USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 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 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000781) USER MOD Single : A 9 THR OG1 : rot -44:sc= 0.532 USER MOD Single : A 14 SER OG : rot -54:sc= 0.603 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.229 K(o=-0.23,f=-2.9!) USER MOD Single : A 25 ASN : amide:sc= -0.0186 X(o=-0.019,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 4 -7.279 -4.193 1.567 1.00 0.00 N ATOM 46 CA ALA A 4 -5.980 -4.679 1.122 1.00 0.00 C ATOM 47 C ALA A 4 -5.564 -4.004 -0.188 1.00 0.00 C ATOM 48 O ALA A 4 -5.376 -4.663 -1.209 1.00 0.00 O ATOM 49 CB ALA A 4 -6.017 -6.207 1.003 1.00 0.00 C ATOM 0 HA ALA A 4 -5.222 -4.418 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.045 -6.570 0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.253 -6.642 1.974 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.779 -6.497 0.280 1.00 0.00 H new ATOM 55 N ILE A 5 -5.380 -2.682 -0.155 1.00 0.00 N ATOM 56 CA ILE A 5 -4.825 -1.924 -1.266 1.00 0.00 C ATOM 57 C ILE A 5 -3.384 -2.401 -1.459 1.00 0.00 C ATOM 58 O ILE A 5 -2.571 -2.246 -0.552 1.00 0.00 O ATOM 59 CB ILE A 5 -4.906 -0.412 -0.968 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.373 0.012 -0.760 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.272 0.390 -2.116 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.526 1.484 -0.370 1.00 0.00 C ATOM 0 H ILE A 5 -5.616 -2.107 0.654 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.387 -2.087 -2.186 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.352 -0.204 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.932 -0.174 -1.677 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.818 -0.611 0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.335 1.455 -1.894 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.226 0.104 -2.226 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.805 0.180 -3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.583 1.718 -0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.994 1.670 0.563 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.110 2.114 -1.156 1.00 0.00 H new ATOM 73 N LYS A 6 -3.078 -3.014 -2.605 1.00 0.00 N ATOM 74 CA LYS A 6 -1.774 -3.620 -2.857 1.00 0.00 C ATOM 75 C LYS A 6 -0.663 -2.566 -2.976 1.00 0.00 C ATOM 76 O LYS A 6 -0.929 -1.402 -3.270 1.00 0.00 O ATOM 77 CB LYS A 6 -1.828 -4.518 -4.109 1.00 0.00 C ATOM 78 CG LYS A 6 -1.997 -6.008 -3.770 1.00 0.00 C ATOM 79 CD LYS A 6 -3.303 -6.365 -3.043 1.00 0.00 C ATOM 80 CE LYS A 6 -4.589 -6.038 -3.816 1.00 0.00 C ATOM 81 NZ LYS A 6 -4.646 -6.700 -5.136 1.00 0.00 N ATOM 0 H LYS A 6 -3.731 -3.103 -3.384 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.528 -4.243 -1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.655 -4.199 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.913 -4.383 -4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.944 -6.584 -4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.157 -6.322 -3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.295 -7.431 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.326 -5.837 -2.090 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.451 -6.343 -3.224 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.662 -4.959 -3.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.541 -6.459 -5.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.849 -6.377 -5.