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= -2.24! USER MOD Set 1.2: A 34 SER OG : rot -152:sc= 1.32 USER MOD Single : A 0 SER OG : rot -170:sc= -0.303 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0466 USER MOD Single : A 7 HIS : no HE2:sc= 0.925 K(o=0.92,f=-5.3!) USER MOD Single : A -1 GLY N :NH3+ -138:sc= 0.0425 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= 0.686 K(o=0.69,f=-6.2!) USER MOD Single : A 17 SER OG : rot 19:sc= 0.98 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -9.416 -6.392 -11.061 1.00 0.00 N ATOM 2 CA GLY A -1 -10.523 -5.589 -10.490 1.00 0.00 C ATOM 3 C GLY A -1 -10.118 -4.920 -9.194 1.00 0.00 C ATOM 4 O GLY A -1 -8.935 -4.673 -8.963 1.00 0.00 O ATOM 0 H1 GLY A -1 -9.376 -6.245 -12.090 1.00 0.00 H new ATOM 0 H2 GLY A -1 -8.516 -6.096 -10.633 1.00 0.00 H new ATOM 0 H3 GLY A -1 -9.579 -7.400 -10.861 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -10.832 -4.831 -11.210 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -11.386 -6.232 -10.314 1.00 0.00 H new ATOM 10 N SER A 0 -11.092 -4.631 -8.345 1.00 0.00 N ATOM 11 CA SER A 0 -10.823 -4.008 -7.061 1.00 0.00 C ATOM 12 C SER A 0 -10.763 -5.055 -5.952 1.00 0.00 C ATOM 13 O SER A 0 -10.155 -4.822 -4.904 1.00 0.00 O ATOM 14 CB SER A 0 -11.895 -2.962 -6.759 1.00 0.00 C ATOM 15 OG SER A 0 -13.189 -3.478 -7.025 1.00 0.00 O ATOM 0 H SER A 0 -12.078 -4.819 -8.524 1.00 0.00 H new ATOM 0 HA SER A 0 -9.852 -3.515 -7.107 1.00 0.00 H new ATOM 0 HB2 SER A 0 -11.828 -2.656 -5.715 1.00 0.00 H new ATOM 0 HB3 SER A 0 -11.722 -2.072 -7.364 1.00 0.00 H new ATOM 0 HG SER A 0 -13.846 -2.753 -6.979 1.00 0.00 H new ATOM 21 N MET A 1 -11.398 -6.205 -6.206 1.00 0.00 N ATOM 22 CA MET A 1 -11.426 -7.339 -5.273 1.00 0.00 C ATOM 23 C MET A 1 -12.284 -7.027 -4.050 1.00 0.00 C ATOM 24 O MET A 1 -13.355 -7.606 -3.865 1.00 0.00 O ATOM 25 CB MET A 1 -10.004 -7.736 -4.845 1.00 0.00 C ATOM 26 CG MET A 1 -9.951 -8.959 -3.943 1.00 0.00 C ATOM 27 SD MET A 1 -8.271 -9.363 -3.427 1.00 0.00 S ATOM 28 CE MET A 1 -8.560 -10.845 -2.463 1.00 0.00 C ATOM 0 H MET A 1 -11.911 -6.377 -7.071 1.00 0.00 H new ATOM 0 HA MET A 1 -11.875 -8.184 -5.796 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.407 -7.928 -5.737 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.543 -6.895 -4.328 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.566 -8.783 -3.061 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.382 -9.812 -4.467 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.612 -11.217 -2.074 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.227 -10.615 -1.633 1.00 0.00 H new ATOM 0 HE3 MET A 1 -9.017 -11.607 -3.095 1.00 0.00 H new ATOM 38 N ALA A 2 -11.828 -6.086 -3.240 1.00 0.00 N ATOM 39 CA ALA A 2 -12.526 -5.704 -2.025 1.00 0.00 C ATOM 40 C ALA A 2 -13.329 -4.439 -2.276 1.00 0.00 C ATOM 41 O ALA A 2 -13.293 -3.493 -1.493 1.00 0.00 O ATOM 42 CB ALA A 2 -11.540 -5.508 -0.885 1.00 0.00 C ATOM 0 H ALA A 2 -10.966 -5.567 -3.406 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.212 -6.501 -1.738 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.080 -5.222 0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -11.001 -6.438 -0.706 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.831 -4.723 -1.148 1.00 0.00 H new ATOM 48 N GLU A 3 -14.025 -4.439 -3.400 1.00 0.00 N ATOM 49 CA GLU A 3 -14.847 -3.315 -3.838 1.00 0.00 C ATOM 50 C GLU A 3 -15.722 -2.775 -2.706 1.00 0.00 C ATOM 51 O GLU A 3 -15.658 -1.592 -2.368 1.00 0.00 O ATOM 52 CB GLU A 3 -15.725 -3.768 -5.003 1.00 0.00 C ATOM 53 CG GLU A 3 -16.570 -2.672 -5.618 1.00 0.00 C ATOM 54 CD GLU A 3 -17.410 -3.187 -6.764 1.00 0.00 C ATOM 55 OE1 GLU A 3 -16.898 -3.254 -7.904 1.00 0.00 O ATOM 56 OE2 GLU A 3 -18.584 -3.542 -6.534 1.00 0.00 O ATOM 0 H GLU A 3 -14.038 -5.229 -4.045 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.186 -2.507 -4.152 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -15.087 -4.195 -5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.383 -4.565 -4.657 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.220 -2.243 -4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.923 -1.870 -5.973 1.00 0.00 H new ATOM 63 N ALA A 4 -16.513 -3.651 -2.104 1.00 0.00 N ATOM 64 CA ALA A 4 -17.465 -3.247 -1.080 1.00 0.00 C ATOM 65 C ALA A 4 -16.880 -3.375 0.326 1.00 0.00 C ATOM 66 O ALA A 4 -17.597 -3.683 1.281 1.00 0.00 O ATOM 67 CB ALA A 4 -18.733 -4.079 -1.200 1.00 0.00 C ATOM 0 H ALA A 4 -16.514 -4.650 -2.308 1.00 0.00 H new ATOM 0 HA ALA A 4 -17.701 -2.195 -1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -19.443 -3.773 -0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -19.176 -3.927 -2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -18.490 -5.134 -1.070 1.00 0.00 H new ATOM 73 N SER A 5 -15.579 -3.151 0.454 1.00 0.00 N ATOM 74 CA SER