USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 5 THR OG1 : rot -110:sc= -1 USER MOD Single : A 8 LYS NZ :NH3+ 155:sc= -0.0558 (180deg=-0.435) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.444 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -57:sc= 0.154 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 23 GLN : amide:sc= 0.412 X(o=0.41,f=-0.0037) USER MOD Single : A 27 ASN : amide:sc= -0.125 X(o=-0.13,f=-0.53) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.853 USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 11.736 4.669 -5.813 1.00 24.24 N ATOM 31 CA ASP A 3 11.952 3.789 -6.957 1.00 11.31 C ATOM 32 C ASP A 3 11.868 2.325 -6.538 1.00 24.10 C ATOM 33 O ASP A 3 12.841 1.574 -6.616 1.00 2.03 O ATOM 34 CB ASP A 3 13.313 4.072 -7.596 1.00 13.30 C ATOM 35 CG ASP A 3 14.449 3.993 -6.595 1.00 21.22 C ATOM 36 OD1 ASP A 3 15.110 2.934 -6.530 1.00 14.52 O ATOM 37 OD2 ASP A 3 14.680 4.990 -5.880 1.00 50.24 O ATOM 0 HA ASP A 3 11.168 3.985 -7.689 1.00 11.31 H new ATOM 0 HB2 ASP A 3 13.490 3.357 -8.399 1.00 13.30 H new ATOM 0 HB3 ASP A 3 13.300 5.063 -8.049 1.00 13.30 H new ATOM 41 N PRO A 4 10.677 1.907 -6.082 1.00 70.04 N ATOM 42 CA PRO A 4 10.437 0.528 -5.642 1.00 32.43 C ATOM 43 C PRO A 4 10.451 -0.461 -6.802 1.00 22.33 C ATOM 44 O PRO A 4 10.563 -1.670 -6.598 1.00 42.03 O ATOM 45 CB PRO A 4 9.044 0.596 -5.012 1.00 41.21 C ATOM 46 CG PRO A 4 8.382 1.753 -5.678 1.00 70.10 C ATOM 47 CD PRO A 4 9.474 2.746 -5.963 1.00 14.33 C ATOM 0 HA PRO A 4 11.211 0.176 -4.960 1.00 32.43 H new ATOM 0 HB2 PRO A 4 8.489 -0.327 -5.179 1.00 41.21 H new ATOM 0 HB3 PRO A 4 9.104 0.742 -3.933 1.00 41.21 H new ATOM 0 HG2 PRO A 4 7.887 1.443 -6.598 1.00 70.10 H new ATOM 0 HG3 PRO A 4 7.617 2.188 -5.035 1.00 70.10 H new ATOM 0 HD2 PRO A 4 9.281 3.303 -6.880 1.00 14.33 H new ATOM 0 HD3 PRO A 4 9.572 3.477 -5.160 1.00 14.33 H new ATOM 55 N THR A 5 10.337 0.060 -8.019 1.00 43.24 N ATOM 56 CA THR A 5 10.335 -0.779 -9.213 1.00 35.45 C ATOM 57 C THR A 5 11.644 -1.549 -9.344 1.00 1.24 C ATOM 58 O THR A 5 11.692 -2.609 -9.969 1.00 54.10 O ATOM 59 CB THR A 5 10.114 0.059 -10.486 1.00 53.21 C ATOM 60 OG1 THR A 5 9.840 1.419 -10.136 1.00 64.41 O ATOM 61 CG2 THR A 5 8.964 -0.501 -11.308 1.00 42.25 C ATOM 0 H THR A 5 10.245 1.059 -8.205 1.00 43.24 H new ATOM 0 HA THR A 5 9.511 -1.485 -9.105 1.00 35.45 H new ATOM 0 HB THR A 5 11.023 0.016 -11.086 1.00 53.21 H new ATOM 0 HG1 THR A 5 8.903 1.625 -10.334 1.00 64.41 H new ATOM 0 HG21 THR A 5 8.826 0.107 -12.202 1.00 42.25 H new ATOM 0 HG22 THR A 5 9.190 -1.527 -11.598 1.00 42.25 H new ATOM 0 HG23 THR A 5 8.050 -0.485 -10.714 1.00 42.25 H new ATOM 69 N CYS A 6 12.705 -1.010 -8.752 1.00 22.14 N ATOM 70 CA CYS A 6 14.015 -1.647 -8.804 1.00 32.23 C ATOM 71 C CYS A 6 13.955 -3.060 -8.232 1.00 51.15 C ATOM 72 O CYS A 6 13.348 -3.294 -7.187 1.00 40.23 O ATOM 73 CB CYS A 6 15.040 -0.814 -8.030 1.00 61.04 C ATOM 74 SG CYS A 6 16.531 -0.392 -8.990 1.00 3.24 S ATOM 0 H CYS A 6 12.683 -0.134 -8.231 1.00 22.14 H new ATOM 0 HA CYS A 6 14.321 -1.710 -9.848 1.00 32.23 H new ATOM 0 HB2 CYS A 6 14.564 0.107 -7.694 1.00 61.04 H new ATOM 0 HB3 CYS A 6 15.339 -1.363 -7.137 1.00 61.04 H new ATOM 79 N