USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 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+ 143:sc= 0.068 (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= 0.0599 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 :FLIP no HD1:sc= -0.582 F(o=-2.4,f=-0.58) USER MOD Single : A 32 GLN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -0.838 3.625 -17.193 1.00 0.00 N ATOM 2 CA TRP A 1 0.135 3.978 -16.121 1.00 0.00 C ATOM 3 C TRP A 1 -0.053 3.059 -14.912 1.00 0.00 C ATOM 4 O TRP A 1 -1.060 2.394 -14.776 1.00 0.00 O ATOM 5 CB TRP A 1 -0.190 5.424 -15.750 1.00 0.00 C ATOM 6 CG TRP A 1 0.757 6.344 -16.451 1.00 0.00 C ATOM 7 CD1 TRP A 1 1.963 6.726 -15.971 1.00 0.00 C ATOM 8 CD2 TRP A 1 0.602 7.002 -17.742 1.00 0.00 C ATOM 9 NE1 TRP A 1 2.558 7.577 -16.886 1.00 0.00 N ATOM 10 CE2 TRP A 1 1.759 7.779 -17.993 1.00 0.00 C ATOM 11 CE3 TRP A 1 -0.418 7.002 -18.711 1.00 0.00 C ATOM 12 CZ2 TRP A 1 1.898 8.527 -19.163 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -0.282 7.755 -19.889 1.00 0.00 C ATOM 14 CH2 TRP A 1 0.874 8.516 -20.114 1.00 0.00 C ATOM 0 H1 TRP A 1 -1.163 4.492 -17.666 1.00 0.00 H new ATOM 0 H2 TRP A 1 -0.378 3.003 -17.888 1.00 0.00 H new ATOM 0 H3 TRP A 1 -1.653 3.133 -16.774 1.00 0.00 H new ATOM 0 HA TRP A 1 1.168 3.864 -16.449 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -1.217 5.660 -16.029 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -0.114 5.560 -14.671 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.391 6.418 -15.029 1.00 0.00 H new ATOM 0 HE1 TRP A 1 3.476 8.003 -16.758 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -1.312 6.419 -18.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 2.791 9.110 -19.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -1.072 7.748 -20.625 1.00 0.00 H new ATOM 0 HH2 TRP A 1 0.973 9.093 -21.021 1.00 0.00 H new ATOM 27 N LEU A 2 0.911 3.016 -14.033 1.00 0.00 N ATOM 28 CA LEU A 2 0.786 2.139 -12.836 1.00 0.00 C ATOM 29 C LEU A 2 -0.266 2.697 -11.877 1.00 0.00 C ATOM 30 O LEU A 2 -1.318 2.119 -11.686 1.00 0.00 O ATOM 31 CB LEU A 2 2.170 2.154 -12.186 1.00 0.00 C ATOM 32 CG LEU A 2 2.547 0.735 -11.759 1.00 0.00 C ATOM 33 CD1 LEU A 2 1.409 0.132 -10.936 1.00 0.00 C ATOM 34 CD2 LEU A 2 2.785 -0.122 -13.005 1.00 0.00 C ATOM 0 H LEU A 2 1.778 3.550 -14.092 1.00 0.00 H new ATOM 0 HA LEU A 2 0.470 1.129 -13.097 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.909 2.543 -12.887 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.171 2.818 -11.321 1.00 0.00 H new ATOM 0 HG LEU A 2 3.455 0.764 -11.156 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.677 -0.880 -10.631 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.236 0.744 -10.051 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.501 0.101 -11.538 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.054 -1.135 -12.704 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.876 -0.151 -13.606 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.595 0.309 -13.594 1.00 0.00 H new ATOM 46 N GLY A 3 0.012 3.816 -11.273 1.00 0.00 N ATOM 47 CA GLY A 3 -0.969 4.416 -10.324 1.00 0.00 C ATOM 48 C GLY A 3 -1.290 3.412 -9.218 1.00 0.00 C ATOM 49 O GLY A 3 -2.102 2.523 -9.389 1.00 0.00 O ATOM 0 H GLY A 3 0.877 4.343 -11.394 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.561 5.330 -9.892 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.880 4.693 -10.854 1.00 0.00 H new ATOM 53 N CYS A 4 -0.659 