A 5 -14.916 -3.216 1.751 1.00 0.00 C ATOM 75 C SER A 5 -13.689 -2.309 1.776 1.00 0.00 C ATOM 76 O SER A 5 -12.814 -2.421 0.916 1.00 0.00 O ATOM 77 CB SER A 5 -14.506 -4.658 2.063 1.00 0.00 C ATOM 78 OG SER A 5 -15.633 -5.522 2.065 1.00 0.00 O ATOM 0 H SER A 5 -14.961 -2.922 -0.325 1.00 0.00 H new ATOM 0 HA SER A 5 -15.617 -2.872 2.511 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.782 -5.001 1.324 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.013 -4.697 3.034 1.00 0.00 H new ATOM 0 HG SER A 5 -15.344 -6.437 2.265 1.00 0.00 H new ATOM 84 N PRO A 6 -13.621 -1.381 2.749 1.00 0.00 N ATOM 85 CA PRO A 6 -12.449 -0.518 2.937 1.00 0.00 C ATOM 86 C PRO A 6 -11.169 -1.338 3.029 1.00 0.00 C ATOM 87 O PRO A 6 -11.057 -2.237 3.862 1.00 0.00 O ATOM 88 CB PRO A 6 -12.734 0.189 4.264 1.00 0.00 C ATOM 89 CG PRO A 6 -14.217 0.174 4.390 1.00 0.00 C ATOM 90 CD PRO A 6 -14.677 -1.101 3.739 1.00 0.00 C ATOM 0 HA PRO A 6 -12.299 0.172 2.107 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.261 -0.329 5.098 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.347 1.208 4.261 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.520 0.209 5.437 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.659 1.043 3.901 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -14.773 -1.910 4.463 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.651 -0.981 3.264 1.00 0.00 H new ATOM 98 N HIS A 7 -10.209 -1.035 2.170 1.00 0.00 N ATOM 99 CA HIS A 7 -9.006 -1.847 2.065 1.00 0.00 C ATOM 100 C HIS A 7 -7.781 -0.986 1.775 1.00 0.00 C ATOM 101 O HIS A 7 -7.866 -0.003 1.035 1.00 0.00 O ATOM 102 CB HIS A 7 -9.179 -2.904 0.964 1.00 0.00 C ATOM 103 CG HIS A 7 -9.482 -2.336 -0.392 1.00 0.00 C ATOM 104 ND1 HIS A 7 -10.760 -2.196 -0.879 1.00 0.00 N ATOM 105 CD2 HIS A 7 -8.661 -1.872 -1.365 1.00 0.00 C ATOM 106 CE1 HIS A 7 -10.715 -1.674 -2.088 1.00 0.00 C ATOM 107 NE2 HIS A 7 -9.453 -1.464 -2.408 1.00 0.00 N ATOM 0 H HIS A 7 -10.238 -0.236 1.537 1.00 0.00 H new ATOM 0 HA HIS A 7 -8.850 -2.345 3.022 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.268 -3.499 0.901 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.983 -3.582 1.250 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -11.612 -2.456 -0.381 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.582 -1.831 -1.326 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -11.569 -1.455 -2.712 1.00 0.00 H new ATOM 116 N PRO A 8 -6.625 -1.343 2.356 1.00 0.00 N ATOM 117 CA PRO A 8 -5.362 -0.668 2.079 1.00 0.00 C ATOM 118 C PRO A 8 -4.816 -1.052 0.709 1.00 0.00 C ATOM 119 O PRO A 8 -4.767 -2.233 0.359 1.00 0.00 O ATOM 120 CB PRO A 8 -4.417 -1.166 3.183 1.00 0.00 C ATOM 121 CG PRO A 8 -5.258 -1.972 4.118 1.00 0.00 C ATOM 122 CD PRO A 8 -6.450 -2.429 3.330 1.00 0.00 C ATOM 0 HA PRO A 8 -5.474 0.416 2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.613 -1.770 2.764 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.950 -0.329 3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.700 -2.824 4.506 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.566 -1.375 4.976 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.270 -3.387 2.842 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.330 -2.553 3.961 1.00 0.00 H new ATOM 130 N GLY A 9 -4.417 -0.059 -0.066 1.00 0.00 N ATOM 131 CA GLY A 9 -3.878 -0.321 -1.380 1.00 0.00 C ATOM 132 C GLY A 9 -2.884 0.735 -1.790 1.00 0.00 C ATOM 133 O GLY A 9 -1.777 0.428 -2.224 1.00 0.00 O ATOM 0 H GLY A 9 -4.457 0.927 0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.396 -1.299 -1.388 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.690 -0.360 -2.106 1.00 0.00 H new ATOM 137 N ARG A 10 -3.283 1.984 -1.644 1.00 0.00 N ATOM 138 CA ARG A 10 -2.404 3.102 -1.927 1.00 0.00 C ATOM 139 C ARG A 10 -1.422 3.312 -0.779 1.00 0.00 C ATOM 140 O ARG A 10 -1.791 3.772 0.305 1.00 0.00 O ATOM 141 CB ARG A 10 -3.220 4.371 -2.164 1.00 0.00 C ATOM 142 CG ARG A 10 -4.242 4.637 -1.075 1.00 0.00 C ATOM 143 CD ARG A 10 -4.659 6.091 -1.044 1.00 0.00 C ATOM 144 NE ARG A 10 -5.999 6.293 -1.587 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.948 7.002 -0.981 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.724 7.540 0.213 1.00 0.00 N ATOM 147 NH2 ARG A 10 -8.129 7.158 -1.562 1.00 0.00 N ATOM 0 H ARG A 10 -4.216 2.251 -1.329 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.838 2.877 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.543 5.223 -2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.733 4.292 -3.123 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.119 4.010 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.825 4.357 -0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.627 6.454 -0.017 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.945 6.684 -1.615 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.221 