USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 172 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.724 -3.988 2.195 1.00 0.00 N ATOM 18 CA CYS A 2 -4.796 -2.634 1.680 1.00 0.00 C ATOM 19 C CYS A 2 -4.401 -1.608 2.732 1.00 0.00 C ATOM 20 O CYS A 2 -5.071 -1.469 3.772 1.00 0.00 O ATOM 21 CB CYS A 2 -6.208 -2.321 1.153 1.00 0.00 C ATOM 22 SG CYS A 2 -6.765 -3.383 -0.227 1.00 0.00 S ATOM 0 HA CYS A 2 -4.085 -2.569 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.917 -2.417 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.237 -1.281 0.827 1.00 0.00 H new ATOM 27 N VAL A 3 -3.315 -0.921 2.480 1.00 0.00 N ATOM 28 CA VAL A 3 -2.881 0.179 3.319 1.00 0.00 C ATOM 29 C VAL A 3 -3.307 1.473 2.637 1.00 0.00 C ATOM 30 O VAL A 3 -3.578 1.466 1.432 1.00 0.00 O ATOM 31 CB VAL A 3 -1.341 0.173 3.566 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.926 -1.070 4.329 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.572 0.260 2.259 1.00 0.00 C ATOM 0 H VAL A 3 -2.702 -1.106 1.686 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.343 0.081 4.301 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.101 1.052 4.164 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.152 -1.055 4.491 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.437 -1.094 5.291 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.194 -1.956 3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.498 0.254 2.465 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.825 -0.594 1.630 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.836 1.182 1.742 1.00 0.00 H new ATOM 43 N GLU A 4 -3.363 2.558 3.357 1.00 0.00 N ATOM 44 CA GLU A 4 -3.865 3.788 2.785 1.00 0.00 C ATOM 45 C GLU A 4 -2.922 4.949 3.061 1.00 0.00 C ATOM 46 O GLU A 4 -2.512 5.161 4.201 1.00 0.00 O ATOM 47 CB GLU A 4 -5.249 4.085 3.356 1.00 0.00 C ATOM 48 CG GLU A 4 -5.891 5.332 2.802 1.00 0.00 C ATOM 49 CD GLU A 4 -7.172 5.672 3.499 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.123 6.328 4.554 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.257 5.294 3.009 1.00 0.00 O ATOM 0 H GLU A 4 -3.072 2.622 4.332 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.934 3.666 1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.902 3.235 3.158 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.170 4.181 4.439 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.197 6.167 2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.084 5.196 1.738 1.00 0.00 H new ATOM 58 N CYS A 5 -2.577 5.682 2.025 1.00 0.00 N ATOM 59 CA CYS A 5 -1.723 6.838 2.157 1.00 0.00 C ATOM 60 C CYS A 5 -2.160 7.954 1.204 1.00 0.00 C ATOM 61 O CYS A 5 -2.035 7.827 -0.024 1.00 0.00 O ATOM 62 CB CYS A 5 -0.255 6.466 1.905 1.00 0.00 C ATOM 63 SG CYS A 5 0.896 7.884 1.992 1.00 0.00 S ATOM 0 H CYS A 5 -2.881 5.492 1.070 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.815 7.204 3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.050 5.718 2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.172 6.003 0.922 1.00 0.00 H new ATOM 92 N VAL A 8 -4.370 7.357 -1.783 1.00 0.00 N ATOM 93 CA VAL A 8 -3.831 6.248 -2.516 1.00 0.00 C ATOM 94 C VAL A 8 -3.838 5.019 -1.632 1.00 0.00 C ATOM 95 O VAL A 8 -3.187 5.002 -0.581 1.00 0.00 O ATOM 96 CB VAL A 8 -2.375 6.529 -2.991 1.00 0.00 C ATOM 97 CG1 VAL A 8 -1.827 5.360 -3.801 1.00 0.00 C ATOM 98 CG2 VAL A 8 -2.305 7.817 -3.799 1.00 0.00 C ATOM 0 HA VAL A 8 -4.451 6.090 -3.399 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.754 6.648 -2.103 