3.542 -8.083 1.00 0.00 N ATOM 54 CA CYS A 4 -0.928 2.592 -6.967 1.00 0.00 C ATOM 55 C CYS A 4 -0.554 3.228 -5.628 1.00 0.00 C ATOM 56 O CYS A 4 -0.191 4.386 -5.558 1.00 0.00 O ATOM 57 CB CYS A 4 -0.031 1.388 -7.251 1.00 0.00 C ATOM 58 SG CYS A 4 1.700 1.862 -7.020 1.00 0.00 S ATOM 0 H CYS A 4 0.031 4.265 -7.880 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.981 2.316 -6.906 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.286 0.565 -6.584 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.190 1.034 -8.270 1.00 0.00 H new ATOM 63 N ALA A 5 -0.633 2.477 -4.564 1.00 0.00 N ATOM 64 CA ALA A 5 -0.275 3.036 -3.229 1.00 0.00 C ATOM 65 C ALA A 5 1.234 2.920 -3.000 1.00 0.00 C ATOM 66 O ALA A 5 1.836 1.902 -3.280 1.00 0.00 O ATOM 67 CB ALA A 5 -1.036 2.172 -2.222 1.00 0.00 C ATOM 0 H ALA A 5 -0.930 1.501 -4.561 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.533 4.091 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.825 2.520 -1.211 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.106 2.245 -2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.720 1.134 -2.321 1.00 0.00 H new ATOM 73 N ARG A 6 1.849 3.951 -2.494 1.00 0.00 N ATOM 74 CA ARG A 6 3.316 3.895 -2.248 1.00 0.00 C ATOM 75 C ARG A 6 3.589 3.386 -0.832 1.00 0.00 C ATOM 76 O ARG A 6 2.678 3.119 -0.074 1.00 0.00 O ATOM 77 CB ARG A 6 3.800 5.337 -2.406 1.00 0.00 C ATOM 78 CG ARG A 6 3.618 5.780 -3.860 1.00 0.00 C ATOM 79 CD ARG A 6 2.521 6.845 -3.942 1.00 0.00 C ATOM 80 NE ARG A 6 2.859 7.832 -2.879 1.00 0.00 N ATOM 81 CZ ARG A 6 3.649 8.837 -3.143 1.00 0.00 C ATOM 82 NH1 ARG A 6 3.569 9.446 -4.296 1.00 0.00 N ATOM 83 NH2 ARG A 6 4.518 9.234 -2.255 1.00 0.00 N ATOM 0 H ARG A 6 1.399 4.830 -2.240 1.00 0.00 H new ATOM 0 HA ARG A 6 3.828 3.219 -2.934 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.240 5.995 -1.741 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.849 5.413 -2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.555 6.179 -4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.354 4.924 -4.481 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.501 7.316 -4.925 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.536 6.410 -3.777 1.00 0.00 H new ATOM 0 HE ARG A 6 2.472 7.722 -1.942 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.889 9.136 -4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.186 10.231 -4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.580 8.759 -1.354 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.135 10.019 -2.461 1.00 0.00 H new ATOM 97 N VAL A 7 4.833 3.253 -0.468 1.00 0.00 N ATOM 98 CA VAL A 7 5.155 2.764 0.901 1.00 0.00 C ATOM 99 C VAL A 7 4.367 3.562 1.939 1.00 0.00 C ATOM 100 O VAL A 7 3.455 3.060 2.567 1.00 0.00 O ATOM 101 CB VAL A 7 6.656 3.005 1.064 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.116 2.476 2.422 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.413 2.274 -0.049 1.00 0.00 C ATOM 0 H VAL A 7 5.639 3.461 -1.057 1.00 0.00 H new ATOM 0 HA VAL A 7 4.895 1.715 1.040 1.00 0.00 H new ATOM 0 HB VAL A 7 6.859 4.074 1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.186 2.649 2.536 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.578 2.994 3.216 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.912 1.407 2.484 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.483 2.445 0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.208 1.205 0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.087 