USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 6 SER OG : rot -152:sc= 1.25 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0307 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= 1.14 (180deg=0.919) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.000735 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 7.227 4.953 2.522 1.00 0.00 N ATOM 61 CA CYS A 4 5.818 4.983 2.804 1.00 0.00 C ATOM 62 C CYS A 4 5.605 4.194 4.078 1.00 0.00 C ATOM 63 O CYS A 4 5.257 4.759 5.120 1.00 0.00 O ATOM 64 CB CYS A 4 5.011 4.343 1.675 1.00 0.00 C ATOM 65 SG CYS A 4 5.521 4.849 0.014 1.00 0.00 S ATOM 0 HA CYS A 4 5.483 6.015 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.095 3.259 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.958 4.592 1.811 1.00 0.00 H new ATOM 70 N ASP A 5 5.890 2.871 3.996 1.00 0.00 N ATOM 71 CA ASP A 5 5.734 1.920 5.118 1.00 0.00 C ATOM 72 C ASP A 5 4.343 1.976 5.711 1.00 0.00 C ATOM 73 O ASP A 5 4.150 1.707 6.905 1.00 0.00 O ATOM 74 CB ASP A 5 6.819 2.101 6.203 1.00 0.00 C ATOM 75 CG ASP A 5 8.157 1.522 5.795 1.00 0.00 C ATOM 76 OD1 ASP A 5 9.033 2.262 5.307 1.00 0.00 O ATOM 77 OD2 ASP A 5 8.350 0.297 5.929 1.00 0.00 O ATOM 0 H ASP A 5 6.237 2.434 3.142 1.00 0.00 H new ATOM 0 HA ASP A 5 5.873 0.924 4.699 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.938 3.163 6.418 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.488 1.624 7.125 1.00 0.00 H new ATOM 82 N SER A 6 3.381 2.302 4.856 1.00 0.00 N ATOM 83 CA SER A 6 1.992 2.394 5.199 1.00 0.00 C ATOM 84 C SER A 6 1.546 1.075 5.839 1.00 0.00 C ATOM 85 O SER A 6 1.699 0.012 5.240 1.00 0.00 O ATOM 86 CB SER A 6 1.238 2.668 3.915 1.00 0.00 C ATOM 87 OG SER A 6 1.904 3.708 3.190 1.00 0.00 O ATOM 0 H SER A 6 3.567 2.514 3.876 1.00 0.00 H new ATOM 0 HA SER A 6 1.799 3.191 5.917 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.185 1.763 3.310 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.212 2.963 4.137 1.00 0.00 H new ATOM 0 HG SER A 6 1.254 4.188 2.635 1.00 0.00 H new ATOM 93 N PRO A 7 1.015 1.135 7.066 1.00 0.00 N ATOM 94 CA PRO A 7 0.699 -0.061 7.863 1.00 0.00 C ATOM 95 C PRO A 7 -0.396 -0.938 7.253 1.00 0.00 C ATOM 96 O PRO A 7 -0.446 -2.155 7.491 1.00 0.00 O ATOM 97 CB PRO A 7 0.246 0.513 9.210 1.00 0.00 C ATOM 98 CG PRO A 7 -0.189 1.906 8.913 1.00 0.00 C ATOM 99 CD PRO A 7 0.660 2.381 7.777 1.00 0.00 C ATOM 0 HA PRO A 7 1.561 -0.725 7.930 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.570 -0.073 9.633 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.058 0.500 9.937 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.246 1.934 8.646 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.063 2.546 9.786 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.117 3.071 7.131 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.546 2.907 8.131 1.00 0.00 H new ATOM 107 N PHE A 8 -1.237 -0.342 6.461 1.00 0.00 N ATOM 108 CA PHE A 8 -2.322 -1.035 5.839 1.00 0.00 C ATOM 109 C PHE A 8 -2.660 -0.350 4.538 1.00 0.00 C ATOM 110 O PHE A 8 -2.155 0.740 4.261 1.00 0.00 O ATOM 111 CB PHE A 8 -3.563 -1.076 6.776 1.00 0.00 C ATOM 112 CG PHE A 8 -4.076 0.286 7.197 1.00 0.00 C ATOM 113 CD1 PHE A 8 -5.047 0.936 6.456 1.00 0.00 C ATOM 114 CD2 PHE A 8 -3.576 0.912 8.327 1.00 0.00 C ATOM 115 CE1 PHE A 8 -5.501 2.178 6.829 1.00 0.00 C ATOM 116 CE2 PHE A 8 -4.030 2.157 8.706 1.00 0.00 C ATOM 117 CZ PHE A 8 -4.995 2.792 7.956 1.00 0.00 C ATOM 0 H PHE A 8 -1.187 0.650 6.227 