USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 304 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 15 CYS SG : rot -100:sc= -1.76! USER MOD Set 1.2: A 34 SER OG : rot -144:sc= 1.38 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : +bothHN:sc= 0.825 K(o=0.83,f=-3.1!) USER MOD Single : A -1 GLY N :NH3+ -125:sc= 0.0845 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.44! C(o=-0.44!,f=-6.1!) USER MOD Single : A 17 SER OG : rot 13:sc= 0.908 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -7.920 -3.878 -5.977 1.00 0.00 N ATOM 2 CA GLY A -1 -8.177 -2.455 -6.307 1.00 0.00 C ATOM 3 C GLY A -1 -9.004 -1.765 -5.246 1.00 0.00 C ATOM 4 O GLY A -1 -9.152 -2.284 -4.138 1.00 0.00 O ATOM 0 H1 GLY A -1 -6.896 -4.058 -5.990 1.00 0.00 H new ATOM 0 H2 GLY A -1 -8.296 -4.088 -5.031 1.00 0.00 H new ATOM 0 H3 GLY A -1 -8.387 -4.487 -6.679 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -7.227 -1.933 -6.422 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -8.693 -2.393 -7.265 1.00 0.00 H new ATOM 10 N SER A 0 -9.546 -0.603 -5.583 1.00 0.00 N ATOM 11 CA SER A 0 -10.355 0.167 -4.651 1.00 0.00 C ATOM 12 C SER A 0 -11.761 -0.419 -4.548 1.00 0.00 C ATOM 13 O SER A 0 -12.549 -0.344 -5.494 1.00 0.00 O ATOM 14 CB SER A 0 -10.422 1.626 -5.104 1.00 0.00 C ATOM 15 OG SER A 0 -9.119 2.169 -5.257 1.00 0.00 O ATOM 0 H SER A 0 -9.439 -0.172 -6.501 1.00 0.00 H new ATOM 0 HA SER A 0 -9.892 0.121 -3.665 1.00 0.00 H new ATOM 0 HB2 SER A 0 -10.962 1.693 -6.049 1.00 0.00 H new ATOM 0 HB3 SER A 0 -10.981 2.212 -4.375 1.00 0.00 H new ATOM 0 HG SER A 0 -9.186 3.102 -5.549 1.00 0.00 H new ATOM 21 N MET A 1 -12.060 -1.018 -3.404 1.00 0.00 N ATOM 22 CA MET A 1 -13.362 -1.627 -3.173 1.00 0.00 C ATOM 23 C MET A 1 -13.899 -1.241 -1.801 1.00 0.00 C ATOM 24 O MET A 1 -13.773 -1.995 -0.840 1.00 0.00 O ATOM 25 CB MET A 1 -13.270 -3.152 -3.282 1.00 0.00 C ATOM 26 CG MET A 1 -12.947 -3.653 -4.681 1.00 0.00 C ATOM 27 SD MET A 1 -12.788 -5.448 -4.751 1.00 0.00 S ATOM 28 CE MET A 1 -12.526 -5.696 -6.507 1.00 0.00 C ATOM 0 H MET A 1 -11.415 -1.095 -2.618 1.00 0.00 H new ATOM 0 HA MET A 1 -14.047 -1.258 -3.937 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.505 -3.510 -2.593 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.216 -3.587 -2.961 1.00 0.00 H new ATOM 0 HG2 MET A 1 -13.731 -3.334 -5.368 1.00 0.00 H new ATOM 0 HG3 MET A 1 -12.018 -3.195 -5.022 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.409 -6.760 -6.711 1.00 0.00 H new ATOM 0 HE2 MET A 1 -13.383 -5.312 -7.061 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.626 -5.166 -6.819 1.00 0.00 H new ATOM 38 N ALA A 2 -14.490 -0.061 -1.709 1.00 0.00 N ATOM 39 CA ALA A 2 -15.085 0.397 -0.460 1.00 0.00 C ATOM 40 C ALA A 2 -16.595 0.210 -0.495 1.00 0.00 C ATOM 41 O ALA A 2 -17.327 0.781 0.315 1.00 0.00 O ATOM 42 CB ALA A 2 -14.732 1.854 -0.200 1.00 0.00 C ATOM 0 H ALA A 2 -14.572 0.598 -2.483 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.680 -0.202 0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.186 2.177 0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.649 1.960 -0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.108 2.471 -1.016 1.00 0.00 H new ATOM 48 N GLU A 3 -17.047 -0.613 -1.429 1.00 0.00 N ATOM 49 CA GLU A 3 -18.469 -0.831 -1.650 1.00 0.00 C ATOM 50 C GLU A 3 -19.076 -1.758 -0.596 1.00 0.00 C ATOM 51 O GLU A 3 -20.263 -1.659 -0.278 1.00 0.00 O ATOM 52 CB GLU A 3 -18.707 -1.373 -3.069 1.00 0.00 C ATOM 53 CG GLU A 3 -17.596 -2.276 -3.601 1.00 0.00 C ATOM 54 CD GLU A 3 -17.478 -3.587 -2.854 1.00 0.00 C ATOM 55 OE1 GLU A 3 -18.264 -4.510 -3.149 1.00 0.00 O ATOM 56 OE2 GLU A 3 -16.603 -3.695 -1.965 1.00 0.00 O ATOM 0 H GLU A 3 -16.442 -1.147 -2.053 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.974 0.130 -1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.645 -1.929 -3.079 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.829 -0.530 -3.750 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.779 -2.482 -4.655 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.646 -1.745 -3.540 1.00 0.00 H new ATOM 63 N ALA A 4 -18.262 -2.654 -0.058 1.00 0.00 N ATOM 64 CA ALA A 4 -18.713 -3.576 0.974 1.00 0.00 C ATOM 65 C ALA A 4 -17.581 -3.920 1.931 1.00 0.00 C ATOM 66 O ALA A 4 -17.774 -3.967 3.146 1.00 0.00 O ATOM 67 CB ALA A 4 -19.271 -4.845 0.346 1.00 0.00 C ATOM 0 H ALA A 4 -17.282 -2.762 -0.320 1.00 0.00 H new ATOM 0 HA ALA A 4 -19.504 -3.085 1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -19.604 -5.524 1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -20.114 -4.592 -0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -18.495 -5.329 -0.247 1.00 0.00 H new ATOM 73 N SER A 5 -16.400 -4.159 1.382 1.00 0.00 N ATOM 74 CA SER A 5 -15.248 -4.530 2.188 1.00 0.00 C ATOM 75 C SER A 5 -14.051 -3.636 1.860 