GLY A 7 14.591 -4.002 -8.924 1.00 23.44 N ATOM 80 CA GLY A 7 14.599 -5.379 -8.470 1.00 44.20 C ATOM 81 C GLY A 7 13.319 -6.113 -8.824 1.00 75.55 C ATOM 82 O GLY A 7 13.124 -7.261 -8.424 1.00 0.53 O ATOM 0 H GLY A 7 15.101 -3.834 -9.791 1.00 23.44 H new ATOM 0 HA2 GLY A 7 15.448 -5.900 -8.913 1.00 44.20 H new ATOM 0 HA3 GLY A 7 14.740 -5.402 -7.389 1.00 44.20 H new ATOM 86 N LYS A 8 12.448 -5.451 -9.576 1.00 70.31 N ATOM 87 CA LYS A 8 11.182 -6.046 -9.985 1.00 12.51 C ATOM 88 C LYS A 8 11.340 -6.821 -11.289 1.00 55.11 C ATOM 89 O LYS A 8 11.760 -6.282 -12.313 1.00 15.55 O ATOM 90 CB LYS A 8 10.115 -4.961 -10.151 1.00 11.23 C ATOM 91 CG LYS A 8 8.755 -5.503 -10.559 1.00 31.53 C ATOM 92 CD LYS A 8 8.230 -4.811 -11.805 1.00 74.15 C ATOM 93 CE LYS A 8 6.716 -4.674 -11.771 1.00 62.04 C ATOM 94 NZ LYS A 8 6.268 -3.742 -10.699 1.00 11.04 N ATOM 0 H LYS A 8 12.596 -4.500 -9.915 1.00 70.31 H new ATOM 0 HA LYS A 8 10.868 -6.741 -9.206 1.00 12.51 H new ATOM 0 HB2 LYS A 8 10.013 -4.417 -9.212 1.00 11.23 H new ATOM 0 HB3 LYS A 8 10.451 -4.244 -10.900 1.00 11.23 H new ATOM 0 HG2 LYS A 8 8.829 -6.575 -10.741 1.00 31.53 H new ATOM 0 HG3 LYS A 8 8.048 -5.367 -9.741 1.00 31.53 H new ATOM 0 HD2 LYS A 8 8.684 -3.824 -11.893 1.00 74.15 H new ATOM 0 HD3 LYS A 8 8.525 -5.377 -12.688 1.00 74.15 H new ATOM 0 HE2 LYS A 8 6.362 -4.314 -12.737 1.00 62.04 H new ATOM 0 HE3 LYS A 8 6.266 -5.654 -11.612 1.00 62.04 H new ATOM 0 HZ1 LYS A 8 5.340 -3.344 -10.950 1.00 11.04 H new ATOM 0 HZ2 LYS A 8 6.192 -4.259 -9.800 1.00 11.04 H new ATOM 0 HZ3 LYS A 8 6.959 -2.971 -10.598 1.00 11.04 H new ATOM 108 N PRO A 9 10.998 -8.118 -11.252 1.00 64.34 N ATOM 109 CA PRO A 9 11.092 -8.994 -12.423 1.00 64.20 C ATOM 110 C PRO A 9 10.058 -8.650 -13.489 1.00 65.23 C ATOM 111 O PRO A 9 8.913 -8.326 -13.177 1.00 64.02 O ATOM 112 CB PRO A 9 10.822 -10.387 -11.847 1.00 32.53 C ATOM 113 CG PRO A 9 10.011 -10.138 -10.622 1.00 4.43 C ATOM 114 CD PRO A 9 10.491 -8.828 -10.065 1.00 21.40 C ATOM 0 HA PRO A 9 12.057 -8.904 -12.923 1.00 64.20 H new ATOM 0 HB2 PRO A 9 10.283 -11.012 -12.559 1.00 32.53 H new ATOM 0 HB3 PRO A 9 11.751 -10.904 -11.608 1.00 32.53 H new ATOM 0 HG2 PRO A 9 8.948 -10.094 -10.860 1.00 4.43 H new ATOM 0 HG3 PRO A 9 10.143 -10.941 -9.897 1.00 4.43 H new ATOM 0 HD2 PRO A 9 9.684 -8.277 -9.581 1.00 21.40 H new ATOM 0 HD3 PRO A 9 11.272 -8.971 -9.318 1.00 21.40 H new ATOM 122 N CYS A 10 10.471 -8.721 -14.752 1.00 52.54 N ATOM 123 CA CYS A 10 9.581 -8.418 -15.865 1.00 64.00 C ATOM 124 C CYS A 10 10.183 -8.889 -17.187 1.00 4.14 C ATOM 125 O CYS A 10 11.325 -9.346 -17.232 1.00 43.30 O ATOM 126 CB CYS A 10 9.301 -6.915 -15.926 1.00 23.12 C ATOM 127 SG CYS A 10 10.799 -5.879 -15.917 1.00 34.13 S ATOM 0 H CYS A 10 11.416 -8.986 -15.028 1.00 52.54 H new ATOM 0 HA CYS A 10 8.643 -8.949 -15.703 1.00 64.00 H new ATOM 0 HB2 CYS A 10 8.728 -6.699 -16.828 1.00 23.12 H new ATOM 0 HB3 CYS A 10 8.675 -6.638 -15.077 1.00 23.12 H new ATOM 132 N ASN A 11 9.407 -8.771 -18.259 1.00 10.12 N ATOM 133 CA ASN A 11 9.864 -9.184 -19.581 1.00 25.11 C ATOM 134 C ASN A 11 9.651 -8.070 -20.603 1.00 53.32 C ATOM 135 O ASN A 11 9.996 -8.214 -21.776 1.00 63.23 O ATOM 136 CB ASN A 11 9.125 -10.448 -20.027 1.00 14.54 C ATOM 137 CG ASN A 11 9.668 -11.700 -19.365 1.00 32.12 C ATOM 138 OD1 ASN A 11 10.467 -12.428 -19.953 1.00 3.43 O ATOM 139 ND2 ASN A 11 9.235 -11.953 -18.135 1.00 41.32 N ATOM 0 H ASN A 11 8.460 -8.393 -18.239 1.00 10.12 H new ATOM 0 HA ASN A 11 10.931 -9.397 -19.519 1.00 25.11 H new ATOM 0 HB2 ASN A 11 8.065 -10.347 -19.793 1.00 14.54 H new ATOM 0 HB3 ASN A 11 9.204 -10.549 -21.109 1.00 14.54 H new ATOM 0 HD21 ASN A 11 9.566 -12.780 -17.638 1.00 41.32 H new ATOM 0 HD22 ASN A 11 8.572 -11.320 -17.687 1.00 41.32 H new ATOM 146 N THR A 12 9.080 -6.960 -20.148 1.00 33.45 N ATOM 147 CA THR A 12 8.821 -5.820 -21.021 1.00 52.42 C ATOM 148 C THR A 12 9.106 -4.505 -20.306 1.00 2.44 C ATOM 149 O THR A 12 9.243 -4.468 -19.085 1.00 64.04 O ATOM 150 CB THR A 12 7.364 -5.817 -21.520 1.00 32.32 C ATOM 151 OG1 THR A 12 7.049 -4.545 -22.100 1.00 42.12 O ATOM 152 CG2 THR A 12 6.400 -6.113 -20.381 1.00 32.34 C ATOM 0 H THR A 12 8.788 -6.825 -19.180 1.00 33.45 H new ATOM 0 HA THR A 12 9.490 -5.916 -21.876 1.00 52.42 H new ATOM 0 HB THR A 12 7.260 -6.597 -22.274 1.00 32.32 H new ATOM 0 HG1 THR A 12 6.122 -4.551 -22.417 1.00 42.12 H new ATOM 0 HG21 THR A 12 5.377 -6.105 -20.758 1.00 32.34 H new ATOM 0 HG22 THR A 12 6.624 -7.093 -19.960 1.00 32.34 H new ATOM 0 HG23 THR A 12 6.507 -5.353 -19.607 1.00 32.34 H new ATOM 160 N MET A 13 9.191 -3.425 -21.077 1.00 44.12 N ATOM 161 CA MET A 13 9.457 -2.105 -20.516 1.00 43.10 C ATOM 162 C MET A 13 8.163 -1.438 -20.062 1.00 72.32 C ATOM 163 O MET A 13 8.059 -0.211 -20.047 1.00 61.33 O ATOM 164 CB MET A 13 10.165 -1.223 -21.547 1.00 40.13 C ATOM 165 CG MET A 13 11.331 -1.912 -22.239 1.00 12.44 C ATOM 166 SD MET A 13 11.066 -2.116 -24.011 1.00 12.23 S ATOM 167 CE MET A 13 12.085 -0.793 -24.658 1.00 74.34 C ATOM 0 H MET A 13 9.080 -3.438 -22.091 1.00 44.12 H new ATOM 0 HA MET A 13 10.105 -2.229 -19.649 1.00 43.10 H new ATOM 0 HB2 MET A 13 9.443 -0.906 -22.299 1.00 40.13 H new ATOM 0 HB3 MET A 13 10.528 -0.321 -21.054 1.00 40.13 H new ATOM 0 HG2 MET A 13 12.239 -1.332 -22.076 1.00 12.44 H new ATOM 0 HG3 MET A 13 11.492 -2.890 -21.785 1.00 12.44 H new ATOM 0 HE1 MET A 13 12.027 -0.788 -25.746 1.00 74.34 H new ATOM 0 HE2 MET A 13 11.730 0.162 -24.271 1.00 74.34 H new ATOM 0 HE3 MET A 13 13.119 -0.947 -24.351 1.00 74.34 H new ATOM 177 N ASP A 14 7.182 -2.251 -19.691 1.00 0.12 N ATOM 178 CA ASP A 14 5.894 -1.739 -19.235 1.00 22.42 C ATOM 179 C ASP A 14 5.710 -1.986 -17.741 1.00 24.14 C ATOM 180 O ASP A 14 4.896 -1.333 -17.089 1.00 63.22 O ATOM 181 CB ASP A 14 4.754 -2.391 -20.018 1.00 14.10 C ATOM 182 CG ASP A 14 3.665 -1.403 -20.387 1.00 62.14 C ATOM 183 OD1 ASP A 14 4.002 -0.255 -20.743 1.00 50.24 O ATOM 184 OD2 ASP A 14 2.476 -1.779 -20.320 1.00 60.41 O ATOM 0 H ASP A 14 7.253 -3.269 -19.697 1.00 0.12 H new ATOM 0 HA ASP A 14 5.875 -0.664 -19.412 1.00 22.42 H new ATOM 0 HB2 ASP A 14 5.153 -2.843 -20.926 1.00 14.10 H new ATOM 0 HB3 ASP A 14 4.323 -3.197 -19.423 1.00 14.10 H new ATOM 189 N ASP A 15 6.472 -2.935 -17.205 1.00 4.33 N ATOM 190 CA ASP A 15 6.391 -3.269 -15.788 1.00 34.30 C ATOM 191 C ASP A 15 7.363 -2.420 -14.974 1.00 71.53 C ATOM 192 O ASP A 15 7.655 -2.728 -13.817 