5.865 -2.486 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.821 7.410 0.669 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.455 8.083 0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.309 6.735 -2.472 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.858 7.701 -1.099 1.00 0.00 H new ATOM 161 N TYR A 11 -0.177 2.948 -1.008 1.00 0.00 N ATOM 162 CA TYR A 11 0.864 3.126 -0.012 1.00 0.00 C ATOM 163 C TYR A 11 1.979 3.991 -0.549 1.00 0.00 C ATOM 164 O TYR A 11 2.065 4.235 -1.750 1.00 0.00 O ATOM 165 CB TYR A 11 1.440 1.786 0.429 1.00 0.00 C ATOM 166 CG TYR A 11 0.662 1.111 1.532 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.600 0.579 1.308 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.205 0.996 2.802 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.294 -0.052 2.320 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.521 0.370 3.820 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.729 -0.156 3.576 1.00 0.00 C ATOM 172 OH TYR A 11 -1.418 -0.788 4.589 1.00 0.00 O ATOM 0 H TYR A 11 0.142 2.525 -1.880 1.00 0.00 H new ATOM 0 HA TYR A 11 0.408 3.616 0.848 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.480 1.119 -0.432 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.466 1.937 0.763 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.045 0.660 0.327 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.185 1.406 2.997 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.275 -0.463 2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.961 0.292 4.803 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.880 -0.776 5.408 1.00 0.00 H new ATOM 182 N PHE A 12 2.823 4.453 0.346 1.00 0.00 N ATOM 183 CA PHE A 12 3.984 5.223 -0.034 1.00 0.00 C ATOM 184 C PHE A 12 5.224 4.644 0.627 1.00 0.00 C ATOM 185 O PHE A 12 5.367 4.689 1.846 1.00 0.00 O ATOM 186 CB PHE A 12 3.795 6.679 0.368 1.00 0.00 C ATOM 187 CG PHE A 12 4.710 7.613 -0.352 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.354 8.095 -1.595 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.915 8.002 0.202 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.186 8.955 -2.282 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.757 8.863 -0.480 1.00 0.00 C ATOM 192 CZ PHE A 12 6.391 9.341 -1.724 1.00 0.00 C ATOM 0 H PHE A 12 2.725 4.307 1.351 1.00 0.00 H new ATOM 0 HA PHE A 12 4.110 5.175 -1.116 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.763 6.971 0.175 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.958 6.777 1.441 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.414 7.796 -2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.202 7.631 1.175 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.897 9.326 -3.254 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.698 9.161 -0.041 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.044 10.014 -2.259 1.00 0.00 H new ATOM 202 N CYS A 13 6.107 4.087 -0.178 1.00 0.00 N ATOM 203 CA CYS A 13 7.310 3.461 0.337 1.00 0.00 C ATOM 204 C CYS A 13 8.338 4.514 0.728 1.00 0.00 C ATOM 205 O CYS A 13 8.562 5.470 -0.002 1.00 0.00 O ATOM 206 CB CYS A 13 7.893 2.507 -0.705 1.00 0.00 C ATOM 207 SG CYS A 13 9.496 1.808 -0.248 1.00 0.00 S ATOM 0 H CYS A 13 6.014 4.055 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 13 7.050 2.891 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.188 1.693 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.996 3.038 -1.651 1.00 0.00 H new ATOM 212 N HIS A 14 8.952 4.329 1.889 1.00 0.00 N ATOM 213 CA HIS A 14 9.995 5.228 2.368 1.00 0.00 C ATOM 214 C HIS A 14 11.339 4.862 1.760 1.00 0.00 C ATOM 215 O HIS A 14 12.224 5.704 1.621 1.00 0.00 O ATOM 216 CB HIS A 14 10.083 5.185 3.896 1.00 0.00 C ATOM 217 CG HIS A 14 9.188 6.177 4.566 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.630 7.066 5.524 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.870 6.428 4.404 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.623 7.821 5.918 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.547 7.454 5.254 1.00 0.00 N ATOM 0 H HIS A 14 8.743 3.557 2.522 1.00 0.00 H new ATOM 0 HA HIS A 14 9.736 6.241 2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.826 4.183 4.240 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.113 5.372 4.199 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.198 5.916 3.731 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.673 8.606 6.658 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.620 7.867 5.356 1.00 0.00 H new ATOM 230 N CYS A 15 11.471 3.601 1.385 1.00 0.00 N ATOM 231 CA CYS A 15 12.692 3.093 0.782 1.00 0.00 C ATOM 232 C CYS A 15 12.807 3.570 -0.667 1.00 0.00 C ATOM 233 O CYS A 15 13.884 3.946 -1.128 1.00 0.00 O ATOM 234 CB CYS A 15 12.678 1.566 0.853 1.00 0.00 C ATOM 235 SG CYS A 15 12.285 0.933 2.495 1.00 0.00 S