1.00 0.00 C ATOM 76 O SER A 5 -13.188 -4.006 1.063 1.00 0.00 O ATOM 77 CB SER A 5 -14.906 -6.007 1.949 1.00 0.00 C ATOM 78 OG SER A 5 -13.825 -6.434 2.760 1.00 0.00 O ATOM 0 H SER A 5 -16.214 -4.103 0.381 1.00 0.00 H new ATOM 0 HA SER A 5 -15.491 -4.390 3.241 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.782 -6.621 2.158 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.654 -6.157 0.899 1.00 0.00 H new ATOM 0 HG SER A 5 -13.636 -7.379 2.582 1.00 0.00 H new ATOM 84 N PRO A 6 -13.992 -2.437 2.465 1.00 0.00 N ATOM 85 CA PRO A 6 -12.909 -1.481 2.228 1.00 0.00 C ATOM 86 C PRO A 6 -11.589 -1.957 2.821 1.00 0.00 C ATOM 87 O PRO A 6 -11.545 -2.472 3.941 1.00 0.00 O ATOM 88 CB PRO A 6 -13.379 -0.198 2.934 1.00 0.00 C ATOM 89 CG PRO A 6 -14.809 -0.434 3.296 1.00 0.00 C ATOM 90 CD PRO A 6 -14.967 -1.919 3.432 1.00 0.00 C ATOM 0 HA PRO A 6 -12.720 -1.343 1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.779 0.002 3.822 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.279 0.668 2.279 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.063 0.071 4.228 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -15.475 -0.040 2.528 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -14.752 -2.258 4.445 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.981 -2.242 3.197 1.00 0.00 H new ATOM 98 N HIS A 7 -10.514 -1.781 2.071 1.00 0.00 N ATOM 99 CA HIS A 7 -9.199 -2.205 2.521 1.00 0.00 C ATOM 100 C HIS A 7 -8.146 -1.196 2.086 1.00 0.00 C ATOM 101 O HIS A 7 -8.348 -0.463 1.119 1.00 0.00 O ATOM 102 CB HIS A 7 -8.859 -3.597 1.966 1.00 0.00 C ATOM 103 CG HIS A 7 -8.635 -3.646 0.481 1.00 0.00 C ATOM 104 ND1 HIS A 7 -7.399 -3.448 -0.103 1.00 0.00 N ATOM 105 CD2 HIS A 7 -9.493 -3.883 -0.539 1.00 0.00 C ATOM 106 CE1 HIS A 7 -7.510 -3.561 -1.412 1.00 0.00 C ATOM 107 NE2 HIS A 7 -8.769 -3.824 -1.704 1.00 0.00 N ATOM 0 H HIS A 7 -10.526 -1.347 1.148 1.00 0.00 H new ATOM 0 HA HIS A 7 -9.208 -2.261 3.610 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.963 -3.963 2.467 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.668 -4.282 2.220 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.535 -3.246 0.400 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -10.551 -4.082 -0.452 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.706 -3.456 -2.125 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.144 -3.961 -2.643 1.00 0.00 H new ATOM 116 N PRO A 8 -7.018 -1.131 2.804 1.00 0.00 N ATOM 117 CA PRO A 8 -5.904 -0.277 2.420 1.00 0.00 C ATOM 118 C PRO A 8 -5.206 -0.808 1.169 1.00 0.00 C ATOM 119 O PRO A 8 -5.164 -2.022 0.944 1.00 0.00 O ATOM 120 CB PRO A 8 -4.974 -0.320 3.633 1.00 0.00 C ATOM 121 CG PRO A 8 -5.320 -1.566 4.368 1.00 0.00 C ATOM 122 CD PRO A 8 -6.749 -1.882 4.045 1.00 0.00 C ATOM 0 HA PRO A 8 -6.219 0.736 2.169 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.929 -0.326 3.324 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.114 0.558 4.264 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.666 -2.385 4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.188 -1.430 5.441 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.897 -2.952 3.902 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.416 -1.573 4.849 1.00 0.00 H new ATOM 130 N GLY A 9 -4.677 0.093 0.353 1.00 0.00 N ATOM 131 CA GLY A 9 -4.057 -0.317 -0.890 1.00 0.00 C ATOM 132 C GLY A 9 -3.068 0.704 -1.395 1.00 0.00 C ATOM 133 O GLY A 9 -2.004 0.355 -1.903 1.00 0.00 O ATOM 0 H GLY A 9 -4.666 1.098 0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.550 -1.271 -0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.828 -0.478 -1.643 1.00 0.00 H new ATOM 137 N ARG A 10 -3.418 1.971 -1.256 1.00 0.00 N ATOM 138 CA ARG A 10 -2.527 3.049 -1.638 1.00 0.00 C ATOM 139 C ARG A 10 -1.492 3.289 -0.548 1.00 0.00 C ATOM 140 O ARG A 10 -1.818 3.716 0.562 1.00 0.00 O ATOM 141 CB ARG A 10 -3.318 4.327 -1.902 1.00 0.00 C ATOM 142 CG ARG A 10 -4.285 4.680 -0.793 1.00 0.00 C ATOM 143 CD ARG A 10 -4.782 6.098 -0.934 1.00 0.00 C ATOM 144 NE ARG A 10 -5.958 6.182 -1.801 1.00 0.00 N ATOM 145 CZ ARG A 10 -7.006 6.969 -1.563 1.00 0.00 C ATOM 146 NH1 ARG A 10 -7.032 7.739 -0.482 1.00 0.00 N ATOM 147 NH2 ARG A 10 -8.030 6.989 -2.407 1.00 0.00 N ATOM 0 H ARG A 10 -4.315 2.277 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.012 2.763 -2.555 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.621 5.153 -2.042 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.872 4.216 -2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.130 3.992 -0.811 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.795 4.558 0.173 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.028 6.496 0.051 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.986 6.723 -1.340 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.976 5.602 -2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.248 7.729 0.170 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.836 8.340 -0.303 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.016 6.401 -3.240 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.831 7.593 -2.222 1.00 0.00 H new ATOM 161 N TYR A 11 -0.246 2.996 -0.858 1.00 0.00 N ATOM 162 CA TYR A 11 0.827 3.154 0.104 1.00 0.00 C ATOM 163 C TYR A 11 1.935 4.015 -0.452 1.00 0.00 C ATOM 164 O TYR A 11 2.007 4.262 -1.652 1.00 0.00 O ATOM 165 CB TYR A 11 1.399 1.801 0.508 1.00 0.00 C ATOM 166 CG TYR A 11 0.636 1.120 1.613 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.640 0.621 1.405 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.203 0.970 2.866 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.327 -0.011 2.418 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.528 0.339 3.885 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.739 -0.152 3.660 1.00 0.00 C ATOM 172 OH TYR A 11 -1.420 -0.779 4.677 1.00 0.00 O ATOM 0 H TYR A 11 0.050 2.647 -1.770 1.00 0.00 H new ATOM 0 HA TYR A 11 0.404 3.642 0.982 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.414 1.149 -0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.434 1.935 0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.102 0.729 0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.195 1.356 3.048 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.321 -0.395 2.242 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.989 0.229 4.856 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.863 -0.794 5.483 1.00 0.00 H new ATOM 182 N PHE A 12 2.794 4.468 0.434 1.00 0.00 N ATOM 183 CA PHE A 12 3.951 5.237 0.048 1.00 0.00 C ATOM 184 C PHE A 12 5.197 4.647 0.687 1.00 0.00 C ATOM 185 O PHE A 12 5.366 4.694 1.902 1.00 0.00 O ATOM 186 CB PHE A 12 3.773 6.690 0.469 1.00 0.00 C ATOM 187 CG PHE A 12 4.668 7.623 -0.270 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.269 8.135 -1.487 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.906 7.976 0.238 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.087 8.992 -2.191 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.734 8.834 -0.462 1.00 0.00 C ATOM 192 CZ PHE A 12 6.320 9.342 -1.678 1.00 0.00 C ATOM 0 H PHE A 12 2.709 4.313 1.439 1.00 0.00 H new ATOM 0 HA PHE A 12 4.063 5.201 -1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.736 6.985 0.307 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.967 6.779 1.538 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.306 7.862 -1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.228 7.578 1.189 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.764 9.389 -3.142 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.699 9.105 -0.060 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.962 10.014 -2.228 1.00 0.00 H new ATOM 202 N CYS A 13 6.062 4.078 -0.132 1.00 0.00 N ATOM 203 CA CYS A 13 7.268 3.445 0.367 1.00 0.00 C ATOM 204 C CYS A 13 8.300 4.494 0.747 1.00 0.00 C ATOM 205 O CYS A 13 8.531 5.442 0.006 1.00 0.00 O ATOM 206 CB CYS A 13 7.846 2.493 -0.684 1.00 0.00 C ATOM 207 SG CYS A 13 9.447 1.780 -0.233 1.00 0.00 S ATOM 0 H CYS A 13 5.952 4.041 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 13 7.011 2.869 1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.136 1.684 -0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.952 3.030 -1.626 1.00 0.00 H new ATOM 212 N HIS A 14 8.908 4.317 1.910 1.00 0.00 N ATOM 213 CA HIS A 14 9.968 5.204 2.372 1.00 0.00 C ATOM 214 C HIS A 14 11.279 4.851 1.695 1.00 0.00 C ATOM 215 O HIS A 14 12.095 5.720 1.401 1.00 0.00 O ATOM 216 CB HIS A 14 10.125 5.108 3.890 1.00 0.00 C ATOM 217 CG HIS A 14 9.239 6.050 4.634 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.715 6.980 5.528 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.898 6.213 4.603 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.706 7.676 6.014 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.592 7.230 5.467 1.00 0.00 N ATOM 0 H HIS A 14 8.684 3.561 2.557 1.00 0.00 H new ATOM 0 HA HIS A 14 9.697 6.227 2.112 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.908 4.088 4.207 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.163 5.310 4.155 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.198 5.646 4.007 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.779 8.475 6.737 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.655 7.585 5.657 1.00 0.00 H new ATOM 230 N CYS A 15 11.455 3.568 1.440 1.00 0.00 N ATOM 231 CA CYS A 15 12.662 3.056 0.815 1.00 0.00 C ATOM 232 C CYS A 15 12.767 3.533 -0.635 1.00 0.00 C ATOM 233 O CYS A 15 13.848 3.870 -1.115 1.00 0.00 O ATOM 234 CB CYS A 15 12.636 1.529 0.892 1.00 0.00 C ATOM 235 SG CYS A 15 12.290 0.904 2.550 1.00 0.00 S ATOM 0 H CYS A 15 10.765 2.850 1.660 1.00 0.00 H