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.809 5.584 -4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.825 4.460 -3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.454 5.199 -4.678 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.278 7.990 -4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.948 7.733 -4.675 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.639 8.652 -3.183 1.00 0.00 H new ATOM 108 N LYS A 9 -4.596 4.029 -2.003 1.00 0.00 N ATOM 109 CA LYS A 9 -4.581 2.800 -1.275 1.00 0.00 C ATOM 110 C LYS A 9 -3.697 1.811 -1.997 1.00 0.00 C ATOM 111 O LYS A 9 -3.711 1.730 -3.229 1.00 0.00 O ATOM 112 CB LYS A 9 -5.989 2.226 -1.051 1.00 0.00 C ATOM 113 CG LYS A 9 -6.759 1.894 -2.314 1.00 0.00 C ATOM 114 CD LYS A 9 -8.067 1.206 -1.990 1.00 0.00 C ATOM 115 CE LYS A 9 -8.848 0.878 -3.250 1.00 0.00 C ATOM 116 NZ LYS A 9 -10.119 0.189 -2.944 1.00 0.00 N ATOM 0 H LYS A 9 -5.229 4.051 -2.802 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.178 2.998 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.904 1.322 -0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.568 2.943 -0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.955 2.808 -2.875 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.155 1.250 -2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.870 0.290 -1.434 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.667 1.848 -1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.056 1.797 -3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.241 0.249 -3.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.624 -0.018 -3.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.920 -0.700 -2.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.709 0.800 -2.344 1.00 0.00 H new ATOM 130 N VAL A 10 -2.913 1.102 -1.254 1.00 0.00 N ATOM 131 CA VAL A 10 -2.019 0.141 -1.821 1.00 0.00 C ATOM 132 C VAL A 10 -2.471 -1.233 -1.391 1.00 0.00 C ATOM 133 O VAL A 10 -2.388 -1.581 -0.203 1.00 0.00 O ATOM 134 CB VAL A 10 -0.546 0.378 -1.381 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.394 -0.602 -2.068 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.113 1.814 -1.661 1.00 0.00 C ATOM 0 H VAL A 10 -2.872 1.171 -0.237 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.044 0.238 -2.906 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.493 0.208 -0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.417 -0.414 -1.742 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.111 -1.622 -1.806 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.328 -0.473 -3.148 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.921 1.951 -1.343 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.194 2.017 -2.729 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.756 2.502 -1.111 1.00 0.00 H new ATOM 146 N CYS A 11 -2.988 -1.980 -2.317 1.00 0.00 N ATOM 147 CA CYS A 11 -3.471 -3.297 -2.033 1.00 0.00 C ATOM 148 C CYS A 11 -2.518 -4.329 -2.577 1.00 0.00 C ATOM 149 O CYS A 11 -2.395 -4.520 -3.786 1.00 0.00 O ATOM 150 CB CYS A 11 -4.875 -3.502 -2.601 1.00 0.00 C ATOM 151 SG CYS A 11 -6.138 -2.392 -1.885 1.00 0.00 S ATOM 0 H CYS A 11 -3.087 -1.694 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.531 -3.414 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.844 -3.352 -3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.177 -4.536 -2.431 1.00 0.00 H new ATOM 156 N ARG A 12 -1.837 -4.984 -1.697 1.00 0.00 N ATOM 157 CA ARG A 12 -0.913 -6.008 -2.058 1.00 0.00 C ATOM 158 C ARG A 12 -1.147 -7.205 -1.180 1.00 0.00 C