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.588 -7.731 -5.010 1.00 0.00 H new ATOM 91 N CYS A 7 0.581 -3.003 -2.755 1.00 0.00 N ATOM 92 CA CYS A 7 1.795 -2.197 -2.823 1.00 0.00 C ATOM 93 C CYS A 7 2.981 -3.138 -3.003 1.00 0.00 C ATOM 94 O CYS A 7 3.156 -4.029 -2.173 1.00 0.00 O ATOM 95 CB CYS A 7 1.939 -1.428 -1.512 1.00 0.00 C ATOM 96 SG CYS A 7 3.353 -0.319 -1.398 1.00 0.00 S ATOM 0 H CYS A 7 0.773 -3.975 -2.513 1.00 0.00 H new ATOM 0 HA CYS A 7 1.753 -1.494 -3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.032 -0.845 -1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.001 -2.148 -0.696 1.00 0.00 H new ATOM 100 N ALA A 8 3.772 -2.977 -4.069 1.00 0.00 N ATOM 101 CA ALA A 8 4.965 -3.788 -4.293 1.00 0.00 C ATOM 102 C ALA A 8 6.197 -3.006 -3.838 1.00 0.00 C ATOM 103 O ALA A 8 7.101 -3.558 -3.214 1.00 0.00 O ATOM 104 CB ALA A 8 5.066 -4.157 -5.775 1.00 0.00 C ATOM 0 H ALA A 8 3.601 -2.282 -4.796 1.00 0.00 H new ATOM 0 HA ALA A 8 4.904 -4.710 -3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.957 -4.762 -5.939 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.183 -4.724 -6.070 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.130 -3.248 -6.373 1.00 0.00 H new ATOM 110 N THR A 9 6.211 -1.718 -4.162 1.00 0.00 N ATOM 111 CA THR A 9 7.271 -0.765 -3.910 1.00 0.00 C ATOM 112 C THR A 9 6.690 0.387 -3.093 1.00 0.00 C ATOM 113 O THR A 9 5.538 0.760 -3.302 1.00 0.00 O ATOM 114 CB THR A 9 7.781 -0.246 -5.262 1.00 0.00 C ATOM 115 OG1 THR A 9 6.724 0.311 -6.027 1.00 0.00 O ATOM 116 CG2 THR A 9 8.442 -1.365 -6.070 1.00 0.00 C ATOM 0 H THR A 9 5.421 -1.287 -4.643 1.00 0.00 H new ATOM 0 HA THR A 9 8.094 -1.223 -3.362 1.00 0.00 H new ATOM 0 HB THR A 9 8.519 0.528 -5.049 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.940 -0.275 -5.977 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.793 -0.968 -7.022 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.287 -1.767 -5.511 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.717 -2.158 -6.253 1.00 0.00 H new ATOM 124 N ASP A 10 7.486 0.966 -2.191 1.00 0.00 N ATOM 125 CA ASP A 10 7.209 2.246 -1.547 1.00 0.00 C ATOM 126 C ASP A 10 6.505 3.199 -2.523 1.00 0.00 C ATOM 127 O ASP A 10 5.380 3.625 -2.263 1.00 0.00 O ATOM 128 CB ASP A 10 8.535 2.832 -1.040 1.00 0.00 C ATOM 129 CG ASP A 10 9.632 2.637 -2.077 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.746 3.517 -2.953 1.00 0.00 O ATOM 131 OD2 ASP A 10 10.193 1.520 -2.075 1.00 0.00 O ATOM 0 H ASP A 10 8.362 0.545 -1.883 1.00 0.00 H new ATOM 0 HA ASP A 10 6.536 2.104 -0.701 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.413 3.894 -0.826 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.820 2.349 -0.105 1.00 0.00 H new ATOM 135 N ALA A 11 7.141 3.473 -3.664 1.00 0.00 N ATOM 136 CA ALA A 11 6.608 4.206 -4.802 1.00 0.00 C ATOM 137 C ALA A 11 5.114 3.971 -5.070 1.00 0.00 C ATOM 138 O ALA A 11 4.397 4.946 -5.269 1.00 0.00 O ATOM 139 CB ALA A 11 7.440 3.884 -6.046 1.00 0.00 C ATOM 0 H ALA A 11 8.101 3.168 -3.822 1.00 0.00 H new ATOM 0 HA ALA A 11 6.685 5.264 -4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.043 4.432 -6.901 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.476 4.177 -5.877 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.394 2.814 -6.248 1.00 0.00 H new ATOM 145 N ASP A 12 4.631 2.719 -5.095 1.00 0.00 N ATOM 146 CA ASP A 12 3.218 2.438 -5.370 1.00 0.00 C ATOM 147 C ASP A 12 2.347 3.217 -4.388 1.00 0.00 C ATOM 148 O ASP A 12 1.461 3.990 -4.763 1.00 0.00 O ATOM 149 CB ASP A 12 2.885 0.944 -5.204 1.00 0.00 C ATOM 150 CG ASP A 12 3.522 0.038 -6.237 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.215 0.223 -7.430 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.281 -0.860 -5.799 1.00 0.00 O ATOM 0 H ASP A 12 5.199 1.888 -4.928 1.00 0.00 H new ATOM 0 HA ASP A 12 3.024 