new ATOM 0 HA CYS A 15 13.539 3.432 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.881 1.150 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.597 1.139 0.557 1.00 0.00 H new ATOM 0 HG CYS A 15 13.402 0.544 3.119 1.00 0.00 H new ATOM 241 N CYS A 16 11.629 3.579 -1.323 1.00 0.00 N ATOM 242 CA CYS A 16 11.595 4.015 -2.718 1.00 0.00 C ATOM 243 C CYS A 16 11.160 5.475 -2.830 1.00 0.00 C ATOM 244 O CYS A 16 11.343 6.113 -3.864 1.00 0.00 O ATOM 245 CB CYS A 16 10.633 3.153 -3.539 1.00 0.00 C ATOM 246 SG CYS A 16 11.053 1.395 -3.624 1.00 0.00 S ATOM 0 H CYS A 16 10.720 3.321 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 16 12.607 3.908 -3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.633 3.251 -3.117 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.591 3.549 -4.553 1.00 0.00 H new ATOM 251 N SER A 17 10.582 5.975 -1.740 1.00 0.00 N ATOM 252 CA SER A 17 9.967 7.307 -1.666 1.00 0.00 C ATOM 253 C SER A 17 8.979 7.545 -2.808 1.00 0.00 C ATOM 254 O SER A 17 8.905 8.640 -3.367 1.00 0.00 O ATOM 255 CB SER A 17 11.017 8.425 -1.599 1.00 0.00 C ATOM 256 OG SER A 17 11.941 8.364 -2.675 1.00 0.00 O ATOM 0 H SER A 17 10.525 5.458 -0.863 1.00 0.00 H new ATOM 0 HA SER A 17 9.403 7.335 -0.734 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.515 9.392 -1.609 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.558 8.356 -0.655 1.00 0.00 H new ATOM 0 HG SER A 17 11.610 7.742 -3.356 1.00 0.00 H new ATOM 262 N VAL A 18 8.202 6.513 -3.127 1.00 0.00 N ATOM 263 CA VAL A 18 7.194 6.596 -4.178 1.00 0.00 C ATOM 264 C VAL A 18 5.911 5.918 -3.734 1.00 0.00 C ATOM 265 O VAL A 18 5.901 5.153 -2.762 1.00 0.00 O ATOM 266 CB VAL A 18 7.658 5.936 -5.496 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.930 6.577 -6.014 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.854 4.442 -5.313 1.00 0.00 C ATOM 0 H VAL A 18 8.253 5.603 -2.668 1.00 0.00 H new ATOM 0 HA VAL A 18 7.028 7.658 -4.361 1.00 0.00 H new ATOM 0 HB VAL A 18 6.874 6.093 -6.237 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.231 6.091 -6.942 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.754 7.636 -6.200 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.722 6.465 -5.273 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.181 4.000 -6.254 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.610 4.265 -4.548 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.913 3.987 -5.006 1.00 0.00 H new ATOM 278 N GLU A 19 4.841 6.195 -4.459 1.00 0.00 N ATOM 279 CA GLU A 19 3.541 5.625 -4.152 1.00 0.00 C ATOM 280 C GLU A 19 3.449 4.216 -4.728 1.00 0.00 C ATOM 281 O GLU A 19 3.777 3.993 -5.896 1.00 0.00 O ATOM 282 CB GLU A 19 2.431 6.503 -4.723 1.00 0.00 C ATOM 283 CG GLU A 19 1.161 6.472 -3.903 1.00 0.00 C ATOM 284 CD GLU A 19 -0.032 7.013 -4.655 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.239 8.245 -4.651 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.770 6.210 -5.260 1.00 0.00 O ATOM 0 H GLU A 19 4.848 6.815 -5.269 1.00 0.00 H new ATOM 0 HA GLU A 19 3.420 5.576 -3.070 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.788 7.531 -4.788 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.207 6.178 -5.739 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.957 5.446 -3.596 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.306 7.054 -2.993 1.00 0.00 H new ATOM 293 N ILE A 20 3.009 3.272 -3.909 1.00 0.00 N ATOM 294 CA ILE A 20 2.991 1.864 -4.282 1.00 0.00 C ATOM 295 C ILE A 20 1.694 1.191 -3.867 1.00 0.00 C ATOM 296 O ILE A 20 0.878 1.762 -3.139 1.00 0.00 O ATOM 297 CB ILE A 20 4.144 1.083 -3.615 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.037 1.196 -2.097 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.497 1.580 -4.099 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.164 -0.128 -1.382 1.00 0.00 C ATOM 0 H ILE A 20 2.656 3.459 -2.971 1.00 0.00 H new ATOM 0 HA ILE A 20 3.098 1.844 -5.367 1.00 0.00 H new ATOM 0 HB ILE A 20 4.060 0.034 -3.898 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.813 1.871 -1.736 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.078 1.647 -1.841 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.289 1.011 -3.612 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.568 1.449 -5.179 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.606 2.636 -3.854 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.078 0.029 -0.307 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.372 -0.799 -1.715 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.134 -0.572 -1.608 1.00 0.00 H new ATOM 312 N VAL A 21 1.515 -0.014 -4.369 1.00 0.00 N ATOM 313 CA VAL A 21 0.479 -0.915 -3.903 1.00 0.00 C ATOM 314 C VAL A 21 1.154 -2.178 -3.359 1.00 0.00 C ATOM 315 O VAL A 21 1.787 -2.929 -4.106 1.00 0.00 O ATOM 316 CB VAL A 21 -0.515 -1.260 -5.038 