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.025 -2.065 5.641 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.366 -1.613 6.271 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.310 -1.647 7.669 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.453 0.462 5.575 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.820 0.418 8.919 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.256 2.675 6.238 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.630 2.633 9.589 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.354 3.767 8.249 1.00 0.00 H new ATOM 127 N CYS A 9 -3.477 -0.994 3.754 1.00 0.00 N ATOM 128 CA CYS A 9 -3.964 -0.474 2.505 1.00 0.00 C ATOM 129 C CYS A 9 -5.096 -1.394 2.096 1.00 0.00 C ATOM 130 O CYS A 9 -5.253 -2.472 2.700 1.00 0.00 O ATOM 131 CB CYS A 9 -2.845 -0.475 1.452 1.00 0.00 C ATOM 132 SG CYS A 9 -3.224 0.407 -0.107 1.00 0.00 S ATOM 0 H CYS A 9 -3.834 -1.924 3.972 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.304 0.557 2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.955 -0.028 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.597 -1.509 1.212 1.00 0.00 H new ATOM 137 N SER A 10 -5.906 -1.007 1.155 1.00 0.00 N ATOM 138 CA SER A 10 -7.031 -1.831 0.741 1.00 0.00 C ATOM 139 C SER A 10 -7.363 -1.551 -0.709 1.00 0.00 C ATOM 140 O SER A 10 -6.910 -0.576 -1.253 1.00 0.00 O ATOM 141 CB SER A 10 -8.258 -1.534 1.624 1.00 0.00 C ATOM 142 OG SER A 10 -7.975 -1.751 3.001 1.00 0.00 O ATOM 0 H SER A 10 -5.818 -0.125 0.651 1.00 0.00 H new ATOM 0 HA SER A 10 -6.761 -2.881 0.852 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.573 -0.501 1.475 1.00 0.00 H new ATOM 0 HB3 SER A 10 -9.090 -2.169 1.318 1.00 0.00 H new ATOM 0 HG SER A 10 -8.773 -1.552 3.534 1.00 0.00 H new ATOM 148 N LEU A 11 -8.165 -2.394 -1.321 1.00 0.00 N ATOM 149 CA LEU A 11 -8.567 -2.179 -2.708 1.00 0.00 C ATOM 150 C LEU A 11 -9.512 -0.994 -2.869 1.00 0.00 C ATOM 151 O LEU A 11 -9.669 -0.453 -3.952 1.00 0.00 O ATOM 152 CB LEU A 11 -9.099 -3.475 -3.343 1.00 0.00 C ATOM 153 CG LEU A 11 -10.241 -4.241 -2.638 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.582 -3.539 -2.768 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.324 -5.652 -3.178 1.00 0.00 C ATOM 0 H LEU A 11 -8.554 -3.233 -0.890 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.673 -1.904 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.438 -3.233 -4.350 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.258 -4.160 -3.446 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.006 -4.271 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.348 -4.120 -2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.518 -2.547 -2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.843 -3.445 -3.822 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.131 -6.187 -2.677 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.520 -5.620 -4.250 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.381 -6.167 -2.997 1.00 0.00 H new ATOM 167 N PHE A 12 -10.144 -0.618 -1.786 1.00 0.00 N ATOM 168 CA PHE A 12 -11.019 0.559 -1.775 1.00 0.00 C ATOM 169 C PHE A 12 -10.189 1.823 -1.636 1.00 0.00 C ATOM 170 O PHE A 12 -10.511 2.870 -2.203 1.00 0.00 O ATOM 171 CB PHE A 12 -12.043 0.501 -0.633 1.00 0.00 C ATOM 172 CG PHE A 12 -13.005 -0.653 -0.686 1.00 0.00 C ATOM 173 CD1 PHE A 12 -13.957 -0.733 -1.684 1.00 0.00 C ATOM 174 CD2 PHE A 12 -12.980 -1.638 0.285 1.00 0.00 C ATOM 175 CE1 PHE A 12 -14.863 -1.772 -1.718 1.00 0.00 C ATOM 176 