2.651 -1.019 1.00 0.00 H new ATOM 113 N LYS A 8 4.718 4.799 2.122 1.00 0.00 N ATOM 114 CA LYS A 8 4.015 5.652 3.111 1.00 0.00 C ATOM 115 C LYS A 8 2.506 5.387 3.096 1.00 0.00 C ATOM 116 O LYS A 8 1.824 5.596 4.079 1.00 0.00 O ATOM 117 CB LYS A 8 4.315 7.081 2.669 1.00 0.00 C ATOM 118 CG LYS A 8 5.807 7.364 2.856 1.00 0.00 C ATOM 119 CD LYS A 8 6.140 7.404 4.349 1.00 0.00 C ATOM 120 CE LYS A 8 5.118 8.279 5.079 1.00 0.00 C ATOM 121 NZ LYS A 8 5.644 8.407 6.467 1.00 0.00 N ATOM 0 H LYS A 8 5.475 5.263 1.620 1.00 0.00 H new ATOM 0 HA LYS A 8 4.346 5.453 4.130 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.035 7.217 1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.723 7.786 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.398 6.593 2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.068 8.314 2.389 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.131 6.395 4.761 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.145 7.800 4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.021 9.254 4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.129 7.821 5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.997 8.994 7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.720 7.464 6.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.583 8.853 6.443 1.00 0.00 H new ATOM 135 N GLU A 9 1.977 4.932 1.994 1.00 0.00 N ATOM 136 CA GLU A 9 0.511 4.664 1.936 1.00 0.00 C ATOM 137 C GLU A 9 0.192 3.349 2.631 1.00 0.00 C ATOM 138 O GLU A 9 0.867 2.352 2.464 1.00 0.00 O ATOM 139 CB GLU A 9 0.174 4.586 0.446 1.00 0.00 C ATOM 140 CG GLU A 9 -1.303 4.920 0.240 1.00 0.00 C ATOM 141 CD GLU A 9 -1.581 6.335 0.753 1.00 0.00 C ATOM 142 OE1 GLU A 9 -0.671 7.146 0.718 1.00 0.00 O ATOM 143 OE2 GLU A 9 -2.701 6.582 1.171 1.00 0.00 O ATOM 0 H GLU A 9 2.492 4.735 1.136 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.070 5.437 2.439 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.797 5.282 -0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.389 3.587 0.065 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.560 4.848 -0.817 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.927 4.200 0.770 1.00 0.00 H new ATOM 150 N ALA A 10 -0.831 3.360 3.430 1.00 0.00 N ATOM 151 CA ALA A 10 -1.219 2.141 4.177 1.00 0.00 C ATOM 152 C ALA A 10 -2.190 1.287 3.356 1.00 0.00 C ATOM 153 O ALA A 10 -3.343 1.628 3.191 1.00 0.00 O ATOM 154 CB ALA A 10 -1.902 2.689 5.424 1.00 0.00 C ATOM 0 H ALA A 10 -1.423 4.174 3.599 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.371 1.495 4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.231 1.861 6.052 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.200 3.310 5.980 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.764 3.288 5.133 1.00 0.00 H new ATOM 160 N CYS A 11 -1.732 0.175 2.846 1.00 0.00 N ATOM 161 CA CYS A 11 -2.633 -0.700 2.043 1.00 0.00 C ATOM 162 C CYS A 11 -3.041 -1.931 2.866 1.00 0.00 C ATOM 163 O CYS A 11 -2.515 -2.175 3.934 1.00 0.00 O ATOM 164 CB CYS A 11 -1.815 -1.077 0.792 1.00 0.00 C ATOM 165 SG CYS A 11 -0.937 -2.651 1.017 1.00 0.00 S ATOM 0 H CYS A 11 -0.776 -0.164 2.951 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.564 -0.208 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.479 -1.150 -0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.097 -0.287 0.575 1.00 0.00 H new ATOM 170 N GLY A 12 -3.971 -2.704 2.379 1.00 0.00 N ATOM 171 CA GLY A 12 -4.404 -3.911 