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.230 -1.657 -6.303 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.479 -2.358 -4.604 1.00 0.00 C ATOM 0 H VAL A 21 2.089 -0.399 -5.119 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.099 -0.435 -3.114 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.102 -0.368 -5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.487 -1.895 -7.088 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.862 -0.830 -6.628 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.850 -2.530 -6.101 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.167 -2.582 -5.420 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.916 -3.256 -4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.044 -2.023 -3.734 1.00 0.00 H new ATOM 328 N PRO A 22 1.079 -2.402 -2.040 1.00 0.00 N ATOM 329 CA PRO A 22 1.822 -3.475 -1.375 1.00 0.00 C ATOM 330 C PRO A 22 1.379 -4.865 -1.791 1.00 0.00 C ATOM 331 O PRO A 22 0.239 -5.078 -2.208 1.00 0.00 O ATOM 332 CB PRO A 22 1.522 -3.271 0.113 1.00 0.00 C ATOM 333 CG PRO A 22 0.970 -1.900 0.215 1.00 0.00 C ATOM 334 CD PRO A 22 0.272 -1.638 -1.084 1.00 0.00 C ATOM 0 HA PRO A 22 2.880 -3.421 -1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.808 -4.011 0.476 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.425 -3.378 0.715 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.278 -1.820 1.053 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.763 -1.172 0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.763 -1.979 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.253 -0.576 -1.327 1.00 0.00 H new ATOM 342 N ARG A 23 2.299 -5.808 -1.686 1.00 0.00 N ATOM 343 CA ARG A 23 1.964 -7.207 -1.847 1.00 0.00 C ATOM 344 C ARG A 23 1.312 -7.676 -0.560 1.00 0.00 C ATOM 345 O ARG A 23 1.994 -7.975 0.413 1.00 0.00 O ATOM 346 CB ARG A 23 3.220 -8.024 -2.154 1.00 0.00 C ATOM 347 CG ARG A 23 3.876 -7.647 -3.471 1.00 0.00 C ATOM 348 CD ARG A 23 5.114 -8.482 -3.741 1.00 0.00 C ATOM 349 NE ARG A 23 5.808 -8.054 -4.954 1.00 0.00 N ATOM 350 CZ ARG A 23 7.084 -8.328 -5.218 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.787 -9.085 -4.384 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.646 -7.867 -6.328 1.00 0.00 N ATOM 0 H ARG A 23 3.284 -5.628 -1.490 1.00 0.00 H new ATOM 0 HA ARG A 23 1.278 -7.343 -2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.939 -7.889 -1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.960 -9.082 -2.176 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.163 -7.781 -4.284 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.146 -6.591 -3.454 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.792 -8.411 -2.891 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.831 -9.530 -3.836 1.00 0.00 H new ATOM 0 HE ARG A 23 5.283 -7.512 -5.640 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.350 -9.457 -3.541 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.764 -9.295 -4.586 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.101 -7.303 -6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.623 -8.077 -6.530 1.00 0.00 H new ATOM 366 N LEU A 24 -0.013 -7.746 -0.589 1.00 0.00 N ATOM 367 CA LEU A 24 -0.843 -7.890 0.601 1.00 0.00 C ATOM 368 C LEU A 24 -0.432 -9.036 1.537 1.00 0.00 C ATOM 369 O LEU A 24 -0.378 -8.826 2.747 1.00 0.00 O ATOM 370 CB LEU A 24 -2.295 -8.026 0.173 1.00 0.00 C ATOM 371 CG LEU A 24 -3.156 -6.785 0.411 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.542 -6.677 1.875 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.426 -5.523 -0.034 1.00 0.00 C ATOM 0 H LEU A 24 -0.550 -7.704 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.698 -6.989 1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.324 -8.272 -0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.739 -8.866 0.707 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.063 -6.886 -0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.154 -5.788 2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.108 -7.561 2.168 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.641 -6.604 2.484 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.059 -4.654 0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.500 -5.420 0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.197 -5.591 -1.097 1.00 0.00 H new ATOM 385 N PRO A 25 -0.145 -10.255 1.024 1.00 0.00 N ATOM 386 CA PRO A 25 0.279 -11.378 1.875 1.00 0.00 C ATOM 387 C PRO A 25 1.486 -11.045 2.758 1.00 0.00 C ATOM 388 O PRO A 25 1.613 -11.564 3.865 1.00 0.00 O ATOM 389 CB PRO A 25 0.647 -12.464 0.864 1.00 0.00 C ATOM 390 CG PRO A 25 -0.186 -12.162 -0.322 1.00 0.00 C ATOM 391 CD PRO A 25 -0.238 -10.666 -0.394 1.00 0.00 C ATOM 0 HA PRO A 25 -0.504 -11.664 2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.709 -12.437 0.621 