ATOM 159 O ARG A 12 -1.513 -7.045 -0.009 1.00 0.00 O ATOM 160 CB ARG A 12 0.547 -5.539 -1.936 1.00 0.00 C ATOM 161 CG ARG A 12 0.998 -4.504 -2.971 1.00 0.00 C ATOM 162 CD ARG A 12 0.889 -5.051 -4.390 1.00 0.00 C ATOM 163 NE ARG A 12 1.589 -6.344 -4.546 1.00 0.00 N ATOM 164 CZ ARG A 12 1.527 -7.132 -5.627 1.00 0.00 C ATOM 165 NH1 ARG A 12 0.918 -6.723 -6.735 1.00 0.00 N ATOM 166 NH2 ARG A 12 2.120 -8.310 -5.594 1.00 0.00 N ATOM 0 H ARG A 12 -1.907 -4.821 -0.693 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.079 -6.267 -3.104 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.693 -5.119 -0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.197 -6.410 -2.013 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.388 -3.605 -2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.029 -4.212 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.162 -5.175 -4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.307 -4.327 -5.090 1.00 0.00 H new ATOM 0 HE ARG A 12 2.166 -6.662 -3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.490 -5.798 -6.770 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.879 -7.334 -7.551 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.616 -8.608 -4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.083 -8.923 -6.409 1.00 0.00 H new ATOM 180 N PRO A 13 -1.000 -8.415 -1.741 1.00 0.00 N ATOM 181 CA PRO A 13 -1.130 -9.664 -0.989 1.00 0.00 C ATOM 182 C PRO A 13 -0.230 -9.653 0.241 1.00 0.00 C ATOM 183 O PRO A 13 -0.668 -9.941 1.352 1.00 0.00 O ATOM 184 CB PRO A 13 -0.652 -10.714 -1.988 1.00 0.00 C ATOM 185 CG PRO A 13 -0.960 -10.134 -3.313 1.00 0.00 C ATOM 186 CD PRO A 13 -0.734 -8.668 -3.173 1.00 0.00 C ATOM 0 HA PRO A 13 -2.141 -9.840 -0.621 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.415 -10.909 -1.879 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.166 -11.664 -1.842 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.317 -10.557 -4.085 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.989 -10.346 -3.604 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.284 -8.390 -3.448 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.405 -8.095 -3.813 1.00 0.00 H new ATOM 194 N ASP A 14 1.014 -9.276 0.044 1.00 0.00 N ATOM 195 CA ASP A 14 1.945 -9.173 1.143 1.00 0.00 C ATOM 196 C ASP A 14 2.010 -7.758 1.653 1.00 0.00 C ATOM 197 O ASP A 14 2.120 -6.808 0.857 1.00 0.00 O ATOM 198 CB ASP A 14 3.357 -9.637 0.761 1.00 0.00 C ATOM 199 CG ASP A 14 3.502 -11.132 0.719 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.851 -11.737 1.762 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.286 -11.735 -0.353 1.00 0.00 O ATOM 0 H ASP A 14 1.403 -9.036 -0.868 1.00 0.00 H new ATOM 0 HA ASP A 14 1.573 -9.834 1.926 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.615 -9.227 -0.215 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.071 -9.230 1.477 1.00 0.00 H new ATOM 206 N PRO A 15 1.979 -7.576 2.994 1.00 0.00 N ATOM 207 CA PRO A 15 2.095 -6.250 3.620 1.00 0.00 C ATOM 208 C PRO A 15 3.458 -5.641 3.307 1.00 0.00 C ATOM 209 O PRO A 15 3.630 -4.429 3.323 1.00 0.00 O ATOM 210 CB PRO A 15 1.960 -6.538 5.122 1.00 0.00 C ATOM 211 CG PRO A 15 2.292 -7.981 5.263 1.00 0.00 C ATOM 212 CD PRO A 15 1.820 -8.642 4.005 1.00 0.00 C ATOM 0 HA PRO A 15 1.348 -5.541 3.263 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.639 -5.917 5.707 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.951 -6.328 5.476 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.364 -8.122 5.399 