2.733 -6.401 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.203 0.622 -4.212 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.803 0.819 -5.248 1.00 0.00 H new ATOM 156 N CYS A 13 2.590 2.969 -3.104 1.00 0.00 N ATOM 157 CA CYS A 13 1.799 3.545 -2.036 1.00 0.00 C ATOM 158 C CYS A 13 2.027 5.048 -1.978 1.00 0.00 C ATOM 159 O CYS A 13 1.065 5.814 -1.981 1.00 0.00 O ATOM 160 CB CYS A 13 2.121 2.849 -0.725 1.00 0.00 C ATOM 161 SG CYS A 13 1.118 3.356 0.674 1.00 0.00 S ATOM 0 H CYS A 13 3.343 2.362 -2.781 1.00 0.00 H new ATOM 0 HA CYS A 13 0.737 3.391 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.005 1.774 -0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.169 3.028 -0.485 1.00 0.00 H new ATOM 165 N SER A 14 3.292 5.470 -2.053 1.00 0.00 N ATOM 166 CA SER A 14 3.730 6.856 -2.189 1.00 0.00 C ATOM 167 C SER A 14 3.455 7.407 -3.597 1.00 0.00 C ATOM 168 O SER A 14 4.315 8.049 -4.202 1.00 0.00 O ATOM 169 CB SER A 14 5.224 6.932 -1.838 1.00 0.00 C ATOM 170 OG SER A 14 5.673 8.275 -1.898 1.00 0.00 O ATOM 0 H SER A 14 4.076 4.819 -2.018 1.00 0.00 H new ATOM 0 HA SER A 14 3.160 7.481 -1.502 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.391 6.529 -0.839 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.799 6.317 -2.530 1.00 0.00 H new ATOM 0 HG SER A 14 5.458 8.653 -2.776 1.00 0.00 H new ATOM 175 N ARG A 15 2.237 7.195 -4.091 1.00 0.00 N ATOM 176 CA ARG A 15 1.729 7.633 -5.383 1.00 0.00 C ATOM 177 C ARG A 15 0.220 7.417 -5.384 1.00 0.00 C ATOM 178 O ARG A 15 -0.522 8.246 -5.911 1.00 0.00 O ATOM 179 CB ARG A 15 2.421 6.893 -6.540 1.00 0.00 C ATOM 180 CG ARG A 15 1.965 7.405 -7.913 1.00 0.00 C ATOM 181 CD ARG A 15 0.779 6.613 -8.484 1.00 0.00 C ATOM 182 NE ARG A 15 0.215 7.278 -9.669 1.00 0.00 N ATOM 183 CZ ARG A 15 -0.629 8.323 -9.653 1.00 0.00 C ATOM 184 NH1 ARG A 15 -1.039 8.862 -8.497 1.00 0.00 N ATOM 185 NH2 ARG A 15 -1.064 8.835 -10.810 1.00 0.00 N ATOM 0 H ARG A 15 1.535 6.678 -3.562 1.00 0.00 H new ATOM 0 HA ARG A 15 1.947 8.690 -5.537 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.501 7.012 -6.450 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.210 5.826 -6.464 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.687 8.456 -7.829 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.801 7.351 -8.611 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.104 5.607 -8.749 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.008 6.508 -7.721 1.00 0.00 H new ATOM 0 HE ARG A 15 0.489 6.914 -10.582 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.710 8.479 -7.611 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.680 9.655 -8.503 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.755 8.432 -11.694 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.705 9.628 -10.808 1.00 0.00 H new ATOM 196 N LYS A 16 -0.241 6.302 -4.806 1.00 0.00 N ATOM 197 CA LYS A 16 -1.636 6.132 -4.428 1.00 0.00 C ATOM 198 C LYS A 16 -2.048 7.189 -3.394 1.00 0.00 C ATOM 199 O LYS A 16 -3.137 7.748 -3.497 1.00 0.00 O ATOM 200 CB LYS A 16 -1.850 4.724 -3.853 1.00 0.00 C ATOM 201 CG LYS A 16 -1.765 3.610 -4.910 1.00 0.00 C ATOM 202 CD LYS A 16 -2.995 3.505 -5.827 1.00 0.00 C ATOM 203 CE LYS A 16 -4.254 3.052 -5.069 1.00 0.00 C ATOM 204 NZ LYS A 16 -5.404 2.838 -5.972 1.00 0.00 N ATOM 0 H LYS A 16 0.347 5.497 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.256 6.257 -5.316 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.104 4.538 -3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.826 4.682 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.882 3.778 -5.526 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.623 2.656 -4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.182 4.473 -6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.786 2.801 -6.632 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.040 2.128 -4.532 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.516 3.802 -4.