ATOM 0 H CYS A 15 10.736 2.901 1.490 1.00 0.00 H new ATOM 0 HA CYS A 15 13.558 3.471 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.949 1.183 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.653 1.186 0.548 1.00 0.00 H new ATOM 0 HG CYS A 15 13.382 0.582 3.099 1.00 0.00 H new ATOM 241 N CYS A 16 11.679 3.574 -1.370 1.00 0.00 N ATOM 242 CA CYS A 16 11.646 3.996 -2.768 1.00 0.00 C ATOM 243 C CYS A 16 11.202 5.453 -2.890 1.00 0.00 C ATOM 244 O CYS A 16 11.411 6.100 -3.917 1.00 0.00 O ATOM 245 CB CYS A 16 10.687 3.116 -3.574 1.00 0.00 C ATOM 246 SG CYS A 16 11.106 1.356 -3.621 1.00 0.00 S ATOM 0 H CYS A 16 10.774 3.290 -0.995 1.00 0.00 H new ATOM 0 HA CYS A 16 12.656 3.895 -3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.685 3.223 -3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.649 3.491 -4.597 1.00 0.00 H new ATOM 251 N SER A 17 10.589 5.946 -1.813 1.00 0.00 N ATOM 252 CA SER A 17 9.949 7.266 -1.759 1.00 0.00 C ATOM 253 C SER A 17 8.999 7.478 -2.938 1.00 0.00 C ATOM 254 O SER A 17 8.998 8.530 -3.577 1.00 0.00 O ATOM 255 CB SER A 17 10.978 8.404 -1.645 1.00 0.00 C ATOM 256 OG SER A 17 11.966 8.350 -2.665 1.00 0.00 O ATOM 0 H SER A 17 10.521 5.431 -0.935 1.00 0.00 H new ATOM 0 HA SER A 17 9.350 7.292 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.461 9.363 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.464 8.354 -0.670 1.00 0.00 H new ATOM 0 HG SER A 17 11.638 7.803 -3.409 1.00 0.00 H new ATOM 262 N VAL A 18 8.181 6.460 -3.203 1.00 0.00 N ATOM 263 CA VAL A 18 7.197 6.503 -4.281 1.00 0.00 C ATOM 264 C VAL A 18 5.899 5.852 -3.833 1.00 0.00 C ATOM 265 O VAL A 18 5.864 5.138 -2.823 1.00 0.00 O ATOM 266 CB VAL A 18 7.683 5.779 -5.554 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.946 6.414 -6.104 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.905 4.305 -5.275 1.00 0.00 C ATOM 0 H VAL A 18 8.182 5.586 -2.678 1.00 0.00 H new ATOM 0 HA VAL A 18 7.044 7.556 -4.517 1.00 0.00 H new ATOM 0 HB VAL A 18 6.905 5.878 -6.311 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.261 5.880 -7.000 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.750 7.457 -6.353 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.736 6.362 -5.354 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.247 3.810 -6.184 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.657 4.192 -4.495 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.970 3.852 -4.946 1.00 0.00 H new ATOM 278 N GLU A 19 4.845 6.092 -4.594 1.00 0.00 N ATOM 279 CA GLU A 19 3.537 5.538 -4.297 1.00 0.00 C ATOM 280 C GLU A 19 3.443 4.121 -4.853 1.00 0.00 C ATOM 281 O GLU A 19 3.718 3.889 -6.031 1.00 0.00 O ATOM 282 CB GLU A 19 2.448 6.416 -4.913 1.00 0.00 C ATOM 283 CG GLU A 19 1.195 6.516 -4.075 1.00 0.00 C ATOM 284 CD GLU A 19 0.027 7.088 -4.849 1.00 0.00 C ATOM 285 OE1 GLU A 19 0.044 8.303 -5.141 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.904 6.324 -5.183 1.00 0.00 O ATOM 0 H GLU A 19 4.872 6.674 -5.431 1.00 0.00 H new ATOM 0 HA GLU A 19 3.396 5.508 -3.217 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.849 7.417 -5.071 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.187 6.019 -5.894 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.931 5.526 -3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.392 7.142 -3.205 1.00 0.00 H new ATOM 293 N ILE A 20 3.056 3.180 -4.007 1.00 0.00 N ATOM 294 CA ILE A 20 3.040 1.770 -4.374 1.00 0.00 C ATOM 295 C ILE A 20 1.746 1.100 -3.955 1.00 0.00 C ATOM 296 O ILE A 20 0.947 1.660 -3.202 1.00 0.00 O ATOM 297 CB ILE A 20 4.190 0.987 -3.702 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.114 1.151 -2.186 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.542 1.437 -4.228 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.248 -0.148 -1.429 1.00 0.00 C ATOM 0 H ILE A 20 2.746 3.368 -3.054 1.00 0.00 H new ATOM 0 HA ILE A 20 3.150 1.749 -5.458 1.00 0.00 H new ATOM 0 HB ILE A 20 4.079 -0.069 -3.948 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.901 1.833 -1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.163 1.616 -1.927 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.331 0.868 -3.737 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.589 1.268 -5.304 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.678 2.499 -4.022 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.185 0.047 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.446 -0.825 -1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.211 -0.605 -1.658 1.00 0.00 H new ATOM 312 N VAL A 21 1.559 -0.099 -4.470 1.00 0.00 N ATOM 313 CA VAL A 21 0.535 -1.002 -3.995 1.00 0.00 C ATOM 314 C VAL A 21 1.225 -2.253 -3.438 1.00 0.00 C ATOM 315 O VAL A 21 1.849 -3.016 -4.179 1.00 0.00 O ATOM 316 CB VAL A 21 -0.464 -1.364 -5.119 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.273 -1.748 -6.394 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.405 -2.477 -4.677 1.00 0.00 C ATOM 0 H VAL A 21 2.119 -0.475 -5.235 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.047 -0.519 -3.210 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.068 -0.481 -5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.450 -1.999 -7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.887 -0.910 -6.726 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.911 -2.610 -6.200 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.097 -2.712 -5.486 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.825 -3.365 -4.426 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.968 -2.152 -3.802 1.00 0.00 H new ATOM 328 N PRO A 22 1.170 -2.445 -2.113 1.00 0.00 N ATOM 329 CA PRO A 22 1.926 -3.497 -1.428 1.00 0.00 C ATOM 330 C PRO A 22 1.509 -4.895 -1.839 1.00 0.00 C ATOM 331 O PRO A 22 0.357 -5.132 -2.207 1.00 0.00 O ATOM 332 CB PRO A 22 1.598 -3.284 0.054 1.00 0.00 C ATOM 333 CG PRO A 22 1.053 -1.909 0.135 1.00 0.00 C ATOM 334 CD PRO A 22 0.364 -1.662 -1.171 1.00 0.00 C ATOM 0 HA PRO A 22 2.987 -3.428 -1.669 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.872 -4.017 0.406 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.488 -3.393 0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.357 -1.814 0.968 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.849 -1.183 0.300 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.674 -1.996 -1.151 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.354 -0.603 -1.430 1.00 0.00 H new ATOM 342 N ARG A 23 2.455 -5.821 -1.776 1.00 0.00 N ATOM 343 CA ARG A 23 2.134 -7.220 -1.949 1.00 0.00 C ATOM 344 C ARG A 23 1.409 -7.686 -0.700 1.00 0.00 C ATOM 345 O ARG A 23 2.035 -7.986 0.314 1.00 0.00 O ATOM 346 CB ARG A 23 3.402 -8.046 -2.182 1.00 0.00 C ATOM 347 CG ARG A 23 4.093 -7.755 -3.508 1.00 0.00 C ATOM 348 CD ARG A 23 5.309 -8.643 -3.709 1.00 0.00 C ATOM 349 NE ARG A 23 5.963 -8.410 -4.999 1.00 0.00 N ATOM 350 CZ ARG A 23 7.024 -9.090 -5.432 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.553 -10.046 -4.682 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.551 -8.819 -6.622 1.00 0.00 N ATOM 0 H ARG A 23 3.442 -5.626 -1.608 1.00 0.00 H new ATOM 0 HA ARG A 23 1.500 -7.354 -2.825 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.103 -7.855 -1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.147 -9.105 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.390 -7.908 -4.327 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.396 -6.708 -3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.023 -8.464 -2.905 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.008 -9.688 -3.641 1.00 0.00 H new ATOM 0 HE ARG A 23 5.582 -7.682 -5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.148 -10.263 -3.771 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.365 -10.565 -5.016 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.143 -8.089 -7.206 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.363 -9.341 -6.951 1.00 0.00 H new ATOM 366 N LEU A 24 0.089 -7.739 -0.793 1.00 0.00 N ATOM 367 CA LEU A 24 -0.788 -7.869 0.364 1.00 0.00 C ATOM 368 C LEU A 24 -0.459 -9.050 1.291 1.00 0.00 C ATOM 369 O LEU A 24 -0.494 -8.881 2.509 1.00 0.00 O ATOM 370 CB LEU A 24 -2.236 -7.929 -0.103 1.00 0.00 C ATOM 371 CG LEU A 24 -3.113 -6.771 0.379 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.415 -6.913 1.862 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.437 -5.434 0.102 1.00 0.00 C ATOM 0 H LEU A 24 -0.410 -7.693 -1.682 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.621 -6.983 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.251 -7.949 -1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.675 -8.866 0.239 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.053 -6.803 -0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.040 -6.081 2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.940 -7.852 2.038 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.482 -6.908 2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.076 -4.624 0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.482 -5.394 0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.269 -5.326 -0.970 1.00 0.00 H new ATOM 385 N PRO A 25 -0.150 -10.257 0.761 1.00 0.00 N ATOM 386 CA PRO A 25 0.232 -11.407 1.598 1.00 0.00 C ATOM 387 C PRO A 25 1.379 -11.098 2.568 1.00 0.00 C ATOM 388 O PRO A 25 1.479 -11.705 3.634 1.00 0.00 O ATOM 389 CB PRO A 25 0.670 -12.449 0.569 1.00 0.00 C ATOM 390 CG PRO A 25 -0.123 -12.126 -0.639 1.00 0.00 C ATOM 391 CD PRO A 25 -0.186 -10.628 -0.671 1.00 0.00 C ATOM 0 HA PRO A 25 -0.588 -11.725 2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.740 -12.387 0.371 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.469 -13.462 0.918 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.349 -12.521 -1.539 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.120 -12.562 -0.585 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.654 -10.201 -1.219 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.096 -10.274 -1.156 1.00 0.00 H new ATOM 399 N ASP A 26 2.236 -10.150 2.202 1.00 0.00 N ATOM 400 CA ASP A 26 3.393 -9.814 3.030 1.00 0.00 C ATOM 401 C ASP A 26 3.370 -8.360 3.494 1.00 0.00 C ATOM 402 O ASP A 26 4.109 -7.976 4.403 1.00 0.00 O ATOM 403 CB ASP A 26 4.688 -10.087 2.265 1.00 0.00 C ATOM 404 CG ASP A 26 4.999 -11.563 2.157 1.00 0.00 C ATOM 405 OD1 ASP A 26 4.426 -12.236 1.274 1.00 0.00 O ATOM 406 OD2 ASP A 26 5.822 -12.057 2.952 1.00 0.00 O ATOM 0 H ASP A 26 2.154 -9.604 1.345 1.00 0.00 H new ATOM 0 HA ASP A 26 3.346 -10.446 3.917 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.611 -9.661 1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.514 -9.581 2.764 1.00 0.00 H new ATOM 411 N TYR A 27 2.508 -7.566 2.860 1.00 0.00 N ATOM 412 CA TYR A 27 2.395 -6.131 3.129 1.00 0.00 C ATOM 413 C TYR A 27 3.717 -5.408 2.901 1.00 0.00 C ATOM 414 O TYR A 27 4.045 -4.457 3.608 1.00 0.00 O ATOM 415 CB TYR A 27 1.895 -5.865 4.552 1.00 0.00 C ATOM 416 CG TYR A 27 0.392 -5.737 4.662 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.294 -4.764 3.944 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.337 -6.568 5.502 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.663 -4.623 4.059 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.708 -6.438 5.618 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.366 -5.464 4.897 1.00 0.00 C ATOM 422 OH TYR A 27 -3.730 -5.327 5.021 1.00 0.00 O ATOM 0 H TYR A 27 1.865 -7.900 2.142 1.00 0.00 H new ATOM 0 HA TYR A 27 1.663 -5.738 2.423 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.229 -6.675 5.201 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.355 -4.949 4.923 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.253 -4.107 3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.175 -7.328 6.074 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.180 -3.859 3.497 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.262 -7.097 6.271 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.070 -5.998 5.649 1.00 0.00 H new ATOM 432 N ILE A 28 4.472 -5.850 1.904 1.00 0.00 N ATOM 433 CA ILE A 28 5.748 -5.227 1.598 1.00 0.00 C ATOM 434 C ILE A 28 5.664 -4.411 0.320 1.00 0.00 C ATOM 435 O ILE A 28 4.601 -4.265 -0.275 1.00 0.00 O ATOM 436 CB ILE A 28 6.889 -6.257 1.454 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.464 -7.404 0.531 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.312 -6.785 2.816 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.561 -8.410 0.261 1.00 0.00 C ATOM 0 H ILE A 28 4.223 -6.632 1.298 1.00 0.00 H new ATOM 0 HA ILE A 28 5.975 -4.576 2.442 1.00 0.00 H new ATOM 0 HB ILE A 28 7.748 -5.759 1.004 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.613 -7.919 0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.124 -6.988 -0.417 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.117 -7.509 2.691 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.660 -5.958 3.435 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.462 -7.267 3.299 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.184 -9.191 -0.399 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.405 -7.909 -0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.886 -8.856 1.201 1.00 0.00 H new ATOM 451 N CYS A 29 6.805 -3.914 -0.107 1.00 0.00 N ATOM 452 CA CYS A 29 6.898 -3.092 -1.296 1.00 0.00 C ATOM 453 C CYS A 29 7.079 -3.987 -2.508 1.00 0.00 C ATOM 454 O CYS A 29 7.777 -4.992 -2.428 1.00 0.00 O ATOM 455 CB CYS A 29 8.108 -2.178 -1.150 1.00 0.00 C ATOM 456 SG CYS A 29 8.343 -0.955 -2.457 1.00 0.00 S ATOM 0 H CYS A 29 7.698 -4.069 0.362 1.00 0.00 H new ATOM 0 HA CYS A 29 5.993 -2.498 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.028 -1.652 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.002 -2.799 -1.096 1.00 0.00 H new ATOM 461 N PRO A 30 6.474 -3.637 -3.648 1.00 0.00 N ATOM 462 CA PRO A 30 6.625 -4.414 -4.867 1.00 0.00 C ATOM 463 C PRO A 30 7.890 -4.003 -5.601 1.00 0.00 C ATOM 464 O PRO A 30 8.269 -4.600 -6.601 1.00 0.00 O ATOM 465 CB PRO A 30 5.378 -4.034 -5.661 1.00 0.00 C ATOM 466 CG PRO A 30 5.105 -2.620 -5.271 1.00 0.00 C ATOM 467 CD PRO A 30 5.612 -2.453 -3.859 1.00 0.00 C ATOM 0 HA PRO A 30 6.715 -5.487 -4.699 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.547 -4.124 -6.734 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.538 -4.683 -5.415 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.608 -1.928 -5.947 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.038 -2.402 -5.327 