CE2 PHE A 12 -13.883 -2.684 0.253 1.00 0.00 C ATOM 177 CZ PHE A 12 -14.824 -2.749 -0.749 1.00 0.00 C ATOM 0 H PHE A 12 -10.078 -1.102 -0.891 1.00 0.00 H new ATOM 0 HA PHE A 12 -11.562 0.568 -2.720 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.504 0.459 0.313 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.615 1.429 -0.633 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -13.992 0.029 -2.448 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.247 -1.589 1.077 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.602 -1.819 -2.504 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.850 -3.450 1.014 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.531 -3.565 -0.775 1.00 0.00 H new ATOM 187 N ARG A 13 -9.121 1.712 -0.887 1.00 0.00 N ATOM 188 CA ARG A 13 -8.229 2.805 -0.635 1.00 0.00 C ATOM 189 C ARG A 13 -6.816 2.394 -0.877 1.00 0.00 C ATOM 190 O ARG A 13 -6.148 1.865 0.011 1.00 0.00 O ATOM 191 CB ARG A 13 -8.389 3.376 0.777 1.00 0.00 C ATOM 192 CG ARG A 13 -9.618 4.239 0.986 1.00 0.00 C ATOM 193 CD ARG A 13 -9.610 5.412 0.023 1.00 0.00 C ATOM 194 NE ARG A 13 -10.558 6.448 0.405 1.00 0.00 N ATOM 195 CZ ARG A 13 -10.647 7.645 -0.178 1.00 0.00 C ATOM 196 NH1 ARG A 13 -9.981 7.893 -1.315 1.00 0.00 N ATOM 197 NH2 ARG A 13 -11.412 8.586 0.362 1.00 0.00 N ATOM 0 H ARG A 13 -8.846 0.843 -0.429 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.493 3.600 -1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.421 2.548 1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.504 3.967 1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.518 3.643 0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.644 4.603 2.013 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.607 5.838 -0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.848 5.057 -0.980 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.199 6.245 1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.404 7.165 -1.737 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.051 8.809 -1.758 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.929 8.393 1.220 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.483 9.502 -0.081 1.00 0.00 H new ATOM 211 N ILE A 14 -6.384 2.584 -2.091 1.00 0.00 N ATOM 212 CA ILE A 14 -5.022 2.263 -2.478 1.00 0.00 C ATOM 213 C ILE A 14 -4.138 3.485 -2.288 1.00 0.00 C ATOM 214 O ILE A 14 -2.912 3.414 -2.392 1.00 0.00 O ATOM 215 CB ILE A 14 -4.929 1.763 -3.945 1.00 0.00 C ATOM 216 CG1 ILE A 14 -5.499 2.810 -4.921 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.642 0.420 -4.099 1.00 0.00 C ATOM 218 CD1 ILE A 14 -5.400 2.411 -6.376 1.00 0.00 C ATOM 0 H ILE A 14 -6.956 2.964 -2.845 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.679 1.450 -1.838 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.877 1.619 -4.192 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.545 2.990 -4.674 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.971 3.752 -4.776 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.567 0.085 -5.133 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.176 -0.316 -3.444 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.692 0.533 -3.830 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.822 3.200 -6.999 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.354 2.260 -6.641 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.953 1.486 -6.538 1.00 0.00 H new ATOM 230 N GLY A 15 -4.788 4.597 -1.938 1.00 0.00 N ATOM 231 CA GLY A 15 -4.117 