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.229 2.534 -5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.627 3.725 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.166 2.104 -6.669 1.00 0.00 H new ATOM 214 N CYS A 17 -1.207 7.422 -2.382 1.00 0.00 N ATOM 215 CA CYS A 17 -1.524 8.212 -1.199 1.00 0.00 C ATOM 216 C CYS A 17 -0.288 9.024 -0.779 1.00 0.00 C ATOM 217 O CYS A 17 0.816 8.483 -0.797 1.00 0.00 O ATOM 218 CB CYS A 17 -1.991 7.245 -0.109 1.00 0.00 C ATOM 219 SG CYS A 17 -2.119 7.895 1.569 1.00 0.00 S ATOM 0 H CYS A 17 -0.257 7.052 -2.368 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.321 8.930 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.968 6.858 -0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.305 6.398 -0.092 1.00 0.00 H new ATOM 223 N PRO A 18 -0.424 10.329 -0.485 1.00 0.00 N ATOM 224 CA PRO A 18 0.713 11.217 -0.268 1.00 0.00 C ATOM 225 C PRO A 18 1.321 11.042 1.128 1.00 0.00 C ATOM 226 O PRO A 18 0.750 10.370 1.984 1.00 0.00 O ATOM 227 CB PRO A 18 0.148 12.629 -0.454 1.00 0.00 C ATOM 228 CG PRO A 18 -1.290 12.481 0.037 1.00 0.00 C ATOM 229 CD PRO A 18 -1.668 11.084 -0.458 1.00 0.00 C ATOM 0 HA PRO A 18 1.526 11.002 -0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.701 13.366 0.128 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.190 12.948 -1.495 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.358 12.559 1.122 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.942 13.249 -0.379 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.396 10.617 0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.121 11.128 -1.448 1.00 0.00 H new ATOM 234 N GLY A 19 2.473 11.684 1.356 1.00 0.00 N ATOM 235 CA GLY A 19 3.174 11.688 2.640 1.00 0.00 C ATOM 236 C GLY A 19 4.124 10.498 2.790 1.00 0.00 C ATOM 237 O GLY A 19 4.350 10.020 3.898 1.00 0.00 O ATOM 0 H GLY A 19 2.952 12.226 0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.739 12.615 2.740 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.444 11.671 3.449 1.00 0.00 H new ATOM 241 N ASN A 20 4.665 10.019 1.665 1.00 0.00 N ATOM 242 CA ASN A 20 5.496 8.820 1.541 1.00 0.00 C ATOM 243 C ASN A 20 5.127 7.670 2.495 1.00 0.00 C ATOM 244 O ASN A 20 5.973 7.201 3.257 1.00 0.00 O ATOM 245 CB ASN A 20 6.986 9.183 1.616 1.00 0.00 C ATOM 246 CG ASN A 20 7.887 8.010 1.221 1.00 0.00 C ATOM 247 OD1 ASN A 20 7.435 7.001 0.689 1.00 0.00 O ATOM 248 ND2 ASN A 20 9.190 8.138 1.463 1.00 0.00 N ATOM 0 H ASN A 20 4.526 10.484 0.768 1.00 0.00 H new ATOM 0 HA ASN A 20 5.282 8.415 0.552 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.186 10.030 0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.230 9.501 2.629 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.833 7.389 1.205 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.546 8.985 1.906 1.00 0.00 H new ATOM 254 N PRO A 21 3.883 7.173 2.447 1.00 0.00 N ATOM 255 CA PRO A 21 3.513 5.939 3.110 1.00 0.00 C ATOM 256 C PRO A 21 4.184 4.757 2.389 1.00 0.00 C ATOM 257 O PRO A 21 4.099 4.677 1.165 1.00 0.00 O ATOM 258 CB PRO A 21 1.990 5.874 2.998 1.00 0.00 C ATOM 259 CG PRO A 21 1.688 6.651 1.717 1.00 0.00 C ATOM 260 CD PRO A 21 2.745 7.744 1.749 1.00 0.00 C ATOM 0 HA PRO A 21 3.831 5.896 4.152 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.637 4.845 2.935 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.505 