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.172 -1.525 -3.743 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.792 -2.423 -3.141 1.00 0.00 H new ATOM 475 N ARG A 31 8.531 -2.959 -5.086 1.00 0.00 N ATOM 476 CA ARG A 31 9.712 -2.409 -5.705 1.00 0.00 C ATOM 477 C ARG A 31 10.980 -2.788 -4.942 1.00 0.00 C ATOM 478 O ARG A 31 12.026 -3.011 -5.549 1.00 0.00 O ATOM 479 CB ARG A 31 9.576 -0.894 -5.783 1.00 0.00 C ATOM 480 CG ARG A 31 8.174 -0.438 -6.150 1.00 0.00 C ATOM 481 CD ARG A 31 8.177 0.916 -6.826 1.00 0.00 C ATOM 482 NE ARG A 31 6.851 1.284 -7.326 1.00 0.00 N ATOM 483 CZ ARG A 31 6.605 2.356 -8.083 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.593 3.160 -8.450 1.00 0.00 N ATOM 485 NH2 ARG A 31 5.365 2.618 -8.475 1.00 0.00 N ATOM 0 H ARG A 31 8.242 -2.479 -4.233 1.00 0.00 H new ATOM 0 HA ARG A 31 9.801 -2.827 -6.708 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.852 -0.461 -4.822 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.281 -0.510 -6.520 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.715 -1.173 -6.812 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.560 -0.393 -5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.521 1.672 -6.120 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.886 0.906 -7.654 1.00 0.00 H new ATOM 0 HE ARG A 31 6.065 0.683 -7.080 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.549 2.962 -8.154 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.397 3.977 -9.028 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.601 2.001 -8.198 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.175 3.436 -9.053 1.00 0.00 H new ATOM 499 N CYS A 32 10.904 -2.853 -3.611 1.00 0.00 N ATOM 500 CA CYS A 32 12.094 -3.184 -2.826 1.00 0.00 C ATOM 501 C CYS A 32 11.837 -4.266 -1.773 1.00 0.00 C ATOM 502 O CYS A 32 12.769 -4.727 -1.114 1.00 0.00 O ATOM 503 CB CYS A 32 12.680 -1.930 -2.167 1.00 0.00 C ATOM 504 SG CYS A 32 11.644 -1.190 -0.883 1.00 0.00 S ATOM 0 H CYS A 32 10.057 -2.686 -3.067 1.00 0.00 H new ATOM 0 HA CYS A 32 12.819 -3.593 -3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.647 -2.184 -1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.864 -1.184 -2.940 1.00 0.00 H new ATOM 509 N GLU A 33 10.564 -4.655 -1.614 1.00 0.00 N ATOM 510 CA GLU A 33 10.177 -5.746 -0.709 1.00 0.00 C ATOM 511 C GLU A 33 10.657 -5.499 0.719 1.00 0.00 C ATOM 512 O GLU A 33 10.997 -6.431 1.441 1.00 0.00 O ATOM 513 CB GLU A 33 10.729 -7.070 -1.239 1.00 0.00 C ATOM 514 CG GLU A 33 10.241 -7.400 -2.640 1.00 0.00 C ATOM 515 CD GLU A 33 11.028 -8.520 -3.283 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.737 -9.700 -3.001 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.948 -8.221 -4.074 1.00 0.00 O ATOM 0 H GLU A 33 9.779 -4.226 -2.105 1.00 0.00 H new ATOM 0 HA GLU A 33 9.088 -5.791 -0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.818 -7.028 -1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.442 -7.874 -0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.188 -7.679 -2.597 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.309 -6.509 -3.264 1.00 0.00 H new ATOM 524 N SER A 34 10.639 -4.238 1.126 1.00 0.00 N ATOM 525 CA SER A 34 11.168 -3.848 2.425 1.00 0.00 C ATOM 526 C SER A 34 10.068 -3.811 3.486 1.00 0.00 C ATOM 527 O SER A 34 10.154 -4.503 4.498 1.00 0.00 O ATOM 528 CB SER A 34 11.887 -2.495 2.318 1.00 0.00 C ATOM 529 OG SER A 34 12.087 -1.915 3.592 1.00 0.00 O ATOM 0 H SER A 34 10.263 -3.466 0.575 1.00 0.00 H new ATOM 0 HA SER A 34 11.892 -4.599 2.741 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.849 -2.630 1.823 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.301 -1.818 1.696 1.00 0.00 H new ATOM 0 HG SER A 34 12.121 -0.939 3.506 1.00 0.00 H new ATOM 535 N GLY A 35 9.029 -3.022 3.246 1.00 0.00 N ATOM 536 CA GLY A 35 7.930 -2.957 4.183 1.00 0.00 C ATOM 537 C GLY A 35 7.742 -1.568 4.746 1.00 0.00 C ATOM 538 O GLY A 35 6.685 -1.248 5.296 1.00 0.00 O ATOM 0 H GLY A 35 8.930 -2.429 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.012 -3.273 3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.109 -3.657 4.999 1.00 0.00 H new ATOM 542 N PHE A 36 8.775 -0.744 4.618 1.00 0.00 N ATOM 543 CA PHE A 36 8.691 0.658 5.015 1.00 0.00 C ATOM 544 C PHE A 36 7.768 1.425 4.082 1.00 0.00 C ATOM 545 O PHE A 36 8.217 2.071 3.134 1.00 0.00 O ATOM 546 CB PHE A 36 10.075 1.300 5.026 1.00 0.00 C ATOM 547 CG PHE A 36 10.847 1.012 6.272 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.576 -0.157 6.406 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.833 1.915 7.316 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.279 -0.418 7.565 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.535 1.663 8.477 1.00 0.00 C ATOM 552 CZ PHE A 36 12.258 0.492 8.601 1.00 0.00 C ATOM 0 H PHE A 36 9.682 -1.022 4.242 1.00 0.00 