3.139 1.00 0.00 C ATOM 172 C GLY A 12 -5.526 -4.622 2.380 1.00 0.00 C ATOM 173 O GLY A 12 -5.799 -4.310 1.238 1.00 0.00 O ATOM 0 H GLY A 12 -4.449 -2.554 1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.560 -4.587 3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.749 -3.623 4.132 1.00 0.00 H new ATOM 177 N PRO A 13 -6.141 -5.559 3.048 1.00 0.00 N ATOM 178 CA PRO A 13 -7.250 -6.331 2.434 1.00 0.00 C ATOM 179 C PRO A 13 -8.511 -5.469 2.331 1.00 0.00 C ATOM 180 O PRO A 13 -9.352 -5.682 1.481 1.00 0.00 O ATOM 181 CB PRO A 13 -7.461 -7.487 3.406 1.00 0.00 C ATOM 182 CG PRO A 13 -6.950 -6.986 4.721 1.00 0.00 C ATOM 183 CD PRO A 13 -5.863 -5.987 4.423 1.00 0.00 C ATOM 0 HA PRO A 13 -7.029 -6.666 1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.514 -7.761 3.470 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.919 -8.377 3.085 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.753 -6.522 5.295 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.563 -7.809 5.322 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.893 -5.146 5.116 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.874 -6.436 4.509 1.00 0.00 H new ATOM 191 N TRP A 14 -8.650 -4.501 3.193 1.00 0.00 N ATOM 192 CA TRP A 14 -9.859 -3.629 3.144 1.00 0.00 C ATOM 193 C TRP A 14 -9.449 -2.153 3.138 1.00 0.00 C ATOM 194 O TRP A 14 -10.172 -1.299 3.611 1.00 0.00 O ATOM 195 CB TRP A 14 -10.637 -3.962 4.417 1.00 0.00 C ATOM 196 CG TRP A 14 -11.444 -5.203 4.208 1.00 0.00 C ATOM 197 CD1 TRP A 14 -12.284 -5.419 3.170 1.00 0.00 C ATOM 198 CD2 TRP A 14 -11.504 -6.397 5.039 1.00 0.00 C ATOM 199 NE1 TRP A 14 -12.858 -6.671 3.312 1.00 0.00 N ATOM 200 CE2 TRP A 14 -12.408 -7.312 4.449 1.00 0.00 C ATOM 201 CE3 TRP A 14 -10.869 -6.772 6.237 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -12.673 -8.554 5.027 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -11.132 -8.021 6.821 1.00 0.00 C ATOM 204 CH2 TRP A 14 -12.033 -8.911 6.218 1.00 0.00 C ATOM 0 H TRP A 14 -7.981 -4.275 3.929 1.00 0.00 H new ATOM 0 HA TRP A 14 -10.453 -3.797 2.245 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -9.947 -4.102 5.249 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -11.292 -3.132 4.682 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -12.476 -4.728 2.363 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -13.530 -7.071 2.657 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -10.174 -6.094 6.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -13.368 -9.235 4.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.638 -8.298 7.740 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -12.232 -9.870 6.673 1.00 0.00 H new ATOM 215 N GLU A 15 -8.296 -1.847 2.609 1.00 0.00 N ATOM 216 CA GLU A 15 -7.846 -0.424 2.579 1.00 0.00 C ATOM 217 C GLU A 15 -7.264 -0.078 1.205 1.00 0.00 C ATOM 218 O GLU A 15 -7.529 -0.741 0.222 1.00 0.00 O ATOM 219 CB GLU A 15 -6.766 -0.326 3.655 1.00 0.00 C ATOM 220 CG GLU A 15 -7.394 -0.545 5.032 1.00 0.00 C ATOM 221 CD GLU A 15 -6.298 -0.551 6.098 1.00 0.00 C ATOM 222 OE1 GLU A 15 -5.473 -1.450 6.068 1.00 0.00 O ATOM 223 OE2 GLU A 15 -6.301 0.344 6.928 1.00 0.00 O ATOM 0 H GLU A 15 -7.647 -2.518 2.197 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.667 0.270 2.759 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.990 -1.070 3.475 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.285 0.651 3.614 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.117 