5.867 -1.741 1.00 0.00 C ATOM 232 C GLY A 15 -3.268 5.912 -0.485 1.00 0.00 C ATOM 233 O GLY A 15 -2.668 6.944 -0.167 1.00 0.00 O ATOM 0 H GLY A 15 -5.796 4.634 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.485 6.073 -2.605 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.863 6.660 -1.695 1.00 0.00 H new ATOM 237 N LEU A 16 -3.243 4.808 0.256 1.00 0.00 N ATOM 238 CA LEU A 16 -2.354 4.673 1.403 1.00 0.00 C ATOM 239 C LEU A 16 -0.918 4.567 0.913 1.00 0.00 C ATOM 240 O LEU A 16 0.025 4.905 1.631 1.00 0.00 O ATOM 241 CB LEU A 16 -2.707 3.448 2.285 1.00 0.00 C ATOM 242 CG LEU A 16 -3.936 3.545 3.224 1.00 0.00 C ATOM 243 CD1 LEU A 16 -3.765 4.655 4.240 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.233 3.718 2.460 1.00 0.00 C ATOM 0 H LEU A 16 -3.830 3.993 0.081 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.477 5.559 2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.862 2.596 1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.837 3.220 2.900 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.996 2.595 3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.644 4.697 4.884 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.880 4.460 4.846 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.648 5.607 3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.064 3.781 3.163 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.188 4.633 1.869 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.382 2.865 1.798 1.00 0.00 H new ATOM 256 N CYS A 17 -0.763 4.119 -0.317 1.00 0.00 N ATOM 257 CA CYS A 17 0.529 4.003 -0.934 1.00 0.00 C ATOM 258 C CYS A 17 0.461 4.668 -2.288 1.00 0.00 C ATOM 259 O CYS A 17 0.170 4.028 -3.296 1.00 0.00 O ATOM 260 CB CYS A 17 0.915 2.541 -1.095 1.00 0.00 C ATOM 261 SG CYS A 17 0.654 1.552 0.404 1.00 0.00 S ATOM 0 H CYS A 17 -1.537 3.826 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 17 1.282 4.483 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.336 2.109 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.965 2.480 -1.382 1.00 0.00 H new ATOM 266 N GLY A 18 0.658 5.950 -2.306 1.00 0.00 N ATOM 267 CA GLY A 18 0.531 6.672 -3.526 1.00 0.00 C ATOM 268 C GLY A 18 1.841 7.177 -4.032 1.00 0.00 C ATOM 269 O GLY A 18 2.668 7.661 -3.247 1.00 0.00 O ATOM 0 H GLY A 18 0.906 6.513 -1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.078 6.028 -4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.146 7.513 -3.377 1.00 0.00 H new ATOM 273 N ASP A 19 2.070 6.960 -5.322 1.00 0.00 N ATOM 274 CA ASP A 19 3.182 7.488 -6.110 1.00 0.00 C ATOM 275 C ASP A 19 4.512 6.830 -5.834 1.00 0.00 C ATOM 276 O ASP A 19 5.377 6.757 -6.704 1.00 0.00 O ATOM 277 CB ASP A 19 3.266 8.997 -5.942 1.00 0.00 C ATOM 278 CG ASP A 19 4.435 9.633 -6.669 1.00 0.00 C ATOM 279 OD1 ASP A 19 5.473 9.917 -6.027 1.00 0.00 O ATOM 280 OD2 ASP A 19 4.336 9.875 -7.891 1.00 0.00 O ATOM 0 H ASP A 19 1.448 6.376 -5.881 1.00 0.00 H new ATOM 0 HA ASP A 19 2.963 7.244 -7.150 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.340 9.445 -6.302 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.341 9.231 -4.880 1.00 0.00 H new ATOM 285 N LYS A 20 4.665 6.325 -4.663 1.00 0.00 N ATOM 286 CA LYS A 20 5.948 5.827 -4.250 1.00 0.00 C ATOM 287 C LYS A 20 5.952 4.345 -3.953 1.00 0.00 C ATOM 288 O LYS A 20 6.894 3.653 -4.310 1.00 0.00 O ATOM 289 CB LYS A 20 6.466 6.646 -3.079 1.00 0.00 C ATOM 290 CG LYS A 20 6.425 8.127 -3.382 1.00 0.00 C ATOM 291 CD LYS A 20 7.114 8.966 -2.352 