1.00 3.42 O ATOM 193 CB ASP A 15 6.690 -4.754 -15.575 1.00 43.40 C ATOM 194 CG ASP A 15 5.506 -5.637 -15.922 1.00 72.45 C ATOM 195 OD1 ASP A 15 5.240 -6.596 -15.168 1.00 41.01 O ATOM 196 OD2 ASP A 15 4.847 -5.369 -16.948 1.00 32.44 O ATOM 0 H ASP A 15 7.151 -3.485 -17.730 1.00 4.33 H new ATOM 0 HA ASP A 15 5.378 -3.058 -15.447 1.00 34.30 H new ATOM 0 HB2 ASP A 15 7.546 -5.041 -16.186 1.00 43.40 H new ATOM 0 HB3 ASP A 15 6.971 -4.920 -14.535 1.00 43.40 H new ATOM 201 N CYS A 16 7.865 -1.354 -15.586 1.00 22.44 N ATOM 202 CA CYS A 16 8.807 -0.460 -14.921 1.00 12.54 C ATOM 203 C CYS A 16 8.584 0.986 -15.353 1.00 64.04 C ATOM 204 O CYS A 16 9.457 1.837 -15.183 1.00 34.23 O ATOM 205 CB CYS A 16 10.246 -0.882 -15.228 1.00 10.13 C ATOM 206 SG CYS A 16 10.599 -2.634 -14.878 1.00 13.23 S ATOM 0 H CYS A 16 7.635 -1.087 -16.543 1.00 22.44 H new ATOM 0 HA CYS A 16 8.637 -0.528 -13.846 1.00 12.54 H new ATOM 0 HB2 CYS A 16 10.455 -0.684 -16.279 1.00 10.13 H new ATOM 0 HB3 CYS A 16 10.927 -0.262 -14.645 1.00 10.13 H new ATOM 212 N SER A 17 7.410 1.255 -15.914 1.00 11.12 N ATOM 213 CA SER A 17 7.072 2.599 -16.374 1.00 54.13 C ATOM 214 C SER A 17 6.449 3.418 -15.250 1.00 11.40 C ATOM 215 O SER A 17 5.455 4.114 -15.451 1.00 64.31 O ATOM 216 CB SER A 17 6.110 2.525 -17.562 1.00 24.43 C ATOM 217 OG SER A 17 6.026 3.775 -18.225 1.00 5.13 O ATOM 0 H SER A 17 6.677 0.562 -16.061 1.00 11.12 H new ATOM 0 HA SER A 17 7.992 3.091 -16.689 1.00 54.13 H new ATOM 0 HB2 SER A 17 6.448 1.760 -18.261 1.00 24.43 H new ATOM 0 HB3 SER A 17 5.121 2.226 -17.216 1.00 24.43 H new ATOM 0 HG SER A 17 5.742 4.464 -17.589 1.00 5.13 H new ATOM 223 N ASN A 18 7.042 3.329 -14.063 1.00 54.14 N ATOM 224 CA ASN A 18 6.546 4.063 -12.904 1.00 11.33 C ATOM 225 C ASN A 18 7.700 4.598 -12.063 1.00 32.31 C ATOM 226 O ASN A 18 7.695 5.756 -11.649 1.00 23.42 O ATOM 227 CB ASN A 18 5.652 3.160 -12.049 1.00 21.33 C ATOM 228 CG ASN A 18 4.742 3.953 -11.130 1.00 33.42 C ATOM 229 OD1 ASN A 18 3.872 4.694 -11.587 1.00 12.54 O ATOM 230 ND2 ASN A 18 4.940 3.799 -9.825 1.00 11.10 N ATOM 0 H ASN A 18 7.866 2.756 -13.879 1.00 54.14 H new ATOM 0 HA ASN A 18 5.961 4.909 -13.264 1.00 11.33 H new ATOM 0 HB2 ASN A 18 5.047 2.530 -12.701 1.00 21.33 H new ATOM 0 HB3 ASN A 18 6.276 2.495 -11.453 1.00 21.33 H new ATOM 0 HD21 ASN A 18 4.359 4.306 -9.158 1.00 11.10 H new ATOM 0 HD22 ASN A 18 5.673 3.174 -9.491 1.00 11.10 H new ATOM 237 N GLY A 19 8.690 3.746 -11.815 1.00 60.42 N ATOM 238 CA GLY A 19 9.838 4.151 -11.026 1.00 75.53 C ATOM 239 C GLY A 19 10.456 5.444 -11.522 1.00 2.42 C ATOM 240 O GLY A 19 10.418 5.738 -12.717 1.00 22.03 O ATOM 0 H GLY A 19 8.717 2.782 -12.147 1.00 60.42 H new ATOM 0 HA2 GLY A 19 9.536 4.272 -9.986 1.00 75.53 H new ATOM 0 HA3 GLY A 19 10.588 3.361 -11.050 1.00 75.53 H new ATOM 244 N TRP A 20 11.022 6.217 -10.603 1.00 43.12 N ATOM 245 CA TRP A 20 11.649 7.488 -10.955 1.00 1.20 C ATOM 246 C TRP A 20 13.094 7.278 -11.392 1.00 72.43 C ATOM 247 O TRP A 20 13.613 8.016 -12.230 1.00 13.20 O ATOM 248 CB TRP A 20 11.596 8.450 -9.768 1.00 53.41 C ATOM 249 CG TRP A 20 12.418 7.999 -8.599 1.00 45.33 C ATOM 250 CD1 TRP A 20 11.995 7.248 -7.540 1.00 42.45 C ATOM 251 CD2 TRP