0.243 5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.938 -1.489 5.049 1.00 0.00 H new ATOM 230 N TRP A 16 -6.470 0.957 1.131 1.00 0.00 N ATOM 231 CA TRP A 16 -5.871 1.346 -0.178 1.00 0.00 C ATOM 232 C TRP A 16 -5.080 0.174 -0.765 1.00 0.00 C ATOM 233 O TRP A 16 -4.544 -0.640 -0.039 1.00 0.00 O ATOM 234 CB TRP A 16 -4.938 2.515 0.143 1.00 0.00 C ATOM 235 CG TRP A 16 -5.750 3.734 0.440 1.00 0.00 C ATOM 236 CD1 TRP A 16 -6.178 4.627 -0.481 1.00 0.00 C ATOM 237 CD2 TRP A 16 -6.237 4.209 1.728 1.00 0.00 C ATOM 238 NE1 TRP A 16 -6.897 5.621 0.159 1.00 0.00 N ATOM 239 CE2 TRP A 16 -6.961 5.407 1.523 1.00 0.00 C ATOM 240 CE3 TRP A 16 -6.122 3.721 3.042 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -7.551 6.097 2.583 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -6.714 4.412 4.112 1.00 0.00 C ATOM 243 CH2 TRP A 16 -7.425 5.598 3.883 1.00 0.00 C ATOM 0 H TRP A 16 -6.211 1.549 1.920 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.628 1.620 -0.913 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.308 2.267 0.998 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.272 2.705 -0.699 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -5.989 4.573 -1.543 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -7.327 6.414 -0.317 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.575 2.809 3.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -8.100 7.009 2.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.621 4.027 5.117 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -7.875 6.126 4.710 1.00 0.00 H new ATOM 254 N PRO A 17 -5.039 0.130 -2.068 1.00 0.00 N ATOM 255 CA PRO A 17 -4.310 -0.952 -2.771 1.00 0.00 C ATOM 256 C PRO A 17 -2.798 -0.729 -2.677 1.00 0.00 C ATOM 257 O PRO A 17 -2.319 -0.019 -1.815 1.00 0.00 O ATOM 258 CB PRO A 17 -4.788 -0.822 -4.215 1.00 0.00 C ATOM 259 CG PRO A 17 -5.215 0.605 -4.358 1.00 0.00 C ATOM 260 CD PRO A 17 -5.663 1.076 -2.998 1.00 0.00 C ATOM 0 HA PRO A 17 -4.497 -1.940 -2.349 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.991 -1.067 -4.917 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.614 -1.503 -4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.392 1.218 -4.725 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.025 0.693 -5.082 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.339 2.098 -2.804 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.749 1.064 -2.910 1.00 0.00 H new ATOM 268 N CYS A 18 -2.046 -1.330 -3.557 1.00 0.00 N ATOM 269 CA CYS A 18 -0.566 -1.153 -3.522 1.00 0.00 C ATOM 270 C CYS A 18 0.070 -1.776 -4.768 1.00 0.00 C ATOM 271 O CYS A 18 -0.323 -2.835 -5.214 1.00 0.00 O ATOM 272 CB CYS A 18 -0.106 -1.887 -2.261 1.00 0.00 C ATOM 273 SG CYS A 18 1.593 -1.402 -1.868 1.00 0.00 S ATOM 0 H CYS A 18 -2.392 -1.937 -4.300 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.277 -0.102 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.766 -1.648 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.162 -2.965 -2.414 1.00 0.00 H new ATOM 278 N CYS A 19 1.048 -1.123 -5.333 1.00 0.00 N ATOM 279 CA CYS A 19 1.708 -1.675 -6.552 1.00 0.00 C ATOM 280 C CYS A 19 2.044 -3.155 -6.354 1.00 0.00 C ATOM 281 O CYS A 19 1.874 -3.703 -5.283 1.00 0.00 O ATOM 282 CB CYS A 19 2.989 -0.857 -6.715 1.00 0.00 C ATOM 283 SG CYS A 19 2.739 0.418 -7.974 1.00 0.00 S ATOM 0 H CYS A 19 1.419 -0.232 -5.004 1.00 0.00 H new ATOM 0 HA CYS A 19 1.065 -1.610 -7.430 