1.00 0.00 C ATOM 292 CE LYS A 20 6.877 10.447 -2.633 1.00 0.00 C ATOM 293 NZ LYS A 20 7.207 10.823 -4.036 1.00 0.00 N ATOM 0 H LYS A 20 3.925 6.241 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 20 6.629 5.945 -5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.866 6.437 -2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.489 6.348 -2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.888 8.304 -4.353 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.385 8.445 -3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.743 8.713 -1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.183 8.754 -2.356 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.833 10.689 -2.432 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.480 11.044 -1.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.259 11.859 -4.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.124 10.409 -4.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.469 10.464 -4.674 1.00 0.00 H new ATOM 307 N CYS A 21 4.916 3.849 -3.339 1.00 0.00 N ATOM 308 CA CYS A 21 4.865 2.447 -3.001 1.00 0.00 C ATOM 309 C CYS A 21 3.580 1.876 -3.546 1.00 0.00 C ATOM 310 O CYS A 21 2.769 2.617 -4.105 1.00 0.00 O ATOM 311 CB CYS A 21 4.955 2.263 -1.484 1.00 0.00 C ATOM 312 SG CYS A 21 6.358 3.153 -0.716 1.00 0.00 S ATOM 0 H CYS A 21 4.096 4.388 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 21 5.711 1.920 -3.442 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.026 2.607 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.045 1.200 -1.261 1.00 0.00 H new ATOM 317 N THR A 22 3.380 0.598 -3.431 1.00 0.00 N ATOM 318 CA THR A 22 2.187 -0.014 -3.955 1.00 0.00 C ATOM 319 C THR A 22 1.701 -1.065 -2.966 1.00 0.00 C ATOM 320 O THR A 22 2.507 -1.723 -2.321 1.00 0.00 O ATOM 321 CB THR A 22 2.492 -0.656 -5.336 1.00 0.00 C ATOM 322 OG1 THR A 22 3.094 0.346 -6.188 1.00 0.00 O ATOM 323 CG2 THR A 22 1.224 -1.174 -6.007 1.00 0.00 C ATOM 0 H THR A 22 4.027 -0.047 -2.978 1.00 0.00 H new ATOM 0 HA THR A 22 1.407 0.735 -4.092 1.00 0.00 H new ATOM 0 HB THR A 22 3.165 -1.499 -5.182 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.294 -0.046 -7.064 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.477 -1.616 -6.971 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.759 -1.928 -5.373 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.529 -0.348 -6.158 1.00 0.00 H new ATOM 331 N CYS A 23 0.424 -1.180 -2.792 1.00 0.00 N ATOM 332 CA CYS A 23 -0.089 -2.161 -1.893 1.00 0.00 C ATOM 333 C CYS A 23 -0.746 -3.276 -2.655 1.00 0.00 C ATOM 334 O CYS A 23 -1.278 -3.069 -3.756 1.00 0.00 O ATOM 335 CB CYS A 23 -1.053 -1.550 -0.874 1.00 0.00 C ATOM 336 SG CYS A 23 -2.603 -0.869 -1.555 1.00 0.00 S ATOM 0 H CYS A 23 -0.280 -0.609 -3.259 1.00 0.00 H new ATOM 0 HA CYS A 23 0.752 -2.570 -1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.306 -2.314 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.532 -0.754 -0.341 1.00 0.00 H new ATOM 341 N VAL A 24 -0.671 -4.442 -2.104 1.00 0.00 N ATOM 342 CA VAL A 24 -1.284 -5.601 -2.673 1.00 0.00 C ATOM 343 C VAL A 24 -2.461 -6.019 -1.778 1.00 0.00 C ATOM 344 O VAL A 24 -2.263 -6.409 -0.639 1.00 0.00 O ATOM 345 CB VAL A 24 -0.233 -6.763 -2.856 1.00 0.00 C ATOM 346 CG1 VAL A 24 0.525 -7.064 -1.570 1.00 0.00 C ATOM 347 CG2 VAL A 24 -0.884 -8.028 -3.398 1.00 0.00 C ATOM 0 H VAL A 24 -0.174 -4.621 -1.231 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.663 -5.373 -3.669 1.00 0.00 H new ATOM 0 HB