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 -4.741 -4.186 1.750 1.00 0.00 N ATOM 18 CA CYS A 2 -4.829 -2.840 1.247 1.00 0.00 C ATOM 19 C CYS A 2 -4.426 -1.866 2.327 1.00 0.00 C ATOM 20 O CYS A 2 -5.103 -1.742 3.350 1.00 0.00 O ATOM 21 CB CYS A 2 -6.246 -2.522 0.756 1.00 0.00 C ATOM 22 SG CYS A 2 -6.821 -3.552 -0.642 1.00 0.00 S ATOM 0 HA CYS A 2 -4.150 -2.746 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.940 -2.643 1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.286 -1.474 0.458 1.00 0.00 H new ATOM 27 N VAL A 3 -3.316 -1.218 2.124 1.00 0.00 N ATOM 28 CA VAL A 3 -2.841 -0.225 3.052 1.00 0.00 C ATOM 29 C VAL A 3 -3.010 1.135 2.415 1.00 0.00 C ATOM 30 O VAL A 3 -3.019 1.250 1.172 1.00 0.00 O ATOM 31 CB VAL A 3 -1.363 -0.450 3.483 1.00 0.00 C ATOM 32 CG1 VAL A 3 -1.199 -1.787 4.193 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.428 -0.364 2.297 1.00 0.00 C ATOM 0 H VAL A 3 -2.713 -1.360 1.313 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.430 -0.301 3.966 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.100 0.344 4.181 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.157 -1.919 4.484 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.829 -1.806 5.082 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.494 -2.594 3.522 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.597 -0.525 2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.697 -1.127 1.566 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.510 0.622 1.840 1.00 0.00 H new ATOM 43 N GLU A 4 -3.158 2.136 3.216 1.00 0.00 N ATOM 44 CA GLU A 4 -3.433 3.444 2.715 1.00 0.00 C ATOM 45 C GLU A 4 -2.519 4.477 3.366 1.00 0.00 C ATOM 46 O GLU A 4 -2.284 4.432 4.578 1.00 0.00 O ATOM 47 CB GLU A 4 -4.890 3.766 2.996 1.00 0.00 C ATOM 48 CG GLU A 4 -5.383 5.051 2.394 1.00 0.00 C ATOM 49 CD GLU A 4 -6.779 5.356 2.822 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.732 5.062 2.070 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.961 5.893 3.924 1.00 0.00 O ATOM 0 H GLU A 4 -3.093 2.073 4.232 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.246 3.474 1.642 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.506 2.948 2.623 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.036 3.808 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.724 5.868 2.689 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.341 4.984 1.307 1.00 0.00 H new ATOM 58 N CYS A 5 -1.993 5.373 2.572 1.00 0.00 N ATOM 59 CA CYS A 5 -1.171 6.450 3.067 1.00 0.00 C ATOM 60 C CYS A 5 -1.250 7.609 2.084 1.00 0.00 C ATOM 61 O CYS A 5 -1.109 7.410 0.872 1.00 0.00 O ATOM 62 CB CYS A 5 0.293 5.991 3.260 1.00 0.00 C ATOM 63 SG CYS A 5 1.396 7.192 4.133 1.00 0.00 S ATOM 0 H CYS A 5 -2.122 5.378 1.560 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.538 6.768 4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.291 5.055 3.818 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.721 5.778 2.280 1.00 0.00 H new ATOM 92 N VAL A 8 -3.311 7.454 -1.025 1.00 0.00 N ATOM 93 CA VAL A 8 -2.878 6.355 -1.849 1.00 0.00 C ATOM 94 C VAL A 8 -3.215 5.041 -1.171 1.00 0.00 C ATOM 95 O VAL A 8 -2.835 4.813 -0.023 1.00 0.00 O ATOM 96 CB VAL A 8 -1.357 6.406 -2.139 1.00 0.00 C ATOM 97 CG1 VAL A 8 -0.956 5.285 -3.084 1.00 0.00 C ATOM 98 CG2 VAL A 8 -0.959 7.757 -2.714 1.00 0.00 C ATOM 0 HA VAL A 8 -3.403 6.436 -2.801 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.827 6.269 -1.196 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.116 5.337 -3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.197 4.323 -2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.498 5.390 -4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.113 7.768 -2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.499 7.929 -3.645 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.206 8.543 -2.000 1.00 0.00 H new ATOM 108 N LYS A 9 -3.928 4.206 -1.871 1.00 0.00 N ATOM 109 CA LYS A 9 -4.338 2.917 -1.378 1.00 0.00 C ATOM 110 C LYS A 9 -3.731 1.832 -2.259 1.00 0.00 C ATOM 111 O LYS A 9 -4.083 1.718 -3.436 1.00 0.00 O ATOM 112 CB LYS A 9 -5.863 2.821 -1.432 1.00 0.00 C ATOM 113 CG LYS A 9 -6.444 1.513 -0.925 1.00 0.00 C ATOM 114 CD LYS A 9 -7.930 1.451 -1.218 1.00 0.00 C ATOM 115 CE LYS A 9 -8.564 0.187 -0.680 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.974 0.072 -1.097 1.00 0.00 N ATOM 0 H LYS A 9 -4.248 4.403 -2.819 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.000 2.787 -0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.284 3.639 -0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.185 2.968 -2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.937 0.673 -1.400 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.273 1.423 0.148 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.422 2.318 -0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.089 1.506 -2.295 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.007 -0.680 -1.034 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.503 0.183 0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.379 -0.805 -0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.510 0.888 -0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.028 0.052 -2.135 1.00 0.00 H new ATOM 130 N VAL A 10 -2.834 1.052 -1.712 1.00 0.00 N ATOM 131 CA VAL A 10 -2.186 -0.012 -2.468 1.00 0.00 C ATOM 132 C VAL A 10 -2.569 -1.361 -1.882 1.00 0.00 C ATOM 133 O VAL A 10 -2.572 -1.537 -0.657 1.00 0.00 O ATOM 134 CB VAL A 10 -0.631 0.138 -2.506 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.017 -1.009 -3.285 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.238 1.469 -3.128 1.00 0.00 C ATOM 0 H VAL A 10 -2.528 1.127 -0.742 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.535 0.060 -3.498 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.271 0.104 -1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.099 -0.877 -3.294 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.229 -1.958 -2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.357 -1.010 -4.309 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.848 1.556 -3.146 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.623 1.523 -4.146 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.657 2.284 -2.538 1.00 0.00 H new ATOM 146 N CYS A 11 -2.913 -2.288 -2.740 1.00 0.00 N ATOM 147 CA CYS A 11 -3.316 -3.601 -2.323 1.00 0.00 C ATOM 148 C CYS A 11 -2.324 -4.632 -2.826 1.00 0.00 C ATOM 149 O CYS A 11 -2.191 -4.852 -4.034 1.00 0.00 O ATOM 150 CB CYS A 11 -4.727 -3.904 -2.827 1.00 0.00 C ATOM 151 SG CYS A 11 -5.983 -2.688 -2.274 1.00 0.00 S ATOM 0 H CYS A 11 -2.920 -2.150 -3.751 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.330 -3.643 -1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.716 -3.932 -3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.020 -4.897 -2.486 1.00 0.00 H new ATOM 156 N ARG A 12 -1.609 -5.229 -1.911 1.00 0.00 N ATOM 157 CA ARG A 12 -0.621 -6.230 -2.227 1.00 0.00 C ATOM 158 C ARG A 12 -0.758 -7.328 -1.163 1.00 0.00 C ATOM 159 O ARG A 12 -1.079 -7.007 -0.010 1.00 0.00 O ATOM 160 CB ARG A 12 0.788 -5.590 -2.183 1.00 0.00 C ATOM 161 CG ARG A 12 1.897 -6.397 -2.846 1.00 0.00 C ATOM 162 CD ARG A 12 1.693 -6.484 -4.356 1.00 0.00 C ATOM 163 NE ARG A 12 1.743 -5.164 -5.002 1.00 0.00 N ATOM 164 CZ ARG A 12 1.120 -4.830 -6.139 1.00 0.00 C ATOM 165 NH1 ARG A 12 0.348 -5.707 -6.767 1.00 0.00 N ATOM 166 NH2 ARG A 12 1.294 -3.623 -6.654 1.00 0.00 N ATOM 0 H ARG A 12 -1.696 -5.033 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.765 -6.646 -3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.739 -4.612 -2.662 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.059 -5.421 -1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.862 -5.936 -2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.923 -7.401 -2.422 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.460 -7.127 -4.788 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.731 -6.952 -4.564 1.00 0.00 H new ATOM 0 HE ARG A 12 2.300 -4.442 -4.545 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.225 -6.644 -6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.123 -5.444 -7.633 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.901 -2.951 -6.185 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.821 -3.365 -7.520 1.00 0.00 H new ATOM 180 N PRO A 13 -0.611 -8.629 -1.532 1.00 0.00 N ATOM 181 CA PRO A 13 -0.721 -9.761 -0.581 1.00 0.00 C ATOM 182 C PRO A 13 0.158 -9.600 0.663 1.00 0.00 C ATOM 183 O PRO A 13 -0.250 -9.932 1.778 1.00 0.00 O ATOM 184 CB PRO A 13 -0.262 -10.952 -1.409 1.00 0.00 C ATOM 185 CG PRO A 13 -0.649 -10.597 -2.794 1.00 0.00 C ATOM 186 CD PRO A 13 -0.401 -9.121 -2.914 1.00 0.00 C ATOM 0 HA PRO A 13 -1.732 -9.852 -0.183 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.813 -11.107 -1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.744 -11.874 -1.084 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.059 -11.154 -3.521 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.696 -10.836 -2.982 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.608 -8.910 -3.268 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.090 -8.653 -3.617 1.00 0.00 H new ATOM 194 N ASP A 14 1.352 -9.095 0.475 1.00 0.00 N ATOM 195 CA ASP A 14 2.235 -8.838 1.592 1.00 0.00 C ATOM 196 C ASP A 14 2.028 -7.428 2.068 1.00 0.00 C ATOM 197 O ASP A 14 2.201 -6.490 1.285 1.00 0.00 O ATOM 198 CB ASP A 14 3.712 -9.039 1.225 1.00 0.00 C ATOM 199 CG ASP A 14 4.105 -10.483 1.021 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.861 -11.032 1.858 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.691 -11.093 0.018 1.00 0.00 O ATOM 0 H ASP A 14 1.737 -8.853 -0.438 1.00 0.00 H new ATOM 0 HA ASP A 14 1.992 -9.552 2.379 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.928 -8.482 0.313 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.333 -8.612 2.013 1.00 0.00 H new ATOM 206 N PRO A 15 1.653 -7.235 3.357 1.00 0.00 N ATOM 207 CA PRO A 15 1.431 -5.898 3.931 1.00 0.00 C ATOM 208 C PRO A 15 2.693 -5.054 3.847 1.00 0.00 C ATOM 209 O PRO A 15 2.635 -3.841 3.659 1.00 0.00 O ATOM 210 CB PRO A 15 1.072 -6.177 5.402 1.00 0.00 C ATOM 211 CG PRO A 15 1.516 -7.577 5.660 1.00 0.00 C ATOM 212 CD PRO A 15 1.403 -8.299 4.353 1.00 0.00 C ATOM 0 HA PRO A 15 0.656 -5.344 3.402 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.575 -5.476 6.069 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.001 -6.067 5.573 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.541 -7.598 6.029 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.894 -8.049 6.420 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.133 -9.105 4.274 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.418 -8.748 4.225 1.00 0.00 H new ATOM 220 N GLU A 16 3.822 -5.732 3.940 1.00 0.00 N ATOM 221 CA GLU A 16 5.130 -5.120 3.858 1.00 0.00 C ATOM 222 C GLU A 16 5.318 -4.487 2.487 1.00 0.00 C ATOM 223 O GLU A 16 5.561 -3.291 2.366 1.00 0.00 O ATOM 224 CB GLU A 16 6.197 -6.182 4.069 1.00 0.00 C ATOM 225 CG GLU A 16 6.043 -6.962 5.356 1.00 0.00 C ATOM 226 CD GLU A 16 7.095 -8.019 5.499 1.00 0.00 C ATOM 227 OE1 GLU A 16 8.176 -7.729 6.034 1.00 0.00 O ATOM 228 OE2 GLU A 16 6.857 -9.163 5.084 1.00 0.00 O ATOM 0 H GLU A 16 3.853 -6.742 4.077 1.00 0.00 H new ATOM 0 HA GLU A 16 5.216 -4.351 4.626 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.174 -6.877 3.230 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.177 -5.705 4.061 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.098 -6.279 6.203 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.057 -7.425 5.384 1.00 0.00 H new ATOM 235 N GLU A 17 5.136 -5.293 1.454 1.00 0.00 N ATOM 236 CA GLU A 17 5.316 -4.839 0.092 1.00 0.00 C ATOM 237 C GLU A 17 4.254 -3.820 -0.289 1.00 0.00 C ATOM 238 O GLU A 17 4.518 -2.895 -1.057 1.00 0.00 O ATOM 239 CB GLU A 17 5.324 -6.012 -0.873 1.00 0.00 C ATOM 240 CG GLU A 17 6.412 -7.024 -0.572 1.00 0.00 C ATOM 241 CD GLU A 17 6.568 -8.037 -1.661 1.00 0.00 C ATOM 242 OE1 GLU A 17 5.932 -9.087 -1.610 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.340 -7.784 -2.619 1.00 0.00 O ATOM 0 H GLU A 17 4.862 -6.272 1.538 1.00 0.00 H new ATOM 0 HA GLU A 17 6.286 -4.346 0.026 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.355 -6.509 -0.839 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.455 -5.638 -1.888 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.358 -6.503 -0.426 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.181 -7.533 0.364 1.00 0.00 H new ATOM 250 N ALA A 18 3.062 -3.980 0.281 1.00 0.00 N ATOM 251 CA ALA A 18 1.975 -3.040 0.071 1.00 0.00 C ATOM 252 C ALA A 18 2.388 -1.667 0.568 1.00 0.00 C ATOM 253 O ALA A 18 2.231 -0.663 -0.133 1.00 0.00 O ATOM 254 CB ALA A 18 0.710 -3.504 0.790 1.00 0.00 C ATOM 0 H ALA A 18 2.828 -4.760 0.896 1.00 0.00 H new ATOM 0 HA ALA A 18 1.757 -2.988 -0.996 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.091 -2.784 0.619 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.410 -4.479 0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.906 -3.580 1.859 1.00 0.00 H new ATOM 260 N ARG A 19 2.949 -1.636 1.776 1.00 0.00 N ATOM 261 CA ARG A 19 3.435 -0.404 2.371 1.00 0.00 C ATOM 262 C ARG A 19 4.587 0.174 1.595 1.00 0.00 C ATOM 263 O ARG A 19 4.667 1.377 1.429 1.00 0.00 O ATOM 264 CB ARG A 19 3.860 -0.592 3.815 1.00 0.00 C ATOM 265 CG ARG A 19 2.734 -0.798 4.792 1.00 0.00 C ATOM 266 CD ARG A 19 3.267 -0.865 6.208 1.00 0.00 C ATOM 267 NE ARG A 19 4.005 0.359 6.593 1.00 0.00 N ATOM 268 CZ ARG A 19 4.215 0.774 7.851 1.00 0.00 C ATOM 269 NH1 ARG A 19 3.841 0.021 8.881 1.00 0.00 N ATOM 270 NH2 ARG A 19 4.826 1.936 8.064 1.00 0.00 N ATOM 0 H ARG A 19 3.076 -2.461 2.362 1.00 0.00 H new ATOM 0 HA ARG A 19 2.595 0.290 2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.530 -1.450 3.871 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.434 0.281 4.125 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.016 0.017 4.706 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.201 -1.719 4.554 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.438 -1.018 6.898 