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.262 -0.396 -5.766 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.814 -1.509 -7.002 1.00 0.00 H new ATOM 288 N SER A 20 2.520 -3.804 -7.380 1.00 0.00 N ATOM 289 CA SER A 20 2.871 -5.248 -7.257 1.00 0.00 C ATOM 290 C SER A 20 4.310 -5.401 -6.757 1.00 0.00 C ATOM 291 O SER A 20 4.756 -6.487 -6.442 1.00 0.00 O ATOM 292 CB SER A 20 2.726 -5.810 -8.671 1.00 0.00 C ATOM 293 OG SER A 20 1.881 -4.955 -9.431 1.00 0.00 O ATOM 0 H SER A 20 2.682 -3.396 -8.301 1.00 0.00 H new ATOM 0 HA SER A 20 2.233 -5.772 -6.545 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.704 -5.889 -9.145 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.307 -6.816 -8.634 1.00 0.00 H new ATOM 0 HG SER A 20 1.787 -5.311 -10.339 1.00 0.00 H new ATOM 299 N GLY A 21 5.038 -4.320 -6.678 1.00 0.00 N ATOM 300 CA GLY A 21 6.447 -4.402 -6.196 1.00 0.00 C ATOM 301 C GLY A 21 6.497 -4.061 -4.706 1.00 0.00 C ATOM 302 O GLY A 21 7.552 -3.837 -4.144 1.00 0.00 O ATOM 0 H GLY A 21 4.718 -3.384 -6.926 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.842 -5.404 -6.364 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.076 -3.712 -6.759 1.00 0.00 H new ATOM 306 N LEU A 22 5.364 -4.016 -4.060 1.00 0.00 N ATOM 307 CA LEU A 22 5.342 -3.688 -2.605 1.00 0.00 C ATOM 308 C LEU A 22 4.626 -4.790 -1.824 1.00 0.00 C ATOM 309 O LEU A 22 4.097 -5.727 -2.389 1.00 0.00 O ATOM 310 CB LEU A 22 4.563 -2.377 -2.507 1.00 0.00 C ATOM 311 CG LEU A 22 5.357 -1.258 -3.180 1.00 0.00 C ATOM 312 CD1 LEU A 22 4.687 0.087 -2.893 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.784 -1.244 -2.627 1.00 0.00 C ATOM 0 H LEU A 22 4.450 -4.193 -4.478 1.00 0.00 H new ATOM 0 HA LEU A 22 6.345 -3.602 -2.188 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.589 -2.484 -2.985 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.379 -2.129 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 22 5.384 -1.428 -4.256 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.253 0.885 -3.373 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.670 0.078 -3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.660 0.258 -1.817 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.352 -0.446 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.755 -1.073 -1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.262 -2.202 -2.830 1.00 0.00 H new ATOM 325 N LYS A 23 4.605 -4.682 -0.524 1.00 0.00 N ATOM 326 CA LYS A 23 3.924 -5.718 0.302 1.00 0.00 C ATOM 327 C LYS A 23 3.606 -5.160 1.694 1.00 0.00 C ATOM 328 O LYS A 23 4.481 -5.005 2.523 1.00 0.00 O ATOM 329 CB LYS A 23 4.927 -6.868 0.398 1.00 0.00 C ATOM 330 CG LYS A 23 4.382 -7.942 1.340 1.00 0.00 C ATOM 331 CD LYS A 23 4.261 -9.268 0.586 1.00 0.00 C ATOM 332 CE LYS A 23 2.801 -9.499 0.191 1.00 0.00 C ATOM 333 NZ LYS A 23 2.212 -10.269 1.322 1.00 0.00 N ATOM 0 H LYS A 23 5.031 -3.919 0.003 1.00 0.00 H new ATOM 0 HA LYS A 23 2.978 -6.039 -0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.106 -7.292 -0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.885 -6.500 0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.044 -8.058 2.198 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.408 -7.641 1.727 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.891 -9.252 -0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.614 -10.088 1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.278 -8.554 0.042 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.728 -10.054 -0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.210 -10.466 1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.725 -11.166 1.