VAL A 24 0.491 -6.409 -3.590 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.236 -7.871 -1.747 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.061 -6.172 -1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.179 -7.365 -0.795 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.129 -8.806 -3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.654 -8.367 -2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.336 -7.818 -4.367 1.00 0.00 H new ATOM 357 N PRO A 25 -3.706 -5.815 -2.229 1.00 0.00 N ATOM 358 CA PRO A 25 -4.877 -6.218 -1.469 1.00 0.00 C ATOM 359 C PRO A 25 -5.148 -7.715 -1.609 1.00 0.00 C ATOM 360 O PRO A 25 -5.283 -8.238 -2.730 1.00 0.00 O ATOM 361 CB PRO A 25 -6.026 -5.397 -2.088 1.00 0.00 C ATOM 362 CG PRO A 25 -5.388 -4.510 -3.115 1.00 0.00 C ATOM 363 CD PRO A 25 -4.082 -5.147 -3.477 1.00 0.00 C ATOM 0 HA PRO A 25 -4.754 -6.039 -0.401 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.771 -6.049 -2.543 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.540 -4.808 -1.328 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -6.027 -4.411 -3.992 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -5.233 -3.507 -2.718 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -4.188 -5.853 -4.301 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.340 -4.409 -3.783 1.00 0.00 H new ATOM 371 N LEU A 26 -5.205 -8.397 -0.489 1.00 0.00 N ATOM 372 CA LEU A 26 -5.463 -9.810 -0.459 1.00 0.00 C ATOM 373 C LEU A 26 -6.079 -10.210 0.899 1.00 0.00 C ATOM 374 O LEU A 26 -5.370 -10.318 1.910 1.00 0.00 O ATOM 375 CB LEU A 26 -4.189 -10.674 -0.788 1.00 0.00 C ATOM 376 CG LEU A 26 -3.001 -10.703 0.218 1.00 0.00 C ATOM 377 CD1 LEU A 26 -1.973 -11.729 -0.218 1.00 0.00 C ATOM 378 CD2 LEU A 26 -2.325 -9.351 0.355 1.00 0.00 C ATOM 0 H LEU A 26 -5.072 -7.980 0.432 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.182 -10.024 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.520 -11.702 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.798 -10.328 -1.745 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.416 -10.971 1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.147 -11.741 0.493 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.436 -12.715 -0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.597 -11.469 -1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.504 -9.425 1.068 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.937 -9.038 -0.614 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.048 -8.617 0.710 1.00 0.00 H new ATOM 390 N PRO A 27 -7.409 -10.391 0.976 1.00 0.00 N ATOM 391 CA PRO A 27 -8.350 -10.192 -0.139 1.00 0.00 C ATOM 392 C PRO A 27 -8.740 -8.716 -0.354 1.00 0.00 C ATOM 393 O PRO A 27 -8.497 -8.154 -1.424 1.00 0.00 O ATOM 394 CB PRO A 27 -9.593 -10.993 0.295 1.00 0.00 C ATOM 395 CG PRO A 27 -9.213 -11.674 1.572 1.00 0.00 C ATOM 396 CD PRO A 27 -8.098 -10.871 2.159 1.00 0.00 C ATOM 0 HA PRO A 27 -7.908 -10.510 -1.084 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -10.450 -10.336 0.442 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -9.876 -11.720 -0.467 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -10.061 -11.720 2.255 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.897 -12.701 1.386 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.467 -10.051 2.775 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.448 -11.477 2.790 1.00 0.00 H new ATOM 404 N ILE A 28 -9.345 -8.097 0.658 1.00 0.00 N ATOM 405 