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.801 -8.410 6.136 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.416 -9.522 3.762 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.784 -8.971 4.086 1.00 0.00 H new ATOM 220 N GLU A 16 4.401 -6.527 2.999 1.00 0.00 N ATOM 221 CA GLU A 16 5.737 -6.191 2.562 1.00 0.00 C ATOM 222 C GLU A 16 5.670 -5.209 1.393 1.00 0.00 C ATOM 223 O GLU A 16 6.162 -4.074 1.475 1.00 0.00 O ATOM 224 CB GLU A 16 6.402 -7.484 2.080 1.00 0.00 C ATOM 225 CG GLU A 16 7.784 -7.313 1.502 1.00 0.00 C ATOM 226 CD GLU A 16 8.790 -6.923 2.530 1.00 0.00 C ATOM 227 OE1 GLU A 16 9.412 -7.816 3.122 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.974 -5.722 2.770 1.00 0.00 O ATOM 0 H GLU A 16 4.242 -7.533 3.051 1.00 0.00 H new ATOM 0 HA GLU A 16 6.298 -5.735 3.378 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.458 -8.180 2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.763 -7.944 1.326 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.095 -8.245 1.030 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.756 -6.554 0.720 1.00 0.00 H new ATOM 235 N GLU A 17 5.001 -5.644 0.339 1.00 0.00 N ATOM 236 CA GLU A 17 4.888 -4.887 -0.883 1.00 0.00 C ATOM 237 C GLU A 17 4.008 -3.675 -0.657 1.00 0.00 C ATOM 238 O GLU A 17 4.316 -2.580 -1.127 1.00 0.00 O ATOM 239 CB GLU A 17 4.289 -5.759 -1.971 1.00 0.00 C ATOM 240 CG GLU A 17 5.024 -7.064 -2.213 1.00 0.00 C ATOM 241 CD GLU A 17 4.342 -7.889 -3.264 1.00 0.00 C ATOM 242 OE1 GLU A 17 3.190 -8.313 -3.039 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.921 -8.112 -4.344 1.00 0.00 O ATOM 0 H GLU A 17 4.518 -6.542 0.313 1.00 0.00 H new ATOM 0 HA GLU A 17 5.879 -4.556 -1.192 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.255 -5.983 -1.710 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.267 -5.192 -2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.049 -6.855 -2.521 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.080 -7.630 -1.283 1.00 0.00 H new ATOM 250 N ALA A 18 2.932 -3.884 0.102 1.00 0.00 N ATOM 251 CA ALA A 18 1.969 -2.835 0.419 1.00 0.00 C ATOM 252 C ALA A 18 2.655 -1.648 1.069 1.00 0.00 C ATOM 253 O ALA A 18 2.571 -0.529 0.574 1.00 0.00 O ATOM 254 CB ALA A 18 0.863 -3.373 1.323 1.00 0.00 C ATOM 0 H ALA A 18 2.705 -4.789 0.514 1.00 0.00 H new ATOM 0 HA ALA A 18 1.518 -2.499 -0.515 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.156 -2.575 1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.343 -4.187 0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.299 -3.742 2.251 1.00 0.00 H new ATOM 260 N ARG A 19 3.375 -1.910 2.145 1.00 0.00 N ATOM 261 CA ARG A 19 4.091 -0.873 2.867 1.00 0.00 C ATOM 262 C ARG A 19 5.191 -0.275 2.020 1.00 0.00 C ATOM 263 O ARG A 19 5.349 0.936 1.990 1.00 0.00 O ATOM 264 CB ARG A 19 4.661 -1.411 4.163 1.00 0.00 C ATOM 265 CG ARG A 19 3.623 -1.755 5.190 1.00 0.00 C ATOM 266 CD ARG A 19 4.266 -2.360 6.411 1.00 0.00 C ATOM 267 NE ARG A 19 3.317 -2.509 7.509 1.00 0.00 N ATOM 268 CZ ARG A 19 3.298 -3.523 8.381 1.00 0.00 C ATOM 269 NH1 ARG A 19 4.077 -4.591 8.196 1.00 0.00 N ATOM 270 NH2 ARG A 19 2.478 -3.476 9.418 1.00 0.00 N ATOM 0 H ARG A 19 3.480 -2.844 2.542 1.00 0.00 H new ATOM 0 HA ARG A 19 3.376 -0.085 3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.252 -2.301 3.946 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.342 -0.671 4.583 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.070 -0.859 5.470 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.903 -2.455 4.767 