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.289 -9.713 2.198 1.00 0.00 H new ATOM 347 N CYS A 24 2.363 -4.857 1.957 1.00 0.00 N ATOM 348 CA CYS A 24 1.997 -4.308 3.296 1.00 0.00 C ATOM 349 C CYS A 24 2.377 -5.303 4.399 1.00 0.00 C ATOM 350 O CYS A 24 1.805 -6.369 4.509 1.00 0.00 O ATOM 351 CB CYS A 24 0.479 -4.117 3.247 1.00 0.00 C ATOM 352 SG CYS A 24 0.094 -2.422 2.738 1.00 0.00 S ATOM 0 H CYS A 24 1.586 -4.965 1.305 1.00 0.00 H new ATOM 0 HA CYS A 24 2.518 -3.376 3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.036 -4.826 2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.045 -4.321 4.226 1.00 0.00 H new ATOM 357 N ASP A 25 3.335 -4.960 5.217 1.00 0.00 N ATOM 358 CA ASP A 25 3.747 -5.886 6.312 1.00 0.00 C ATOM 359 C ASP A 25 3.011 -5.527 7.604 1.00 0.00 C ATOM 360 O ASP A 25 3.481 -5.794 8.693 1.00 0.00 O ATOM 361 CB ASP A 25 5.252 -5.668 6.478 1.00 0.00 C ATOM 362 CG ASP A 25 5.897 -6.949 7.010 1.00 0.00 C ATOM 363 OD1 ASP A 25 5.274 -7.609 7.825 1.00 0.00 O ATOM 364 OD2 ASP A 25 7.004 -7.250 6.593 1.00 0.00 O ATOM 0 H ASP A 25 3.850 -4.080 5.175 1.00 0.00 H new ATOM 0 HA ASP A 25 3.511 -6.925 6.084 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.698 -5.393 5.522 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.437 -4.842 7.165 1.00 0.00 H new ATOM 369 N GLY A 26 1.861 -4.925 7.491 1.00 0.00 N ATOM 370 CA GLY A 26 1.097 -4.548 8.712 1.00 0.00 C ATOM 371 C GLY A 26 0.209 -3.340 8.406 1.00 0.00 C ATOM 372 O GLY A 26 -0.920 -3.260 8.847 1.00 0.00 O ATOM 0 H GLY A 26 1.417 -4.678 6.607 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.486 -5.387 9.045 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.784 -4.311 9.525 1.00 0.00 H new ATOM 376 N SER A 27 0.711 -2.398 7.654 1.00 0.00 N ATOM 377 CA SER A 27 -0.109 -1.197 7.322 1.00 0.00 C ATOM 378 C SER A 27 0.449 -0.496 6.083 1.00 0.00 C ATOM 379 O SER A 27 -0.200 -0.410 5.059 1.00 0.00 O ATOM 380 CB SER A 27 0.007 -0.289 8.546 1.00 0.00 C ATOM 381 OG SER A 27 -1.289 0.169 8.914 1.00 0.00 O ATOM 0 H SER A 27 1.650 -2.408 7.256 1.00 0.00 H new ATOM 0 HA SER A 27 -1.144 -1.456 7.099 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.463 -0.832 9.374 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.656 0.558 8.325 1.00 0.00 H new ATOM 0 HG SER A 27 -1.220 0.750 9.700 1.00 0.00 H new ATOM 387 N GLU A 28 1.646 0.009 6.173 1.00 0.00 N ATOM 388 CA GLU A 28 2.256 0.715 5.008 1.00 0.00 C ATOM 389 C GLU A 28 2.801 -0.295 3.996 1.00 0.00 C ATOM 390 O GLU A 28 3.059 -1.436 4.320 1.00 0.00 O ATOM 391 CB GLU A 28 3.397 1.539 5.605 1.00 0.00 C ATOM 392 CG GLU A 28 2.833 2.823 6.215 1.00 0.00 C ATOM 393 CD GLU A 28 1.828 2.470 7.313 1.00 0.00 C ATOM 394 OE1 GLU A 28 2.261 2.048 8.372 1.00 0.00 O ATOM 395 OE2 GLU A 28 0.642 2.627 7.076 1.00 0.00 O ATOM 0 H GLU A 28 2.233 -0.036 7.006 1.00 0.00 H new ATOM 0 HA GLU A 28 1.533 1.334 4.477 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.918 0.960 6.367 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.128 1.781 4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.641 3.427 6.628 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.349 3.422 5.444 1.00 0.00 H new ATOM 402 N CYS A 29 2.978 0.119 2.770 1.00 0.00 N ATOM 403 CA CYS A 29 3.505 -0.817 1.736 1.00 0.00 