CA ILE A 28 -9.791 -6.712 0.548 1.00 0.00 C ATOM 406 C ILE A 28 -8.695 -5.775 1.025 1.00 0.00 C ATOM 407 O ILE A 28 -8.384 -4.759 0.371 1.00 0.00 O ATOM 408 CB ILE A 28 -11.086 -6.458 1.377 1.00 0.00 C ATOM 409 CG1 ILE A 28 -12.230 -7.393 0.929 1.00 0.00 C ATOM 410 CG2 ILE A 28 -11.520 -4.999 1.302 1.00 0.00 C ATOM 411 CD1 ILE A 28 -12.627 -7.255 -0.527 1.00 0.00 C ATOM 0 H ILE A 28 -9.537 -8.532 1.560 1.00 0.00 H new ATOM 0 HA ILE A 28 -10.015 -6.519 -0.501 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.853 -6.683 2.418 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -11.931 -8.425 1.114 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -13.104 -7.198 1.550 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -12.426 -4.858 1.891 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.728 -4.363 1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.717 -4.731 0.264 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -13.436 -7.950 -0.751 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -12.961 -6.235 -0.718 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -11.769 -7.481 -1.161 1.00 0.00 H new ATOM 423 N PHE A 29 -8.117 -6.103 2.154 1.00 0.00 N ATOM 424 CA PHE A 29 -7.039 -5.324 2.703 1.00 0.00 C ATOM 425 C PHE A 29 -5.732 -5.957 2.296 1.00 0.00 C ATOM 426 O PHE A 29 -5.709 -7.114 1.891 1.00 0.00 O ATOM 427 CB PHE A 29 -7.138 -5.199 4.249 1.00 0.00 C ATOM 428 CG PHE A 29 -7.024 -6.498 5.030 1.00 0.00 C ATOM 429 CD1 PHE A 29 -5.785 -6.954 5.481 1.00 0.00 C ATOM 430 CD2 PHE A 29 -8.146 -7.250 5.320 1.00 0.00 C ATOM 431 CE1 PHE A 29 -5.684 -8.131 6.198 1.00 0.00 C ATOM 432 CE2 PHE A 29 -8.047 -8.426 6.036 1.00 0.00 C ATOM 433 CZ PHE A 29 -6.816 -8.867 6.477 1.00 0.00 C ATOM 0 H PHE A 29 -8.380 -6.914 2.715 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.101 -4.310 2.308 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.354 -4.523 4.590 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.091 -4.732 4.496 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.895 -6.381 5.267 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -9.115 -6.913 4.982 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.719 -8.474 6.540 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -8.935 -9.002 6.251 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.740 -9.786 7.039 1.00 0.00 H new ATOM 443 N GLY A 30 -4.674 -5.228 2.377 1.00 0.00 N ATOM 444 CA GLY A 30 -3.411 -5.771 2.022 1.00 0.00 C ATOM 445 C GLY A 30 -2.298 -4.991 2.615 1.00 0.00 C ATOM 446 O GLY A 30 -2.535 -3.992 3.315 1.00 0.00 O ATOM 0 H GLY A 30 -4.658 -4.256 2.685 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.351 -6.806 2.359 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.311 -5.783 0.937 1.00 0.00 H new ATOM 450 N LEU A 31 -1.100 -5.416 2.336 1.00 0.00 N ATOM 451 CA LEU A 31 0.069 -4.768 2.858 1.00 0.00 C ATOM 452 C LEU A 31 0.666 -3.860 1.802 1.00 0.00 C ATOM 453 O LEU A 31 0.370 -4.004 0.603 1.00 0.00 O ATOM 454 CB LEU A 31 1.081 -5.810 3.408 1.00 0.00 C ATOM 455 CG LEU A 31 1.614 -6.902 2.448 1.00 0.00 C ATOM 456 CD1 LEU A 31 2.696 -6.373 1.507 1.00 0.00 C ATOM 457 CD2 LEU A 31 2.122 -8.096 3.235 1.00 0.00 C ATOM 0 H LEU A 31 -0.905 -6.221 1.741 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.208 -4.141 3.705 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.940 -5.264 3.798 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.612 -6.313 4.254 1.00 0.00 H new ATOM 0 HG LEU A 