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.925 -1.728 6.305 1.00 0.00 H new ATOM 0 HE ARG A 19 4.385 0.933 5.841 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.391 -0.880 8.717 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.004 0.344 9.835 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.131 2.504 7.274 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.990 2.259 9.018 1.00 0.00 H new ATOM 284 N ARG A 20 5.458 -0.683 1.103 1.00 0.00 N ATOM 285 CA ARG A 20 6.629 -0.256 0.353 1.00 0.00 C ATOM 286 C ARG A 20 6.220 0.545 -0.888 1.00 0.00 C ATOM 287 O ARG A 20 6.917 1.470 -1.303 1.00 0.00 O ATOM 288 CB ARG A 20 7.484 -1.464 -0.023 1.00 0.00 C ATOM 289 CG ARG A 20 8.820 -1.115 -0.652 1.00 0.00 C ATOM 290 CD ARG A 20 9.636 -2.361 -0.921 1.00 0.00 C ATOM 291 NE ARG A 20 9.007 -3.226 -1.915 1.00 0.00 N ATOM 292 CZ ARG A 20 8.892 -4.553 -1.817 1.00 0.00 C ATOM 293 NH1 ARG A 20 9.244 -5.178 -0.702 1.00 0.00 N ATOM 294 NH2 ARG A 20 8.373 -5.244 -2.818 1.00 0.00 N ATOM 0 H ARG A 20 5.377 -1.694 1.210 1.00 0.00 H new ATOM 0 HA ARG A 20 7.227 0.401 0.985 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.662 -2.060 0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.922 -2.090 -0.716 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.657 -0.575 -1.585 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.374 -0.449 0.009 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.630 -2.075 -1.266 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.769 -2.915 0.009 1.00 0.00 H new ATOM 0 HE ARG A 20 8.625 -2.782 -2.750 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.606 -4.645 0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.153 -6.192 -0.635 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.062 -4.763 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.284 -6.258 -2.746 1.00 0.00 H new ATOM 308 N GLU A 21 5.087 0.194 -1.456 1.00 0.00 N ATOM 309 CA GLU A 21 4.546 0.916 -2.586 1.00 0.00 C ATOM 310 C GLU A 21 3.715 2.122 -2.109 1.00 0.00 C ATOM 311 O GLU A 21 3.888 3.246 -2.596 1.00 0.00 O ATOM 312 CB GLU A 21 3.701 -0.020 -3.452 1.00 0.00 C ATOM 313 CG GLU A 21 4.508 -1.125 -4.118 1.00 0.00 C ATOM 314 CD GLU A 21 3.660 -2.114 -4.886 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.154 -1.781 -5.977 1.00 0.00 O ATOM 316 OE2 GLU A 21 3.525 -3.271 -4.442 1.00 0.00 O ATOM 0 H GLU A 21 4.518 -0.595 -1.150 1.00 0.00 H new ATOM 0 HA GLU A 21 5.371 1.293 -3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.924 -0.470 -2.835 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.198 0.565 -4.221 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.232 -0.676 -4.797 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.075 -1.660 -3.356 1.00 0.00 H new ATOM 323 N ALA A 22 2.851 1.891 -1.125 1.00 0.00 N ATOM 324 CA ALA A 22 1.961 2.928 -0.602 1.00 0.00 C ATOM 325 C ALA A 22 2.716 4.094 0.013 1.00 0.00 C ATOM 326 O ALA A 22 2.471 5.233 -0.338 1.00 0.00 O ATOM 327 CB ALA A 22 0.984 2.352 0.406 1.00 0.00 C ATOM 0 H ALA A 22 2.747 0.985 -0.668 1.00 0.00 H new ATOM 0 HA ALA A 22 1.406 3.314 -1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.335 3.145 0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.379 1.582 -0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.535 1.914 1.238 1.00 0.00 H new ATOM 333 N GLU A 23 3.661 3.807 0.888 1.00 0.00 N ATOM 334 CA GLU A 23 4.404 4.842 1.592 1.00 0.00 C ATOM 335 C GLU A 23 5.329 5.603 0.649 1.00 0.00 C ATOM 336 O GLU A 23 5.645 6.770 0.885 1.00 