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.435 -13.459 1.255 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.249 -12.585 -1.227 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.185 -12.586 -0.220 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.584 -10.263 -0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.162 -10.317 -0.854 1.00 0.00 H new ATOM 399 N ASP A 26 2.363 -10.176 2.271 1.00 0.00 N ATOM 400 CA ASP A 26 3.577 -9.826 3.008 1.00 0.00 C ATOM 401 C ASP A 26 3.558 -8.377 3.476 1.00 0.00 C ATOM 402 O ASP A 26 4.361 -7.974 4.314 1.00 0.00 O ATOM 403 CB ASP A 26 4.819 -10.059 2.145 1.00 0.00 C ATOM 404 CG ASP A 26 5.140 -11.524 1.959 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.740 -12.130 2.873 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.811 -12.078 0.890 1.00 0.00 O ATOM 0 H ASP A 26 2.260 -9.701 1.374 1.00 0.00 H new ATOM 0 HA ASP A 26 3.613 -10.472 3.885 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.668 -9.599 1.169 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.673 -9.561 2.604 1.00 0.00 H new ATOM 411 N TYR A 27 2.628 -7.606 2.915 1.00 0.00 N ATOM 412 CA TYR A 27 2.531 -6.167 3.150 1.00 0.00 C ATOM 413 C TYR A 27 3.846 -5.458 2.851 1.00 0.00 C ATOM 414 O TYR A 27 4.208 -4.492 3.520 1.00 0.00 O ATOM 415 CB TYR A 27 2.080 -5.857 4.580 1.00 0.00 C ATOM 416 CG TYR A 27 0.579 -5.778 4.740 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.179 -4.937 3.932 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.080 -6.534 5.700 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.548 -4.852 4.078 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.450 -6.455 5.852 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.179 -5.612 5.040 1.00 0.00 C ATOM 422 OH TYR A 27 -3.545 -5.533 5.188 1.00 0.00 O ATOM 0 H TYR A 27 1.915 -7.965 2.280 1.00 0.00 H new ATOM 0 HA TYR A 27 1.774 -5.789 2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.468 -6.626 5.249 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.520 -4.910 4.893 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.313 -4.341 3.178 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.488 -7.195 6.338 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.122 -4.194 3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.948 -7.050 6.603 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.831 -6.133 5.908 1.00 0.00 H new ATOM 432 N ILE A 28 4.556 -5.931 1.837 1.00 0.00 N ATOM 433 CA ILE A 28 5.818 -5.322 1.461 1.00 0.00 C ATOM 434 C ILE A 28 5.678 -4.491 0.198 1.00 0.00 C ATOM 435 O ILE A 28 4.594 -4.356 -0.368 1.00 0.00 O ATOM 436 CB ILE A 28 6.932 -6.365 1.244 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.464 -7.461 0.279 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.374 -6.961 2.573 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.530 -8.482 -0.056 1.00 0.00 C ATOM 0 H ILE A 28 4.280 -6.729 1.265 1.00 0.00 H new ATOM 0 HA ILE A 28 6.098 -4.680 2.296 1.00 0.00 H new ATOM 0 HB ILE A 28 7.791 -5.865 0.796 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.608 -7.975 0.716 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.119 -6.995 -0.644 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.161 -7.695 2.399 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.753 -6.169 3.219 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.525 -7.446 3.054 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.121 -9.223 -0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.378 -7.982 -0.524 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.859 -8.977 0.857 1.00 0.00 H new ATOM 451 N CYS A 29 6.802 -3.969 -0.244 1.00 0.00 N ATOM 452 CA CYS A 29 6.866 -3.106 -1.406 1.00 0.00 C ATOM 453 C CYS A 29 7.042 -3.948 -2.658 1.00 0.00 C ATOM 454 O CYS A 29 7.764 -4.941 -2.638 1.00 0.00 O ATOM 455 CB CYS A 29 8.065 -2.183 -1.236 1.00 0.00 C ATOM 456 SG CYS A 29 8.296 -0.926 -2.509 1.00 0.00 S ATOM 0 H CYS A 29 7.707 -4.133 0.197 1.00 0.00 H new ATOM 0 HA CYS A 29 5.949 -2.525 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.976 -1.681 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.965 -2.796 -1.194 1.00 0.00 H new ATOM 461 N PRO A 30 6.406 -3.558 -3.764 1.00 0.00 N ATOM 462 CA PRO A 30 6.535 -4.277 -5.023 1.00 0.00 C ATOM 463 C PRO A 30 7.837 -3.913 -5.722 1.00 0.00 C ATOM 464 O PRO A 30 8.256 -4.564 -6.678 1.00 0.00 O ATOM 465 CB PRO A 30 5.329 -3.789 -5.822 1.00 0.00 C ATOM 466 CG PRO A 30 5.079 -2.406 -5.328 1.00 0.00 C ATOM 467 CD PRO A 30 5.523 -2.377 -3.888 1.00 0.00 C ATOM 0 HA PRO A 30 6.559 -5.360 -4.902 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.535 -3.795 -6.892 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.462 -4.430 -5.660 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.633 -1.677 -5.919 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.023 -2.149 -5.413 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.054 -1.455 -3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.674 -2.439 -3.207 1.00 0.00 H new ATOM 475 N ARG A 31 8.467 -2.852 -5.228 1.00 0.00 N ATOM 476 CA ARG A 31 9.691 -2.353 -5.813 1.00 0.00 C ATOM 477 C ARG A 31 10.924 -2.838 -5.051 1.00 0.00 C ATOM 478 O ARG A 31 11.913 -3.237 -5.661 1.00 0.00 O ATOM 479 CB ARG A 31 9.663 -0.829 -5.832 1.00 0.00 C ATOM 480 CG ARG A 31 8.277 -0.257 -6.044 1.00 0.00 C ATOM 481 CD ARG A 31 8.315 1.032 -6.835 1.00 0.00 C ATOM 482 NE ARG A 31 8.806 0.827 -8.199 1.00 0.00 N ATOM 483 CZ ARG A 31 8.183 1.268 -9.293 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.021 1.903 -9.197 1.00 0.00 N ATOM 485 NH2 ARG A 31 8.718 1.061 -10.491 1.00 0.00 N ATOM 0 H ARG A 31 8.142 -2.323 -4.419 1.00 0.00 H new ATOM 0 HA ARG A 31 9.758 -2.738 -6.830 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.063 -0.454 -4.890 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.321 -0.470 -6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.659 -0.986 -6.568 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.807 -0.076 -5.077 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.315 1.464 -6.871 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.955 1.752 -6.324 1.00 0.00 H new ATOM 0 HE ARG A 31 9.680 0.315 -8.320 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.598 2.057 -8.282 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.551 2.237 -10.039 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.605 0.565 -10.574 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.242 1.398 -11.327 1.00 0.00 H new ATOM 499 N CYS A 32 10.877 -2.803 -3.718 1.00 0.00 N ATOM 500 CA CYS A 32 12.065 -3.153 -2.940 1.00 0.00 C ATOM 501 C CYS A 32 11.806 -4.269 -1.927 1.00 0.00 C ATOM 502 O CYS A 32 12.740 -4.774 -1.308 1.00 0.00 O ATOM 503 CB CYS A 32 12.638 -1.920 -2.237 1.00 0.00 C ATOM 504 SG CYS A 32 11.589 -1.219 -0.939 1.00 0.00 S ATOM 0 H CYS A 32 10.057 -2.545 -3.169 1.00 0.00 H new ATOM 0 HA CYS A 32 12.798 -3.533 -3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.601 -2.185 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.828 -1.150 -2.985 1.00 0.00 H new ATOM 509 N GLU A 33 10.531 -4.642 -1.765 1.00 0.00 N ATOM 510 CA GLU A 33 10.139 -5.750 -0.885 1.00 0.00 C ATOM 511 C GLU A 33 10.594 -5.515 0.553 1.00 0.00 C ATOM 512 O GLU A 33 10.906 -6.455 1.277 1.00 0.00 O ATOM 513 CB GLU A 33 10.714 -7.067 -1.417 1.00 0.00 C ATOM 514 CG GLU A 33 10.273 -7.391 -2.835 1.00 0.00 C ATOM 515 CD GLU A 33 10.970 -8.610 -3.400 1.00 0.00 C ATOM 516 OE1 GLU A 33 12.104 -8.474 -3.900 1.00 0.00 O ATOM 517 OE2 GLU A 33 10.381 -9.713 -3.363 1.00 0.00 O ATOM 0 H GLU A 33 9.748 -4.189 -2.236 1.00 0.00 H new ATOM 0 HA GLU A 33 9.050 -5.807 -0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.802 -7.018 -1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.412 -7.880 -0.756 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.196 -7.555 -2.847 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.472 -6.533 -3.478 1.00 0.00 H new ATOM 524 N SER A 34 10.587 -4.257 0.971 1.00 0.00 N ATOM 525 CA SER A 34 11.109 -3.886 2.280 1.00 0.00 C ATOM 526 C SER A 34 10.012 -3.869 3.341 1.00 0.00 C ATOM 527 O SER A 34 10.098 -4.579 4.340 1.00 0.00 O ATOM 528 CB SER A 34 11.823 -2.529 2.203 1.00 0.00 C ATOM 529 OG SER A 34 12.052 -1.992 3.493 1.00 0.00 O ATOM 0 H SER A 34 10.226 -3.476 0.423 1.00 0.00 H new ATOM 0 HA SER A 34 11.833 -4.644 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.773 -2.645 1.682 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.222 -1.832 1.619 1.00 0.00 H new ATOM 0 HG SER A 34 11.958 -1.017 3.463 1.00 0.00 H new ATOM 535 N GLY A 35 8.975 -3.076 3.119 1.00 0.00 N ATOM 536 CA GLY A 35 7.881 -3.035 4.059 1.00 0.00 C ATOM 537 C GLY A 35 7.717 -1.676 4.702 1.00 0.00 C ATOM 538 O GLY A 35 6.696 -1.403 5.331 1.00 0.00 O ATOM 0 H GLY A 35 8.874 -2.464 2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.957 -3.305 3.547 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.045 -3.783 4.835 1.00 0.00 H new ATOM 542 N PHE A 36 8.731 -0.828 4.563 1.00 0.00 N ATOM 543 CA PHE A 36 8.641 0.547 5.049 1.00 0.00 C ATOM 544 C PHE A 36 7.730 1.371 4.152 1.00 0.00 C ATOM 545 O PHE A 36 8.192 2.061 3.242 1.00 0.00 O ATOM 546 CB PHE A 36 10.023 1.194 5.123 1.00 0.00 C ATOM 547 CG PHE A 36 10.775 0.847 6.370 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.169 -0.456 6.620 1.00 0.00 C ATOM 549 CD2 PHE A 36 11.077 1.827 7.297 1.00 0.00 C ATOM 550 CE1 PHE A 36 11.855 -0.774 7.774 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.764 1.517 8.455 1.00 0.00 C ATOM 552 CZ PHE A 36 12.154 0.213 8.693 1.00 0.00 C ATOM 0 H PHE A 36 9.619 -1.065 4.121 1.00 0.00 H new ATOM 0 HA