6.325 3.864 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.777 6.024 0.830 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.678 7.061 1.718 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.019 8.052 0.740 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.375 8.631 2.264 1.00 0.00 H new ATOM 265 N PRO A 22 4.854 3.843 3.107 1.00 0.00 N ATOM 266 CA PRO A 22 5.527 2.702 2.506 1.00 0.00 C ATOM 267 C PRO A 22 4.553 1.541 2.268 1.00 0.00 C ATOM 268 O PRO A 22 3.370 1.610 2.611 1.00 0.00 O ATOM 269 CB PRO A 22 6.599 2.317 3.532 1.00 0.00 C ATOM 270 CG PRO A 22 5.912 2.634 4.862 1.00 0.00 C ATOM 271 CD PRO A 22 5.121 3.901 4.536 1.00 0.00 C ATOM 0 HA PRO A 22 5.947 2.938 1.528 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.873 1.265 3.457 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.514 2.895 3.400 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.261 1.822 5.185 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.634 2.801 5.661 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.193 3.940 5.106 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.690 4.795 4.792 1.00 0.00 H new ATOM 276 N CYS A 23 5.068 0.428 1.734 1.00 0.00 N ATOM 277 CA CYS A 23 4.332 -0.827 1.762 1.00 0.00 C ATOM 278 C CYS A 23 4.417 -1.413 3.169 1.00 0.00 C ATOM 279 O CYS A 23 5.501 -1.795 3.613 1.00 0.00 O ATOM 280 CB CYS A 23 4.877 -1.878 0.783 1.00 0.00 C ATOM 281 SG CYS A 23 5.025 -1.467 -0.968 1.00 0.00 S ATOM 0 H CYS A 23 5.982 0.377 1.283 1.00 0.00 H new ATOM 0 HA CYS A 23 3.308 -0.597 1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.866 -2.171 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.238 -2.758 0.859 1.00 0.00 H new ATOM 285 N ARG A 24 3.281 -1.620 3.829 1.00 0.00 N ATOM 286 CA ARG A 24 3.162 -2.725 4.764 1.00 0.00 C ATOM 287 C ARG A 24 3.249 -4.010 3.931 1.00 0.00 C ATOM 288 O ARG A 24 2.222 -4.585 3.577 1.00 0.00 O ATOM 289 CB ARG A 24 1.848 -2.619 5.555 1.00 0.00 C ATOM 290 CG ARG A 24 1.736 -3.741 6.598 1.00 0.00 C ATOM 291 CD ARG A 24 0.459 -3.595 7.432 1.00 0.00 C ATOM 292 NE ARG A 24 0.338 -4.699 8.398 1.00 0.00 N ATOM 293 CZ ARG A 24 -0.651 -4.835 9.295 1.00 0.00 C ATOM 294 NH1 ARG A 24 -1.625 -3.921 9.356 1.00 0.00 N ATOM 295 NH2 ARG A 24 -0.662 -5.885 10.125 1.00 0.00 N ATOM 0 H ARG A 24 2.444 -1.045 3.734 1.00 0.00 H new ATOM 0 HA ARG A 24 3.957 -2.716 5.510 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.797 -1.650 6.052 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.002 -2.671 4.869 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.738 -4.709 6.097 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.606 -3.720 7.254 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.472 -2.642 7.961 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.411 -3.583 6.775 1.00 0.00 H new ATOM 0 HE ARG A 24 1.063 -5.417 8.385 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.615 -3.122 8.722 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.378 -4.022 10.037 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.081 -6.582 10.076 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.414 -5.988 10.807 1.00 0.00 H new ATOM 306 N ASN A 25 4.486 -4.397 3.589 1.00 0.00 N ATOM 307 CA ASN A 25 4.890 -5.599 2.857 1.00 0.00 C ATOM 308 C ASN A 25 3.750 -6.251 2.067 1.00 0.00 C ATOM 309 O ASN A 25 3.136 -7.206 2.537 1.00 0.00 O ATOM 310 CB ASN A 25 5.546 -6.592 3.826 1.00 0.00 C ATOM 311 CG ASN A 25 5.986 -7.877 3.125 1.00 0.00 C ATOM 312 OD1 ASN A 25 5.621 -8.973 3.534 1.00 0.00 O ATOM 313 ND2 ASN A 25 6.792 -7.764 2.073 1.00 0.00 N ATOM 0 H ASN A 25 5.294 -3.828 3.840 1.00 0.00 H new