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.683 -3.335 6.157 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.097 -1.732 6.732 1.00 0.00 H new ATOM 0 HE ARG A 19 2.611 -1.781 7.621 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.693 -4.638 7.385 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.056 -5.360 8.866 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.866 -2.670 9.548 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.458 -4.245 10.087 1.00 0.00 H new ATOM 284 N ARG A 20 5.914 -1.139 1.305 1.00 0.00 N ATOM 285 CA ARG A 20 7.000 -0.735 0.405 1.00 0.00 C ATOM 286 C ARG A 20 6.520 0.364 -0.541 1.00 0.00 C ATOM 287 O ARG A 20 7.082 1.463 -0.595 1.00 0.00 O ATOM 288 CB ARG A 20 7.438 -1.948 -0.426 1.00 0.00 C ATOM 289 CG ARG A 20 8.541 -1.687 -1.435 1.00 0.00 C ATOM 290 CD ARG A 20 8.732 -2.887 -2.340 1.00 0.00 C ATOM 291 NE ARG A 20 7.500 -3.199 -3.093 1.00 0.00 N ATOM 292 CZ ARG A 20 7.357 -4.211 -3.963 1.00 0.00 C ATOM 293 NH1 ARG A 20 8.357 -5.048 -4.183 1.00 0.00 N ATOM 294 NH2 ARG A 20 6.206 -4.387 -4.599 1.00 0.00 N ATOM 0 H ARG A 20 5.762 -2.147 1.333 1.00 0.00 H new ATOM 0 HA ARG A 20 7.834 -0.359 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.771 -2.731 0.255 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.568 -2.335 -0.957 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.294 -0.810 -2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.473 -1.466 -0.914 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.546 -2.692 -3.038 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.024 -3.751 -1.743 1.00 0.00 H new ATOM 0 HE ARG A 20 6.692 -2.596 -2.939 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.242 -4.926 -3.691 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.243 -5.816 -4.845 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.426 -3.752 -4.427 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.101 -5.157 -5.260 1.00 0.00 H new ATOM 308 N GLU A 21 5.457 0.076 -1.235 1.00 0.00 N ATOM 309 CA GLU A 21 4.923 0.979 -2.205 1.00 0.00 C ATOM 310 C GLU A 21 4.213 2.156 -1.544 1.00 0.00 C ATOM 311 O GLU A 21 4.216 3.257 -2.080 1.00 0.00 O ATOM 312 CB GLU A 21 4.042 0.211 -3.171 1.00 0.00 C ATOM 313 CG GLU A 21 4.838 -0.831 -3.942 1.00 0.00 C ATOM 314 CD GLU A 21 4.000 -1.747 -4.770 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.948 -2.952 -4.459 1.00 0.00 O ATOM 316 OE2 GLU A 21 3.392 -1.287 -5.759 1.00 0.00 O ATOM 0 H GLU A 21 4.936 -0.796 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 21 5.736 1.422 -2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.237 -0.277 -2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.575 0.905 -3.870 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.550 -0.322 -4.591 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.418 -1.425 -3.236 1.00 0.00 H new ATOM 323 N ALA A 22 3.649 1.935 -0.361 1.00 0.00 N ATOM 324 CA ALA A 22 2.996 3.000 0.390 1.00 0.00 C ATOM 325 C ALA A 22 3.990 4.086 0.765 1.00 0.00 C ATOM 326 O ALA A 22 3.712 5.259 0.571 1.00 0.00 O ATOM 327 CB ALA A 22 2.310 2.463 1.632 1.00 0.00 C ATOM 0 H ALA A 22 3.631 1.025 0.099 1.00 0.00 H new ATOM 0 HA ALA A 22 2.233 3.434 -0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.834 3.284 2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.555 1.731 1.343 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.048 1.987 2.278 1.00 0.00 H new ATOM 333 N GLU A 23 5.170 3.681 1.241 1.00 0.00 N ATOM 334 CA GLU A 23 6.232 4.621 1.645 1.00 0.00 C ATOM 335 C GLU A 23 