PHE A 36 8.219 0.519 6.054 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.608 0.885 4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.913 2.277 5.063 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.937 -1.231 5.905 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.772 2.847 7.114 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.158 -1.794 7.959 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.995 2.291 9.172 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.692 -0.034 9.596 1.00 0.00 H new ATOM 562 N ILE A 37 6.434 1.287 4.407 1.00 0.00 N ATOM 563 CA ILE A 37 5.442 1.933 3.568 1.00 0.00 C ATOM 564 C ILE A 37 4.379 2.623 4.412 1.00 0.00 C ATOM 565 O ILE A 37 4.090 2.198 5.530 1.00 0.00 O ATOM 566 CB ILE A 37 4.777 0.912 2.618 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.165 -0.256 3.412 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.791 0.413 1.601 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.695 -1.414 2.549 1.00 0.00 C ATOM 0 H ILE A 37 6.044 0.772 5.196 1.00 0.00 H new ATOM 0 HA ILE A 37 5.955 2.686 2.971 1.00 0.00 H new ATOM 0 HB ILE A 37 3.966 1.406 2.083 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.904 -0.624 4.124 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.321 0.116 3.993 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.315 -0.306 0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.166 1.254 1.018 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.621 -0.067 2.120 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.277 -2.195 3.184 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.931 -1.064 1.855 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.539 -1.816 1.988 1.00 0.00 H new ATOM 581 N GLU A 38 3.806 3.686 3.871 1.00 0.00 N ATOM 582 CA GLU A 38 2.785 4.448 4.576 1.00 0.00 C ATOM 583 C GLU A 38 1.437 4.328 3.886 1.00 0.00 C ATOM 584 O GLU A 38 1.310 4.609 2.698 1.00 0.00 O ATOM 585 CB GLU A 38 3.177 5.920 4.673 1.00 0.00 C ATOM 586 CG GLU A 38 4.267 6.197 5.690 1.00 0.00 C ATOM 587 CD GLU A 38 4.463 7.676 5.936 1.00 0.00 C ATOM 588 OE1 GLU A 38 5.249 8.308 5.206 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.838 8.215 6.875 1.00 0.00 O ATOM 0 H GLU A 38 4.031 4.043 2.942 1.00 0.00 H new ATOM 0 HA GLU A 38 2.704 4.032 5.580 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.511 6.263 3.694 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.294 6.505 4.932 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.017 5.705 6.630 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.204 5.762 5.342 1.00 0.00 H new ATOM 596 N GLU A 39 0.444 3.894 4.641 1.00 0.00 N ATOM 597 CA GLU A 39 -0.914 3.784 4.150 1.00 0.00 C ATOM 598 C GLU A 39 -1.520 5.177 4.059 1.00 0.00 C ATOM 599 O GLU A 39 -1.653 5.873 5.068 1.00 0.00 O ATOM 600 CB GLU A 39 -1.715 2.869 5.086 1.00 0.00 C ATOM 601 CG GLU A 39 -3.071 2.432 4.552 1.00 0.00 C ATOM 602 CD GLU A 39 -4.178 3.425 4.833 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.319 3.849 6.001 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.922 3.769 3.895 1.00 0.00 O ATOM 0 H GLU A 39 0.559 3.608 5.613 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.934 3.342 3.154 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.121 1.980 5.297 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.864 3.385 6.034 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.996 2.278 3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.334 1.471 4.994 1.00 0.00 H new ATOM 611 N LEU A 40 -1.851 5.582 2.845 1.00 0.00 N ATOM 612 CA LEU A 40 -2.308 6.943 2.585 1.00 0.00 C ATOM 613 C LEU A 40 -3.773 7.125 2.966 1.00 0.00 C ATOM 614 O LEU A 40 -4.640 7.017 2.074 1.00 0.00 O ATOM 615 CB LEU A 40 -2.106 7.298 1.110 1.00 0.00 C ATOM 616 CG LEU A 40 -0.662 7.246 0.610 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.599 7.585 -0.866 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.224 8.186 1.416 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.054 7.387 4.154 1.00 0.00 O ATOM 0 H LEU A 40 -1.813 4.987 2.018 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.713 7.614 3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.706 6.617 0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.495 8.302 0.940 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.290 6.231 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.436 7.543 -1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.195 6.867 -1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.993 8.589 -1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.247 8.132 1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.145 9.207 1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.205 7.893 2.466 1.00 0.00 H new TER 631 LEU A 40 HETATM 632 ZN ZN A 101 10.119 0.289 -1.843 1.00 0.00 ZN