0.00 O ATOM 337 CB GLU A 23 5.176 4.259 2.775 1.00 0.00 C ATOM 338 CG GLU A 23 4.279 3.607 3.817 1.00 0.00 C ATOM 339 CD GLU A 23 5.048 3.032 4.975 1.00 0.00 C ATOM 340 OE1 GLU A 23 5.518 1.898 4.890 1.00 0.00 O ATOM 341 OE2 GLU A 23 5.181 3.697 6.013 1.00 0.00 O ATOM 0 H GLU A 23 3.936 2.856 1.132 1.00 0.00 H new ATOM 0 HA GLU A 23 3.681 5.556 1.987 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.889 3.521 2.407 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.754 5.052 3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.568 4.345 4.190 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.698 2.815 3.344 1.00 0.00 H new ATOM 348 N GLU A 24 5.718 4.959 -0.426 1.00 0.00 N ATOM 349 CA GLU A 24 6.571 5.572 -1.432 1.00 0.00 C ATOM 350 C GLU A 24 5.774 6.581 -2.253 1.00 0.00 C ATOM 351 O GLU A 24 6.293 7.613 -2.686 1.00 0.00 O ATOM 352 CB GLU A 24 7.161 4.492 -2.329 1.00 0.00 C ATOM 353 CG GLU A 24 8.033 5.003 -3.456 1.00 0.00 C ATOM 354 CD GLU A 24 8.651 3.883 -4.228 1.00 0.00 C ATOM 355 OE1 GLU A 24 9.866 3.630 -4.049 1.00 0.00 O ATOM 356 OE2 GLU A 24 7.936 3.206 -4.995 1.00 0.00 O ATOM 0 H GLU A 24 5.455 3.995 -0.633 1.00 0.00 H new ATOM 0 HA GLU A 24 7.386 6.102 -0.940 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.750 3.812 -1.714 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.345 3.910 -2.757 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.436 5.621 -4.126 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.818 5.641 -3.049 1.00 0.00 H new ATOM 363 N ARG A 25 4.519 6.278 -2.461 1.00 0.00 N ATOM 364 CA ARG A 25 3.632 7.161 -3.189 1.00 0.00 C ATOM 365 C ARG A 25 3.056 8.208 -2.245 1.00 0.00 C ATOM 366 O ARG A 25 2.672 9.301 -2.655 1.00 0.00 O ATOM 367 CB ARG A 25 2.528 6.354 -3.855 1.00 0.00 C ATOM 368 CG ARG A 25 3.034 5.378 -4.912 1.00 0.00 C ATOM 369 CD ARG A 25 1.907 4.554 -5.507 1.00 0.00 C ATOM 370 NE ARG A 25 0.882 5.392 -6.140 1.00 0.00 N ATOM 371 CZ ARG A 25 -0.074 4.956 -6.967 1.00 0.00 C ATOM 372 NH1 ARG A 25 -0.097 3.684 -7.367 1.00 0.00 N ATOM 373 NH2 ARG A 25 -0.988 5.806 -7.414 1.00 0.00 N ATOM 0 H ARG A 25 4.080 5.417 -2.134 1.00 0.00 H new ATOM 0 HA ARG A 25 4.192 7.677 -3.969 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.985 5.798 -3.091 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.817 7.039 -4.317 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.537 5.931 -5.705 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.774 4.713 -4.467 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.315 3.863 -6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.448 3.951 -4.724 1.00 0.00 H new ATOM 0 HE ARG A 25 0.900 6.390 -5.932 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.619 3.034 -7.042 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.830 3.361 -7.998 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.958 6.784 -7.127 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.721 5.482 -8.045 1.00 0.00 H new ATOM 387 N CYS A 26 3.000 7.845 -0.993 1.00 0.00 N ATOM 388 CA CYS A 26 2.545 8.696 0.079 1.00 0.00 C ATOM 389 C CYS A 26 3.540 9.839 0.287 1.00 0.00 C ATOM 390 O CYS A 26 3.265 10.985 -0.066 1.00 0.00 O ATOM 391 CB CYS A 26 2.405 7.854 1.347 1.00 0.00 C ATOM 392 SG CYS A 26 1.750 8.706 2.807 1.00 0.00 S ATOM 0 H CYS A 26 3.279 6.916 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 26 1.577 9.132 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.756 7.007 1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.385 7.448 1.598 1.00 0.00 H new