31 0.779 -7.218 1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.036 -7.177 0.855 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.288 -5.563 0.902 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.537 -6.000 2.092 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.493 -8.855 2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.929 -7.780 3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.309 -8.513 3.830 1.00 0.00 H new ATOM 469 N CYS A 32 1.474 -2.947 2.226 1.00 0.00 N ATOM 470 CA CYS A 32 2.073 -1.996 1.343 1.00 0.00 C ATOM 471 C CYS A 32 3.513 -2.361 1.137 1.00 0.00 C ATOM 472 O CYS A 32 4.242 -2.592 2.108 1.00 0.00 O ATOM 473 CB CYS A 32 1.982 -0.606 1.945 1.00 0.00 C ATOM 474 SG CYS A 32 2.450 0.732 0.813 1.00 0.00 S ATOM 0 H CYS A 32 1.741 -2.837 3.204 1.00 0.00 H new ATOM 0 HA CYS A 32 1.549 -2.004 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.961 -0.437 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.623 -0.562 2.825 1.00 0.00 H new ATOM 479 N VAL A 33 3.936 -2.415 -0.092 1.00 0.00 N ATOM 480 CA VAL A 33 5.279 -2.774 -0.391 1.00 0.00 C ATOM 481 C VAL A 33 5.960 -1.664 -1.192 1.00 0.00 C ATOM 482 O VAL A 33 5.399 -1.140 -2.176 1.00 0.00 O ATOM 483 CB VAL A 33 5.385 -4.165 -1.126 1.00 0.00 C ATOM 484 CG1 VAL A 33 4.707 -4.160 -2.491 1.00 0.00 C ATOM 485 CG2 VAL A 33 6.836 -4.615 -1.252 1.00 0.00 C ATOM 0 H VAL A 33 3.358 -2.211 -0.907 1.00 0.00 H new ATOM 0 HA VAL A 33 5.804 -2.891 0.557 1.00 0.00 H new ATOM 0 HB VAL A 33 4.850 -4.882 -0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.810 -5.142 -2.952 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.649 -3.925 -2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.176 -3.409 -3.127 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.876 -5.577 -1.763 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.398 -3.877 -1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.274 -4.714 -0.259 1.00 0.00 H new ATOM 495 N PRO A 34 7.090 -1.191 -0.709 1.00 0.00 N ATOM 496 CA PRO A 34 7.909 -0.278 -1.449 1.00 0.00 C ATOM 497 C PRO A 34 8.876 -1.058 -2.344 1.00 0.00 C ATOM 498 O PRO A 34 9.594 -1.948 -1.870 1.00 0.00 O ATOM 499 CB PRO A 34 8.661 0.486 -0.356 1.00 0.00 C ATOM 500 CG PRO A 34 8.733 -0.448 0.810 1.00 0.00 C ATOM 501 CD PRO A 34 7.644 -1.478 0.632 1.00 0.00 C ATOM 0 HA PRO A 34 7.347 0.383 -2.108 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.658 0.771 -0.692 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.139 1.405 -0.090 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.711 -0.928 0.858 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.598 0.095 1.745 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.041 -2.492 0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.881 -1.389 1.406 1.00 0.00 H new ATOM 509 N ASP A 35 8.880 -0.768 -3.622 1.00 0.00 N ATOM 510 CA ASP A 35 9.776 -1.481 -4.530 1.00 0.00 C ATOM 511 C ASP A 35 11.150 -0.870 -4.423 1.00 0.00 C ATOM 512 O ASP A 35 12.177 -1.552 -4.507 1.00 0.00 O ATOM 513 CB ASP A 35 9.293 -1.409 -5.977 1.00 0.00 C ATOM 514 CG ASP A 35 10.138 -2.258 -6.916 1.00 0.00 C ATOM 515 OD1 ASP A 35 10.733 -1.722 -7.873 1.00 0.00 O ATOM 516 OD2 ASP A 35 10.213 -3.486 -6.721 1.00 0.00 O ATOM 0 H ASP A 35 8.290 -0.060 -4.060 1.00 0.00 H new ATOM 0 HA ASP A 35 9.796 -2.533 -4.245 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.256 -1.740 -6.027 1.00 0.00 H new ATOM 0 HB3 ASP A 35 9.313 -0.372 -6.312 1.00 0.00 H new