A 20 13.805 8.272 -8.370 1.00 3.41 C ATOM 252 NE1 TRP A 20 13.034 7.036 -6.667 1.00 22.03 N ATOM 253 CE2 TRP A 20 14.156 7.654 -7.154 1.00 50.01 C ATOM 254 CE3 TRP A 20 14.784 8.976 -9.075 1.00 60.23 C ATOM 255 CZ2 TRP A 20 15.444 7.721 -6.629 1.00 73.43 C ATOM 256 CZ3 TRP A 20 16.062 9.042 -8.553 1.00 71.35 C ATOM 257 CH2 TRP A 20 16.383 8.417 -7.340 1.00 4.44 C ATOM 0 H TRP A 20 11.060 5.988 -9.610 1.00 43.12 H new ATOM 0 HA TRP A 20 11.097 7.920 -11.789 1.00 1.20 H new ATOM 0 HB2 TRP A 20 11.943 9.432 -10.090 1.00 53.41 H new ATOM 0 HB3 TRP A 20 10.560 8.567 -9.451 1.00 53.41 H new ATOM 0 HD1 TRP A 20 10.990 6.875 -7.408 1.00 42.45 H new ATOM 0 HE1 TRP A 20 12.979 6.505 -5.798 1.00 22.03 H new ATOM 0 HE3 TRP A 20 14.547 9.460 -10.011 1.00 60.23 H new ATOM 0 HZ2 TRP A 20 15.693 7.241 -5.694 1.00 73.43 H new ATOM 0 HZ3 TRP A 20 16.827 9.585 -9.089 1.00 71.35 H new ATOM 0 HH2 TRP A 20 17.391 8.486 -6.959 1.00 4.44 H new ATOM 268 N PHE A 21 13.741 6.269 -10.820 1.00 61.34 N ATOM 269 CA PHE A 21 15.128 5.964 -11.150 1.00 45.13 C ATOM 270 C PHE A 21 15.220 4.690 -11.987 1.00 75.22 C ATOM 271 O PHE A 21 15.738 4.703 -13.104 1.00 30.32 O ATOM 272 CB PHE A 21 15.958 5.811 -9.873 1.00 64.02 C ATOM 273 CG PHE A 21 17.431 6.012 -10.089 1.00 15.34 C ATOM 274 CD1 PHE A 21 18.320 4.967 -9.902 1.00 65.50 C ATOM 275 CD2 PHE A 21 17.926 7.248 -10.473 1.00 42.51 C ATOM 276 CE1 PHE A 21 19.677 5.148 -10.100 1.00 11.24 C ATOM 277 CE2 PHE A 21 19.280 7.435 -10.673 1.00 53.44 C ATOM 278 CZ PHE A 21 20.156 6.385 -10.484 1.00 71.43 C ATOM 0 H PHE A 21 13.327 5.648 -10.125 1.00 61.34 H new ATOM 0 HA PHE A 21 15.527 6.792 -11.736 1.00 45.13 H new ATOM 0 HB2 PHE A 21 15.606 6.529 -9.132 1.00 64.02 H new ATOM 0 HB3 PHE A 21 15.792 4.817 -9.458 1.00 64.02 H new ATOM 0 HD1 PHE A 21 17.950 3.999 -9.598 1.00 65.50 H new ATOM 0 HD2 PHE A 21 17.246 8.074 -10.618 1.00 42.51 H new ATOM 0 HE1 PHE A 21 20.360 4.324 -9.955 1.00 11.24 H new ATOM 0 HE2 PHE A 21 19.653 8.402 -10.977 1.00 53.44 H new ATOM 0 HZ PHE A 21 21.215 6.531 -10.636 1.00 71.43 H new ATOM 288 N CYS A 22 14.717 3.591 -11.436 1.00 10.33 N ATOM 289 CA CYS A 22 14.742 2.307 -12.128 1.00 44.21 C ATOM 290 C CYS A 22 13.532 2.160 -13.045 1.00 2.22 C ATOM 291 O CYS A 22 12.701 1.271 -12.855 1.00 60.03 O ATOM 292 CB CYS A 22 14.772 1.160 -11.117 1.00 70.15 C ATOM 293 SG CYS A 22 15.970 1.391 -9.765 1.00 30.44 S ATOM 0 H CYS A 22 14.287 3.563 -10.512 1.00 10.33 H new ATOM 0 HA CYS A 22 15.645 2.268 -12.738 1.00 44.21 H new ATOM 0 HB2 CYS A 22 13.776 1.041 -10.689 1.00 70.15 H new ATOM 0 HB3 CYS A 22 15.007 0.234 -11.642 1.00 70.15 H new ATOM 299 N GLN A 23 13.439 3.038 -14.039 1.00 2.11 N ATOM 300 CA GLN A 23 12.330 3.006 -14.986 1.00 52.54 C ATOM 301 C GLN A 23 12.661 2.118 -16.181 1.00 0.03 C ATOM 302 O GLN A 23 12.340 2.453 -17.321 1.00 52.42 O ATOM 303 CB GLN A 23 11.996 4.420 -15.462 1.00 70.43 C ATOM 304 CG GLN A 23 10.546 4.595 -15.881 1.00 2.10 C ATOM 305 CD GLN A 23 10.194 6.039 -16.180 1.00 72.25 C ATOM 306 OE1 GLN A 23 9.661 6.354 -17.244 1.00 41.04 O ATOM 307 NE2 GLN A 23 10.492 6.928 -15.239 1.00 60.40 N ATOM 0 H GLN A 23 14.118 3.780 -14.209 1.00 2.11 H new ATOM 0 HA GLN A 23 