ATOM 0 HA ASN A 25 5.615 -5.291 2.103 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.410 -6.122 4.296 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.844 -6.837 4.623 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.119 -8.600 1.589 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.083 -6.841 1.750 1.00 0.00 H new ATOM 319 N GLY A 26 3.471 -5.724 0.873 1.00 0.00 N ATOM 320 CA GLY A 26 2.403 -6.213 0.014 1.00 0.00 C ATOM 321 C GLY A 26 1.252 -5.214 -0.083 1.00 0.00 C ATOM 322 O GLY A 26 0.544 -5.216 -1.090 1.00 0.00 O ATOM 0 H GLY A 26 3.988 -4.939 0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.799 -6.409 -0.982 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.030 -7.161 0.401 1.00 0.00 H new ATOM 326 N PHE A 27 1.048 -4.380 0.948 1.00 0.00 N ATOM 327 CA PHE A 27 -0.132 -3.528 1.074 1.00 0.00 C ATOM 328 C PHE A 27 0.255 -2.090 1.418 1.00 0.00 C ATOM 329 O PHE A 27 1.195 -1.871 2.172 1.00 0.00 O ATOM 330 CB PHE A 27 -1.062 -4.117 2.138 1.00 0.00 C ATOM 331 CG PHE A 27 -1.338 -5.593 1.932 1.00 0.00 C ATOM 332 CD1 PHE A 27 -2.212 -5.998 0.906 1.00 0.00 C ATOM 333 CD2 PHE A 27 -0.537 -6.551 2.584 1.00 0.00 C ATOM 334 CE1 PHE A 27 -2.309 -7.358 0.558 1.00 0.00 C ATOM 335 CE2 PHE A 27 -0.620 -7.906 2.223 1.00 0.00 C ATOM 336 CZ PHE A 27 -1.514 -8.311 1.217 1.00 0.00 C ATOM 0 H PHE A 27 1.706 -4.281 1.721 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.653 -3.497 0.117 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.618 -3.970 3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.006 -3.572 2.130 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.809 -5.264 0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.143 -6.243 3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.995 -7.669 -0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.003 -8.636 2.718 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.590 -9.355 0.950 1.00 0.00 H new ATOM 345 N CYS A 28 -0.448 -1.104 0.863 1.00 0.00 N ATOM 346 CA CYS A 28 -0.112 0.312 0.996 1.00 0.00 C ATOM 347 C CYS A 28 -0.455 0.843 2.388 1.00 0.00 C ATOM 348 O CYS A 28 -1.631 0.920 2.743 1.00 0.00 O ATOM 349 CB CYS A 28 -0.860 1.109 -0.079 1.00 0.00 C ATOM 350 SG CYS A 28 -0.829 2.908 0.109 1.00 0.00 S ATOM 0 H CYS A 28 -1.281 -1.270 0.299 1.00 0.00 H new ATOM 0 HA CYS A 28 0.963 0.428 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.437 0.857 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.900 0.782 -0.089 1.00 0.00 H new ATOM 354 N ALA A 29 0.547 1.250 3.175 1.00 0.00 N ATOM 355 CA ALA A 29 0.325 1.782 4.515 1.00 0.00 C ATOM 356 C ALA A 29 -0.100 3.257 4.462 1.00 0.00 C ATOM 357 O ALA A 29 0.498 4.102 5.126 1.00 0.00 O ATOM 358 CB ALA A 29 1.599 1.597 5.348 1.00 0.00 C ATOM 0 H ALA A 29 1.528 1.218 2.899 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.490 1.234 4.988 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.439 1.993 6.351 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.842 0.536 5.411 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.424 2.130 4.875 1.00 0.00 H new ATOM 364 N CYS A 30 -1.125 3.578 3.667 1.00 0.00 N ATOM 365 CA CYS A 30 -1.630 4.945 3.553 1.00 0.00 C ATOM 366 C CYS A 30 -2.126 5.451 4.907 1.00 0.00 C ATOM 367 O CYS A 30 -2.736 4.703 5.668 1.00 0.00 O ATOM 368 CB CYS A 30 -2.774 5.014 2.542 1.00 0.00 C ATOM 369 SG CYS A 30 -3.562 6.640 2.406 1.00 0.00 S ATOM 0 H CYS A 30 -1.624 2.901 3.089 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.809 5.576 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.393 4.726 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.531 4.280 2.818 1.00 0.00 H new