6.614 5.561 0.504 1.00 0.00 C ATOM 336 O GLU A 23 6.950 6.725 0.735 1.00 0.00 O ATOM 337 CB GLU A 23 7.485 3.877 2.113 1.00 0.00 C ATOM 338 CG GLU A 23 7.290 2.993 3.330 1.00 0.00 C ATOM 339 CD GLU A 23 8.569 2.318 3.745 1.00 0.00 C ATOM 340 OE1 GLU A 23 8.910 1.249 3.198 1.00 0.00 O ATOM 341 OE2 GLU A 23 9.278 2.853 4.620 1.00 0.00 O ATOM 0 H GLU A 23 5.421 2.699 1.359 1.00 0.00 H new ATOM 0 HA GLU A 23 5.829 5.207 2.471 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.852 3.262 1.291 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.262 4.609 2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.911 3.593 4.157 1.00 0.00 H new ATOM 0 HG3 GLU A 23 6.535 2.238 3.113 1.00 0.00 H new ATOM 348 N GLU A 24 6.540 5.065 -0.713 1.00 0.00 N ATOM 349 CA GLU A 24 6.881 5.858 -1.875 1.00 0.00 C ATOM 350 C GLU A 24 5.705 6.691 -2.375 1.00 0.00 C ATOM 351 O GLU A 24 5.896 7.671 -3.095 1.00 0.00 O ATOM 352 CB GLU A 24 7.453 4.989 -2.974 1.00 0.00 C ATOM 353 CG GLU A 24 8.790 4.386 -2.604 1.00 0.00 C ATOM 354 CD GLU A 24 9.367 3.560 -3.702 1.00 0.00 C ATOM 355 OE1 GLU A 24 9.666 2.370 -3.475 1.00 0.00 O ATOM 356 OE2 GLU A 24 9.524 4.077 -4.825 1.00 0.00 O ATOM 0 H GLU A 24 6.245 4.112 -0.924 1.00 0.00 H new ATOM 0 HA GLU A 24 7.652 6.564 -1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.749 4.189 -3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.565 5.584 -3.881 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.487 5.184 -2.350 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.673 3.769 -1.713 1.00 0.00 H new ATOM 363 N ARG A 25 4.499 6.310 -1.995 1.00 0.00 N ATOM 364 CA ARG A 25 3.314 7.083 -2.356 1.00 0.00 C ATOM 365 C ARG A 25 3.124 8.198 -1.348 1.00 0.00 C ATOM 366 O ARG A 25 2.465 9.200 -1.620 1.00 0.00 O ATOM 367 CB ARG A 25 2.052 6.206 -2.420 1.00 0.00 C ATOM 368 CG ARG A 25 2.151 5.043 -3.394 1.00 0.00 C ATOM 369 CD ARG A 25 2.449 5.506 -4.808 1.00 0.00 C ATOM 370 NE ARG A 25 2.669 4.373 -5.711 1.00 0.00 N ATOM 371 CZ ARG A 25 2.864 4.466 -7.029 1.00 0.00 C ATOM 372 NH1 ARG A 25 2.751 5.639 -7.643 1.00 0.00 N ATOM 373 NH2 ARG A 25 3.153 3.381 -7.728 1.00 0.00 N ATOM 0 H ARG A 25 4.310 5.476 -1.440 1.00 0.00 H new ATOM 0 HA ARG A 25 3.468 7.499 -3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.844 5.815 -1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.203 6.830 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.934 4.360 -3.064 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.216 4.483 -3.386 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.620 6.110 -5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.332 6.145 -4.804 1.00 0.00 H new ATOM 0 HE ARG A 25 2.674 3.439 -5.300 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.514 6.474 -7.108 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.901 5.704 -8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.226 2.478 -7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.303 3.448 -8.735 1.00 0.00 H new ATOM 387 N CYS A 26 3.677 7.992 -0.177 1.00 0.00 N ATOM 388 CA CYS A 26 3.680 8.974 0.882 1.00 0.00 C ATOM 389 C CYS A 26 4.767 10.010 0.612 1.00 0.00 C ATOM 390 O CYS A 26 5.950 9.787 0.908 1.00 0.00 O ATOM 391 CB CYS A 26 3.914 8.288 2.243 1.00 0.00 C ATOM 392 SG CYS A 26 2.610 7.101 2.741 1.00 0.00 S ATOM 0 H CYS A 26 4.146 7.121 0.072 1.00 0.00 H new ATOM 0 HA CYS A 26 2.712 9.474 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.869 7.764 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.998 9.056 3.011 1.00 0.00 H new