291 -1.146 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.374 -1.638 -1.269 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.001 -3.249 1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.237 -1.537 0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.144 -2.584 2.381 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.111 -1.001 1.629 1.00 0.00 H new ATOM 443 N GLN A 32 8.012 -5.170 -1.675 1.00 0.00 N ATOM 444 CA GLN A 32 7.921 -6.660 -1.734 1.00 0.00 C ATOM 445 C GLN A 32 7.459 -7.216 -0.386 1.00 0.00 C ATOM 446 O GLN A 32 7.415 -8.428 -0.250 1.00 0.00 O ATOM 447 CB GLN A 32 9.341 -7.133 -2.049 1.00 0.00 C ATOM 448 CG GLN A 32 9.580 -7.070 -3.559 1.00 0.00 C ATOM 449 CD GLN A 32 11.064 -7.300 -3.851 1.00 0.00 C ATOM 450 OE1 GLN A 32 11.486 -8.420 -4.066 1.00 0.00 O ATOM 451 NE2 GLN A 32 11.878 -6.282 -3.870 1.00 0.00 N ATOM 452 OXT GLN A 32 7.156 -6.420 0.489 1.00 0.00 O ATOM 0 H GLN A 32 7.453 -4.673 -2.369 1.00 0.00 H new ATOM 0 HA GLN A 32 7.203 -6.999 -2.481 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.067 -6.508 -1.529 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.484 -8.152 -1.690 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.978 -7.825 -4.065 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.268 -6.100 -3.947 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.524 -5.343 -3.690 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.869 -6.425 -4.065 1.00 0.00 H new TER 461 GLN A 32