C ATOM 404 C CYS A 29 5.020 -0.978 1.892 1.00 0.00 C ATOM 405 O CYS A 29 5.786 -0.091 1.572 1.00 0.00 O ATOM 406 CB CYS A 29 3.167 -0.159 0.398 1.00 0.00 C ATOM 407 SG CYS A 29 1.454 -0.539 -0.047 1.00 0.00 S ATOM 0 H CYS A 29 2.781 1.064 2.440 1.00 0.00 H new ATOM 0 HA CYS A 29 3.071 -1.814 1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.305 0.920 0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.844 -0.519 -0.377 1.00 0.00 H new ATOM 412 N HIS A 30 5.460 -2.104 2.383 1.00 0.00 N ATOM 413 CA HIS A 30 6.926 -2.316 2.558 1.00 0.00 C ATOM 414 C HIS A 30 7.566 -2.698 1.221 1.00 0.00 C ATOM 415 O HIS A 30 7.010 -3.466 0.462 1.00 0.00 O ATOM 416 CB HIS A 30 7.044 -3.466 3.559 1.00 0.00 C ATOM 417 CG HIS A 30 7.114 -2.910 4.954 1.00 0.00 C ATOM 418 ND1 HIS A 30 6.163 -2.763 5.933 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 8.292 -2.419 5.496 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 6.738 -2.190 7.064 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 8.021 -2.004 6.747 1.00 0.00 N flip ATOM 0 H HIS A 30 4.870 -2.885 2.670 1.00 0.00 H new ATOM 0 HA HIS A 30 7.435 -1.418 2.909 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.188 -4.134 3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.935 -4.057 3.347 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.252 -2.377 5.004 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.251 -1.948 7.997 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.712 -1.597 7.377 1.00 0.00 H new ATOM 429 N PRO A 31 8.722 -2.143 0.980 1.00 0.00 N ATOM 430 CA PRO A 31 9.454 -2.422 -0.277 1.00 0.00 C ATOM 431 C PRO A 31 10.026 -3.842 -0.258 1.00 0.00 C ATOM 432 O PRO A 31 10.887 -4.165 0.536 1.00 0.00 O ATOM 433 CB PRO A 31 10.570 -1.381 -0.282 1.00 0.00 C ATOM 434 CG PRO A 31 10.773 -1.026 1.157 1.00 0.00 C ATOM 435 CD PRO A 31 9.447 -1.212 1.849 1.00 0.00 C ATOM 0 HA PRO A 31 8.823 -2.363 -1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.483 -1.783 -0.722 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.291 -0.506 -0.869 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.535 -1.662 1.607 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.118 0.003 1.255 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.574 -1.619 2.852 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.915 -0.266 1.953 1.00 0.00 H new ATOM 443 N GLN A 32 9.553 -4.690 -1.132 1.00 0.00 N ATOM 444 CA GLN A 32 10.065 -6.091 -1.174 1.00 0.00 C ATOM 445 C GLN A 32 11.585 -6.104 -0.991 1.00 0.00 C ATOM 446 O GLN A 32 12.198 -5.075 -1.220 1.00 0.00 O ATOM 447 CB GLN A 32 9.687 -6.603 -2.564 1.00 0.00 C ATOM 448 CG GLN A 32 9.576 -8.129 -2.535 1.00 0.00 C ATOM 449 CD GLN A 32 8.112 -8.533 -2.345 1.00 0.00 C ATOM 450 OE1 GLN A 32 7.316 -8.421 -3.255 1.00 0.00 O ATOM 451 NE2 GLN A 32 7.722 -9.000 -1.190 1.00 0.00 N ATOM 452 OXT GLN A 32 12.108 -7.143 -0.623 1.00 0.00 O ATOM 0 H GLN A 32 8.832 -4.472 -1.820 1.00 0.00 H new ATOM 0 HA GLN A 32 9.646 -6.711 -0.381 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.740 -6.165 -2.879 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.438 -6.296 -3.292 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.962 -8.550 -3.463 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.183 -8.533 -1.725 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.391 -9.094 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.748 -9.271 -1.052 1.00 0.00 H new TER 461 GLN A 32