H new ATOM 0 HA PHE A 36 8.280 0.698 6.024 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.641 0.944 4.165 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.969 2.379 4.913 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.595 -0.871 5.596 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.266 2.829 7.223 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.844 -1.333 7.660 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.519 2.378 9.286 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.807 0.289 9.509 1.00 0.00 H new ATOM 562 N ILE A 37 6.477 1.337 4.351 1.00 0.00 N ATOM 563 CA ILE A 37 5.469 1.963 3.519 1.00 0.00 C ATOM 564 C ILE A 37 4.411 2.633 4.376 1.00 0.00 C ATOM 565 O ILE A 37 4.146 2.203 5.499 1.00 0.00 O ATOM 566 CB ILE A 37 4.804 0.934 2.580 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.174 -0.217 3.384 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.826 0.416 1.579 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.719 -1.391 2.538 1.00 0.00 C ATOM 0 H ILE A 37 6.100 0.830 5.152 1.00 0.00 H new ATOM 0 HA ILE A 37 5.966 2.718 2.909 1.00 0.00 H new ATOM 0 HB ILE A 37 3.999 1.424 2.031 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.898 -0.571 4.118 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.319 0.168 3.940 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.352 -0.310 0.918 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.211 1.247 0.988 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.648 -0.061 2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.287 -2.158 3.182 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.970 -1.054 1.822 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.573 -1.806 2.002 1.00 0.00 H new ATOM 581 N GLU A 38 3.819 3.687 3.844 1.00 0.00 N ATOM 582 CA GLU A 38 2.798 4.425 4.561 1.00 0.00 C ATOM 583 C GLU A 38 1.451 4.292 3.874 1.00 0.00 C ATOM 584 O GLU A 38 1.333 4.505 2.670 1.00 0.00 O ATOM 585 CB GLU A 38 3.187 5.894 4.687 1.00 0.00 C ATOM 586 CG GLU A 38 4.325 6.132 5.660 1.00 0.00 C ATOM 587 CD GLU A 38 4.417 7.574 6.103 1.00 0.00 C ATOM 588 OE1 GLU A 38 5.111 8.366 5.433 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.799 7.924 7.130 1.00 0.00 O ATOM 0 H GLU A 38 4.029 4.051 2.915 1.00 0.00 H new ATOM 0 HA GLU A 38 2.715 4.001 5.562 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.472 6.273 3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.317 6.467 5.009 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.190 5.495 6.534 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.265 5.838 5.193 1.00 0.00 H new ATOM 596 N GLU A 39 0.447 3.918 4.648 1.00 0.00 N ATOM 597 CA GLU A 39 -0.906 3.761 4.145 1.00 0.00 C ATOM 598 C GLU A 39 -1.536 5.141 4.006 1.00 0.00 C ATOM 599 O GLU A 39 -1.781 5.823 5.001 1.00 0.00 O ATOM 600 CB GLU A 39 -1.696 2.858 5.105 1.00 0.00 C ATOM 601 CG GLU A 39 -2.973 2.258 4.530 1.00 0.00 C ATOM 602 CD GLU A 39 -4.172 3.179 4.593 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.784 3.291 5.679 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.538 3.760 3.555 1.00 0.00 O ATOM 0 H GLU A 39 0.547 3.715 5.643 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.911 3.286 3.164 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.047 2.045 5.431 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.953 3.436 5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.796 1.981 3.491 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.205 1.340 5.069 1.00 0.00 H new ATOM 611 N LEU A 40 -1.759 5.553 2.767 1.00 0.00 N ATOM 612 CA LEU A 40 -2.185 6.918 2.474 1.00 0.00 C ATOM 613 C LEU A 40 -3.675 7.115 2.737 1.00 0.00 C ATOM 614 O LEU A 40 -4.459 7.149 1.763 1.00 0.00 O ATOM 615 CB LEU A 40 -1.860 7.268 1.021 1.00 0.00 C ATOM 616 CG LEU A 40 -0.373 7.233 0.651 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.187 7.515 -0.827 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.412 8.232 1.491 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.062 7.246 3.915 1.00 0.00 O ATOM 0 H LEU A 40 -1.652 4.961 1.944 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.639 7.585 3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.395 6.576 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.246 8.266 0.811 1.00 0.00 H new ATOM 0 HG LEU A 40 0.010 6.235 0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.875 7.486 -1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.715 6.761 -1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.587 8.501 -1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.465 8.192 1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.028 9.237 1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.305 7.983 2.547 1.00 0.00 H new TER 631 LEU A 40 HETATM 632 ZN ZN A 101 10.163 0.282 -1.826 1.00 0.00 ZN