11.462 2.589 -14.476 1.00 52.54 H new ATOM 0 HB2 GLN A 23 12.222 5.126 -14.663 1.00 70.43 H new ATOM 0 HB3 GLN A 23 12.641 4.673 -16.303 1.00 70.43 H new ATOM 0 HG2 GLN A 23 10.352 3.987 -16.765 1.00 2.10 H new ATOM 0 HG3 GLN A 23 9.896 4.223 -15.089 1.00 2.10 H new ATOM 0 HE21 GLN A 23 10.934 6.624 -14.371 1.00 60.40 H new ATOM 0 HE22 GLN A 23 10.279 7.915 -15.384 1.00 60.40 H new ATOM 316 N ALA A 24 13.304 0.986 -15.913 1.00 14.55 N ATOM 317 CA ALA A 24 13.676 0.050 -16.966 1.00 22.34 C ATOM 318 C ALA A 24 13.477 -1.392 -16.514 1.00 3.43 C ATOM 319 O ALA A 24 13.513 -1.691 -15.321 1.00 31.24 O ATOM 320 CB ALA A 24 15.121 0.278 -17.388 1.00 13.33 C ATOM 0 H ALA A 24 13.578 0.695 -14.975 1.00 14.55 H new ATOM 0 HA ALA A 24 13.026 0.228 -17.823 1.00 22.34 H new ATOM 0 HB1 ALA A 24 15.386 -0.428 -18.175 1.00 13.33 H new ATOM 0 HB2 ALA A 24 15.235 1.296 -17.760 1.00 13.33 H new ATOM 0 HB3 ALA A 24 15.778 0.129 -16.531 1.00 13.33 H new ATOM 326 N CYS A 25 13.262 -2.283 -17.476 1.00 42.44 N ATOM 327 CA CYS A 25 13.055 -3.696 -17.179 1.00 14.11 C ATOM 328 C CYS A 25 14.389 -4.424 -17.041 1.00 11.32 C ATOM 329 O CYS A 25 14.478 -5.455 -16.373 1.00 73.52 O ATOM 330 CB CYS A 25 12.215 -4.352 -18.276 1.00 13.54 C ATOM 331 SG CYS A 25 11.623 -6.024 -17.859 1.00 43.01 S ATOM 0 H CYS A 25 13.227 -2.052 -18.469 1.00 42.44 H new ATOM 0 HA CYS A 25 12.522 -3.768 -16.231 1.00 14.11 H new ATOM 0 HB2 CYS A 25 11.356 -3.717 -18.490 1.00 13.54 H new ATOM 0 HB3 CYS A 25 12.807 -4.405 -19.190 1.00 13.54 H new ATOM 337 N TRP A 26 15.421 -3.881 -17.675 1.00 41.43 N ATOM 338 CA TRP A 26 16.750 -4.479 -17.622 1.00 71.44 C ATOM 339 C TRP A 26 16.717 -5.922 -18.115 1.00 64.43 C ATOM 340 O TRP A 26 16.434 -6.842 -17.350 1.00 42.11 O ATOM 341 CB TRP A 26 17.301 -4.427 -16.196 1.00 41.43 C ATOM 342 CG TRP A 26 18.007 -3.144 -15.879 1.00 14.50 C ATOM 343 CD1 TRP A 26 17.499 -1.882 -15.980 1.00 3.13 C ATOM 344 CD2 TRP A 26 19.352 -3.001 -15.410 1.00 22.43 C ATOM 345 NE1 TRP A 26 18.447 -0.961 -15.603 1.00 63.43 N ATOM 346 CE2 TRP A 26 19.592 -1.622 -15.248 1.00 61.25 C ATOM 347 CE3 TRP A 26 20.377 -3.903 -15.108 1.00 23.13 C ATOM 348 CZ2 TRP A 26 20.814 -1.128 -14.800 1.00 30.44 C ATOM 349 CZ3 TRP A 26 21.589 -3.410 -14.664 1.00 24.31 C ATOM 350 CH2 TRP A 26 21.799 -2.033 -14.513 1.00 2.04 C ATOM 0 H TRP A 26 15.364 -3.028 -18.232 1.00 41.43 H new ATOM 0 HA TRP A 26 17.405 -3.905 -18.277 1.00 71.44 H new ATOM 0 HB2 TRP A 26 16.481 -4.566 -15.492 1.00 41.43 H new ATOM 0 HB3 TRP A 26 17.990 -5.259 -16.050 1.00 41.43 H new ATOM 0 HD1 TRP A 26 16.498 -1.642 -16.308 1.00 3.13 H new ATOM 0 HE1 TRP A 26 18.318 0.051 -15.590 1.00 63.43 H new ATOM 0 HE3 TRP A 26 20.224 -4.966 -15.220 1.00 23.13 H new ATOM 0 HZ2 TRP A 26 20.979 -0.067 -14.683 1.00 30.44 H new ATOM 0 HZ3 TRP A 26 22.388 -4.098 -14.429 1.00 24.31 H new ATOM 0 HH2 TRP A 26 22.757 -1.679 -14.163 1.00 2.04 H new ATOM 361 N ASN A 27 17.011 -6.111 -19.399 1.00 72.11 N ATOM 362 CA ASN A 27 17.015 -7.444 -19.993 1.00 20.24 C ATOM 363 C ASN A 27 18.246 -8.231 -19.553 1.00 4.33 C ATOM 364 O ASN A 27 18.389 -9.410 -19.880 1.00 74.42 O ATOM 365 CB ASN A 27 16.979 -7.343 -21.519 1.00 20.44 C ATOM 366 CG ASN A 27 16.563 -8.645 -22.174 1.00 72.02 C ATOM 367 OD1 ASN A 27 17.384 -9.538 -22.382 1.00 51.33 O ATOM 368 ND2 ASN A 27 15.281 -8.759 -22.505 1.00 33.20 N ATOM 0 H ASN A 27 17.249 -5.359 -20.046 1.00 72.11 H new ATOM 0 HA ASN A 27 16.126 -7.972 -19.649 1.00 20.24 H new ATOM 0 HB2 ASN A 27 16.286 -6.554 -21.812 1.00 20.44 H new ATOM 0 HB3 ASN A 27 17.964 -7.054 -21.885 1.00 20.44 H new ATOM 0 HD21 ASN A 27 14.943 -9.612 -22.950 1.00 33.20 H new ATOM 0 HD22 ASN A 27 14.635 -7.993 -22.314 1.00 33.20 H new ATOM 375 N SER A 28 19.129 -7.573 -18.810 1.00 21.54 N ATOM 376 CA SER A 28 20.349 -8.211 -18.328 1.00 31.24 C ATOM 377 C SER A 28 20.021 -9.388 -17.416 1.00 42.13 C ATOM 378 O SER A 28 20.722 -10.401 -17.417 1.00 41.22 O ATOM 379 CB SER A 28 21.217 -7.198 -17.579 1.00 3.33 C ATOM 380 OG SER A 28 22.578 -7.594 -17.579 1.00 41.34 O ATOM 0 H SER A 28 19.023 -6.598 -18.528 1.00 21.54 H new ATOM 0 HA SER A 28 20.901 -8.584 -19.191 1.00 31.24 H new ATOM 0 HB2 SER A 28 21.120 -6.217 -18.044 1.00 3.33 H new ATOM 0 HB3 SER A 28 20.863 -7.100 -16.553 1.00 3.33 H new ATOM 0 HG SER A 28 23.112 -6.930 -17.096 1.00 41.34 H new ATOM 386 N ARG A 29 18.952 -9.249 -16.640 1.00 50.43 N ATOM 387 CA ARG A 29 18.532 -10.302 -15.722 1.00 4.34 C ATOM 388 C ARG A 29 17.013 -10.318 -15.574 1.00 24.02 C ATOM 389 O ARG A 29 16.474 -10.932 -14.652 1.00 60.22 O ATOM 390 CB ARG A 29 19.186 -10.105 -14.354 1.00 31.13 C ATOM 391 CG ARG A 29 19.146 -8.668 -13.860 1.00 32.34 C ATOM 392 CD ARG A 29 20.084 -8.457 -12.681 1.00 25.12 C ATOM 393 NE ARG A 29 19.840 -7.183 -12.009 1.00 61.05 N ATOM 394 CZ ARG A 29 20.392 -6.849 -10.848 1.00 31.25 C ATOM 395 NH1 ARG A 29 21.213 -7.688 -10.234 1.00 1.15 N ATOM 396 NH2 ARG A 29 20.121 -5.670 -10.301 1.00 74.13 N ATOM 0 H ARG A 29 18.361 -8.418 -16.628 1.00 50.43 H new ATOM 0 HA ARG A 29 18.851 -11.259 -16.135 1.00 4.34 H new ATOM 0 HB2 ARG A 29 18.686 -10.744 -13.626 1.00 31.13 H new ATOM 0 HB3 ARG A 29 20.224 -10.433 -14.407 1.00 31.13 H new ATOM 0 HG2 ARG A 29 19.423 -7.995 -14.672 1.00 32.34 H new ATOM 0 HG3 ARG A 29 18.128 -8.411 -13.567 1.00 32.34 H new ATOM 0 HD2 ARG A 29 19.960 -9.272 -11.968 1.00 25.12 H new ATOM 0 HD3 ARG A 29 21.117 -8.492 -13.028 1.00 25.12 H new ATOM 0 HE ARG A 29 19.212 -6.514 -12.455 1.00 61.05 H new ATOM 0 HH11 ARG A 29 21.423 -8.594 -10.653 1.00 1.15 H new ATOM 0 HH12 ARG A 29 21.635 -7.428 -9.343 1.00 1.15 H new ATOM 0 HH21 ARG A 29 19.490 -5.022 -10.772 1.00 74.13 H new ATOM 0 HH22 ARG A 29 20.544 -5.412 -9.409 1.00 74.13 H new ATOM 410 N LYS A 30 16.326 -9.641 -16.488 1.00 61.42 N ATOM 411 CA LYS A 30 14.870 -9.579 -16.462 1.00 72.03 C ATOM 412 C LYS A 30 14.379 -8.889 -15.193 1.00 34.43 C ATOM 413 O LYS A 30 13.194 -8.945 -14.862 1.00 34.00 O ATOM 414 CB LYS A 30 14.277 -10.986 -16.552 1.00 42.03 C ATOM 415 CG LYS A 30 14.368 -11.596 -17.940 1.00 21.11 C ATOM 416 CD LYS A 30 15.525 -12.574 -18.045 1.00 53.24 C ATOM 417 CE LYS A 30 15.395 -13.463 -19.273 1.00 65.30 C ATOM 418 NZ LYS A 30 16.703 -14.052 -19.672 1.00 51.01 N ATOM 0 H LYS A 30 16.755 -9.127 -17.257 1.00 61.42 H new ATOM 0 HA LYS A 30 14.540 -8.997 -17.323 1.00 72.03 H new ATOM 0 HB2 LYS A 30 14.793 -11.635 -15.844 1.00 42.03 H new ATOM 0 HB3 LYS A 30 13.231 -10.951 -16.248 1.00 42.03 H new ATOM 0 HG2 LYS A 30 13.435 -12.108 -18.175 1.00 21.11 H new ATOM 0 HG3 LYS A 30 14.492 -10.804 -18.679 1.00 21.11 H new ATOM 0 HD2 LYS A 30 16.465 -12.024 -18.091 1.00 53.24 H new ATOM 0 HD3 LYS A 30 15.562 -13.193 -17.149 1.00 53.24 H new ATOM 0 HE2 LYS A 30 14.684 -14.263 -19.068 1.00 65.30 H new ATOM 0 HE3 LYS A 30 14.991 -12.881 -20.101 1.00 65.30 H new ATOM 0 HZ1 LYS A 30 16.572 -14.651 -20.512 1.00 51.01 H new ATOM 0 HZ2 LYS A 30 17.375 -13.289 -19.892 1.00 51.01 H new ATOM 0 HZ3 LYS A 30 17.077 -14.628 -18.891 1.00 51.01 H new ATOM 432 N THR A 31 15.296 -8.236 -14.486 1.00 33.24 N ATOM 433 CA THR A 31 14.956 -7.535 -13.255 1.00 34.40 C ATOM 434 C THR A 31 15.171 -6.034 -13.399 1.00 31.45 C ATOM 435 O THR A 31 16.300 -5.571 -13.575 1.00 12.40 O ATOM 436 CB THR A 31 15.790 -8.049 -12.066 1.00 42.04 C ATOM 437 OG1 THR A 31 16.406 -9.299 -12.403 1.00 10.21 O ATOM 438 CG2 THR A 31 14.922 -8.224 -10.830 1.00 43.34 C ATOM 0 H THR A 31 16.281 -8.178 -14.746 1.00 33.24 H new ATOM 0 HA THR A 31 13.901 -7.731 -13.062 1.00 34.40 H new ATOM 0 HB THR A 31 16.561 -7.311 -11.847 1.00 42.04 H new ATOM 0 HG1 THR A 31 16.936 -9.618 -11.643 1.00 10.21 H new ATOM 0 HG21 THR A 31 15.534 -8.588 -10.004 1.00 43.34 H new ATOM 0 HG22 THR A 31 14.478 -7.266 -10.558 1.00 43.34 H new ATOM 0 HG23 THR A 31 14.131 -8.944 -11.040 1.00 43.34 H new ATOM 446 N CYS A 32 14.083 -5.274 -13.324 1.00 5.25 N ATOM 447 CA CYS A 32 14.153 -3.823 -13.447 1.00 52.42 C ATOM 448 C CYS A 32 15.404 -3.279 -12.765 1.00 11.31 C ATOM 449 O CYS A 32 15.844 -3.802 -11.743 1.00 54.10 O ATOM 450 CB CYS A 32 12.905 -3.179 -12.838 1.00 54.13 C ATOM 451 SG CYS A 32 11.358 -3.588 -13.706 1.00 12.11 S ATOM 0 H CYS A 32 13.142 -5.640 -13.179 1.00 5.25 H new ATOM 0 HA CYS A 32 14.202 -3.574 -14.507 1.00 52.42 H new ATOM 0 HB2 CYS A 32 12.819 -3.492 -11.797 1.00 54.13 H new ATOM 0 HB3 CYS A 32 13.032 -2.096 -12.836 1.00 54.13 H new ATOM 457 N GLY A 33 15.973 -2.224 -13.339 1.00 61.22 N ATOM 458 CA GLY A 33 17.169 -1.625 -12.775 1.00 3.15 C ATOM 459 C GLY A 33 17.250 -0.135 -13.037 1.00 31.42 C ATOM 460 O GLY A 33 16.446 0.433 -13.777 1.00 52.24 O ATOM 0 H GLY A 33 15.627 -1.773 -14.186 1.00 61.22 H new ATOM 0 HA2 GLY A 33 17.188 -1.803 -11.700 1.00 3.15 H new ATOM 0 HA3 GLY A 33 18.049 -2.113 -13.195 1.00 3.15 H new ATOM 464 N PRO A 34 18.240 0.526 -12.418 1.00 62.23 N ATOM 465 CA PRO A 34 18.448 1.969 -12.572 1.00 4.23 C ATOM 466 C PRO A 34 18.941 2.339 -13.966 1.00 44.34 C ATOM 467 O PRO A 34 19.285 1.466 -14.765 1.00 31.41 O ATOM 468 CB PRO A 34 19.518 2.287 -11.525 1.00 23.34 C ATOM 469 CG PRO A 34 20.252 1.006 -11.332 1.00 10.30 C ATOM 470 CD PRO A 34 19.236 -0.087 -11.522 1.00 41.11 C ATOM 0 HA PRO A 34 17.523 2.530 -12.440 1.00 4.23 H new ATOM 0 HB2 PRO A 34 20.185 3.078 -11.868 1.00 23.34 H new ATOM 0 HB3 PRO A 34 19.070 2.631 -10.593 1.00 23.34 H new ATOM 0 HG2 PRO A 34 21.066 0.911 -12.050 1.00 10.30 H new ATOM 0 HG3 PRO A 34 20.697 0.957 -10.338 1.00 10.30 H new ATOM 0 HD2 PRO A 34 19.682 -0.977 -11.966 1.00 41.11 H new ATOM 0 HD3 PRO A 34 18.791 -0.391 -10.575 1.00 41.11 H new